Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152146/Gau-27374.inp" -scrdir="/scratch/webmo-13362/152146/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27375. 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: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Vanillin -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42649 B2 1.36913 B3 1.38962 B4 1.40384 B5 1.39706 B6 1.39096 B7 1.40734 B8 1.35923 B9 0.97105 B10 1.08526 B11 1.08505 B12 1.47471 B13 1.22016 B14 1.11072 B15 1.08542 B16 1.08711 B17 1.09285 B18 1.09285 A1 116.37087 A2 126.2005 A3 119.46138 A4 120.48447 A5 119.86287 A6 119.98117 A7 120.16122 A8 107.26606 A9 121.61081 A10 121.18392 A11 120.93241 A12 124.97112 A13 114.74348 A14 119.31213 A15 105.911 A16 110.7246 A17 110.7246 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.06398 D16 61.06398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 estimate D2E/DX2 ! ! R2 R(1,17) 1.0871 estimate D2E/DX2 ! ! R3 R(1,18) 1.0928 estimate D2E/DX2 ! ! R4 R(1,19) 1.0928 estimate D2E/DX2 ! ! R5 R(2,3) 1.3691 estimate D2E/DX2 ! ! R6 R(3,4) 1.3896 estimate D2E/DX2 ! ! R7 R(3,8) 1.4073 estimate D2E/DX2 ! ! R8 R(4,5) 1.4038 estimate D2E/DX2 ! ! R9 R(4,16) 1.0854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3971 estimate D2E/DX2 ! ! R11 R(5,13) 1.4747 estimate D2E/DX2 ! ! R12 R(6,7) 1.391 estimate D2E/DX2 ! ! R13 R(6,12) 1.085 estimate D2E/DX2 ! ! R14 R(7,8) 1.3924 estimate D2E/DX2 ! ! R15 R(7,11) 1.0853 estimate D2E/DX2 ! ! R16 R(8,9) 1.3592 estimate D2E/DX2 ! ! R17 R(9,10) 0.971 estimate D2E/DX2 ! ! R18 R(13,14) 1.2202 estimate D2E/DX2 ! ! R19 R(13,15) 1.1107 estimate D2E/DX2 ! ! A1 A(2,1,17) 105.911 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.7246 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.7246 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.7657 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.7657 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.876 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3709 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.2005 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.8183 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.9812 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.4614 estimate D2E/DX2 ! ! A12 A(3,4,16) 121.2265 estimate D2E/DX2 ! ! A13 A(5,4,16) 119.3121 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.4845 estimate D2E/DX2 ! ! A15 A(4,5,13) 118.5831 estimate D2E/DX2 ! ! A16 A(6,5,13) 120.9324 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.8629 estimate D2E/DX2 ! ! A18 A(5,6,12) 118.9532 estimate D2E/DX2 ! ! A19 A(7,6,12) 121.1839 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0259 estimate D2E/DX2 ! ! A21 A(6,7,11) 121.6108 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.3633 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.1842 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.1612 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.6546 estimate D2E/DX2 ! ! A26 A(8,9,10) 107.2661 estimate D2E/DX2 ! ! A27 A(5,13,14) 124.9711 estimate D2E/DX2 ! ! A28 A(5,13,15) 114.7435 estimate D2E/DX2 ! ! A29 A(14,13,15) 120.2854 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.064 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.064 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D16 D(16,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(16,4,5,13) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,13,14) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(6,5,13,15) 180.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.426487 3 6 0 1.226659 0.000000 2.034629 4 6 0 2.460062 0.000000 1.394511 5 6 0 3.635949 0.000000 2.161354 6 6 0 3.571952 0.000000 3.556951 7 6 0 2.335226 0.000000 4.193562 8 6 0 1.163982 0.000000 3.440576 9 8 0 -0.040480 0.000000 4.070486 10 1 0 -0.725613 0.000000 3.382351 11 1 0 2.252467 0.000000 5.275664 12 1 0 4.496326 0.000000 4.125157 13 6 0 4.934312 0.000000 1.462056 14 8 0 6.024153 0.000000 2.010713 15 1 0 4.865277 0.000000 0.353483 16 1 0 2.531956 0.000000 0.311473 17 1 0 -1.045464 0.000000 -0.298025 18 1 0 0.494542 0.894531 -0.386734 19 1 0 0.494542 -0.894531 -0.386734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426487 0.000000 3 C 2.375796 1.369134 0.000000 4 C 2.827820 2.460270 1.389617 0.000000 5 C 4.229843 3.709468 2.412621 1.403837 0.000000 6 C 5.040907 4.159053 2.796045 2.431553 1.397064 7 C 4.799921 3.620771 2.426914 2.801833 2.412830 8 C 3.632137 2.326243 1.407344 2.422025 2.783349 9 O 4.070687 2.644308 2.397989 3.662451 4.142573 10 H 3.459308 2.086125 2.372281 3.755000 4.529244 11 H 5.736396 4.459794 3.399499 3.886701 3.407778 12 H 6.101956 5.244022 3.880855 3.406288 2.144008 13 C 5.146362 4.934440 3.751604 2.475172 1.474709 14 O 6.350857 6.052416 4.797554 3.616967 2.392951 15 H 4.878101 4.982195 4.008216 2.620840 2.186240 16 H 2.551042 2.766597 2.161728 1.085422 2.154266 17 H 1.087113 2.016666 3.256350 3.892736 5.288116 18 H 1.092850 2.081473 2.683128 2.799337 4.142629 19 H 1.092850 2.081473 2.683128 2.799337 4.142629 6 7 8 9 10 6 C 0.000000 7 C 1.390959 0.000000 8 C 2.410781 1.392408 0.000000 9 O 3.648751 2.378891 1.359233 0.000000 10 H 4.301110 3.166511 1.890491 0.971049 0.000000 11 H 2.166799 1.085262 2.133623 2.590378 3.528964 12 H 1.085046 2.162183 3.401936 4.537135 5.274505 13 C 2.498922 3.770461 4.257926 5.617158 5.976812 14 O 2.898990 4.286376 5.066140 6.404876 6.887723 15 H 3.454692 4.598627 4.819723 6.154881 6.358623 16 H 3.408038 3.887071 3.415061 4.554954 4.476835 17 H 6.015096 5.621692 4.342671 4.482620 3.694249 18 H 5.081662 5.016713 3.987059 4.577471 4.061399 19 H 5.081662 5.016713 3.987059 4.577471 4.061399 11 12 13 14 15 11 H 0.000000 12 H 2.521621 0.000000 13 C 4.662178 2.698877 0.000000 14 O 4.988540 2.608664 1.220155 0.000000 15 H 5.572670 3.789677 1.110721 2.022228 0.000000 16 H 4.972053 4.289864 2.663673 3.883665 2.333699 17 H 6.476292 7.090556 6.233427 7.437054 5.946539 18 H 5.996102 6.096854 4.891806 6.092991 4.522326 19 H 5.996102 6.096854 4.891806 6.092991 4.522326 16 17 18 19 16 H 0.000000 17 H 3.628970 0.000000 18 H 2.332110 1.783164 0.000000 19 H 2.332110 1.783164 1.789062 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744124 1.595641 0.000000 2 8 0 -2.361172 0.221518 0.000000 3 6 0 -1.016282 -0.034993 0.000000 4 6 0 0.000000 0.912744 0.000000 5 6 0 1.338587 0.489727 0.000000 6 6 0 1.651599 -0.871820 0.000000 7 6 0 0.631174 -1.817071 0.000000 8 6 0 -0.699220 -1.406156 0.000000 9 8 0 -1.690363 -2.336290 0.000000 10 1 0 -2.535081 -1.857345 0.000000 11 1 0 0.841952 -2.881668 0.000000 12 1 0 2.694580 -1.171012 0.000000 13 6 0 2.401557 1.511911 0.000000 14 8 0 3.598683 1.275971 0.000000 15 1 0 2.037451 2.561257 0.000000 16 1 0 -0.221495 1.975326 0.000000 17 1 0 -3.831218 1.602063 0.000000 18 1 0 -2.371558 2.100942 0.894531 19 1 0 -2.371558 2.100942 -0.894531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837648 0.7762279 0.5516479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9611715073 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Initial guess 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") 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') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 of the initial guess is 1-A'. 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) = -535.490606206 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0040 ********************************************************************** 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") 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.18804 -19.17443 -19.11681 -10.25908 -10.25795 Alpha occ. eigenvalues -- -10.25566 -10.24911 -10.20182 -10.19167 -10.19046 Alpha occ. eigenvalues -- -10.18977 -1.10793 -1.07706 -1.04162 -0.87708 Alpha occ. eigenvalues -- -0.78409 -0.77787 -0.72769 -0.66554 -0.63431 Alpha occ. eigenvalues -- -0.59089 -0.57968 -0.52831 -0.51706 -0.50122 Alpha occ. eigenvalues -- -0.49309 -0.47069 -0.45174 -0.43848 -0.43815 Alpha occ. eigenvalues -- -0.41840 -0.40675 -0.40334 -0.37731 -0.37072 Alpha occ. eigenvalues -- -0.36990 -0.34022 -0.26824 -0.26216 -0.23723 Alpha virt. eigenvalues -- -0.06869 -0.02615 -0.01182 -0.00644 0.01725 Alpha virt. eigenvalues -- 0.02153 0.02156 0.03859 0.03922 0.04198 Alpha virt. eigenvalues -- 0.05497 0.06454 0.06566 0.07332 0.07758 Alpha virt. eigenvalues -- 0.08828 0.10216 0.10582 0.10968 0.11462 Alpha virt. eigenvalues -- 0.11712 0.12780 0.12907 0.13785 0.14953 Alpha virt. eigenvalues -- 0.15093 0.15879 0.16171 0.16494 0.16991 Alpha virt. eigenvalues -- 0.17533 0.18472 0.18684 0.19264 0.20102 Alpha virt. eigenvalues -- 0.20299 0.20943 0.21876 0.22037 0.22878 Alpha virt. eigenvalues -- 0.23675 0.23772 0.24033 0.25284 0.26396 Alpha virt. eigenvalues -- 0.26535 0.27508 0.27883 0.28094 0.28790 Alpha virt. eigenvalues -- 0.29603 0.30970 0.31069 0.32368 0.32788 Alpha virt. eigenvalues -- 0.32998 0.34236 0.35037 0.36080 0.37239 Alpha virt. eigenvalues -- 0.38613 0.39933 0.40524 0.42194 0.43127 Alpha virt. eigenvalues -- 0.45576 0.47128 0.47866 0.48059 0.50407 Alpha virt. eigenvalues -- 0.51381 0.51774 0.52061 0.52761 0.53356 Alpha virt. eigenvalues -- 0.54691 0.55922 0.56205 0.57178 0.58086 Alpha virt. eigenvalues -- 0.58822 0.59945 0.60677 0.61143 0.63169 Alpha virt. eigenvalues -- 0.63311 0.63889 0.66085 0.68096 0.68726 Alpha virt. eigenvalues -- 0.69137 0.70717 0.70820 0.70950 0.73177 Alpha virt. eigenvalues -- 0.73682 0.75049 0.76064 0.76685 0.79748 Alpha virt. eigenvalues -- 0.80164 0.80637 0.81702 0.82036 0.83393 Alpha virt. eigenvalues -- 0.84773 0.86448 0.87623 0.89505 0.90997 Alpha virt. eigenvalues -- 0.91030 0.95268 0.95849 0.96572 1.00712 Alpha virt. eigenvalues -- 1.02149 1.02874 1.04481 1.05549 1.06570 Alpha virt. eigenvalues -- 1.07177 1.09307 1.09648 1.11109 1.12441 Alpha virt. eigenvalues -- 1.12913 1.14622 1.16780 1.18756 1.18791 Alpha virt. eigenvalues -- 1.19933 1.21472 1.21611 1.23657 1.23744 Alpha virt. eigenvalues -- 1.28167 1.29102 1.30644 1.32813 1.32960 Alpha virt. eigenvalues -- 1.33842 1.34585 1.37833 1.38216 1.40339 Alpha virt. eigenvalues -- 1.41892 1.46198 1.47860 1.50900 1.55266 Alpha virt. eigenvalues -- 1.55439 1.55490 1.58892 1.60839 1.62257 Alpha virt. eigenvalues -- 1.65129 1.67164 1.69146 1.72278 1.73297 Alpha virt. eigenvalues -- 1.73304 1.76808 1.77585 1.79182 1.82726 Alpha virt. eigenvalues -- 1.83405 1.86138 1.89081 1.89747 1.94972 Alpha virt. eigenvalues -- 1.98477 2.00407 2.02121 2.05978 2.06238 Alpha virt. eigenvalues -- 2.11315 2.12363 2.14511 2.18243 2.21836 Alpha virt. eigenvalues -- 2.22000 2.25070 2.29365 2.31394 2.34371 Alpha virt. eigenvalues -- 2.36776 2.37231 2.43045 2.49482 2.52535 Alpha virt. eigenvalues -- 2.55219 2.58881 2.60251 2.60705 2.62738 Alpha virt. eigenvalues -- 2.64899 2.67630 2.69188 2.71437 2.72767 Alpha virt. eigenvalues -- 2.75090 2.75268 2.79688 2.84110 2.86474 Alpha virt. eigenvalues -- 2.86986 2.88803 2.90349 2.91114 3.00568 Alpha virt. eigenvalues -- 3.03340 3.06506 3.06861 3.08691 3.09026 Alpha virt. eigenvalues -- 3.11066 3.15166 3.16051 3.17227 3.21312 Alpha virt. eigenvalues -- 3.25591 3.25619 3.28653 3.30840 3.33463 Alpha virt. eigenvalues -- 3.34215 3.37371 3.37405 3.38219 3.39416 Alpha virt. eigenvalues -- 3.41676 3.43529 3.44876 3.46383 3.47803 Alpha virt. eigenvalues -- 3.50183 3.54213 3.56072 3.57550 3.58759 Alpha virt. eigenvalues -- 3.60773 3.61662 3.62904 3.65580 3.66418 Alpha virt. eigenvalues -- 3.68200 3.68289 3.72073 3.76514 3.78668 Alpha virt. eigenvalues -- 3.80899 3.87169 3.91323 3.93876 3.95725 Alpha virt. eigenvalues -- 3.98567 3.99637 4.01017 4.06396 4.09074 Alpha virt. eigenvalues -- 4.15015 4.16149 4.20030 4.24215 4.43389 Alpha virt. eigenvalues -- 4.47316 4.66029 4.79488 4.84708 4.97385 Alpha virt. eigenvalues -- 5.03429 5.04570 5.23577 5.25403 5.44692 Alpha virt. eigenvalues -- 5.60047 5.83539 5.99574 6.03802 6.79616 Alpha virt. eigenvalues -- 6.82594 6.86503 6.90219 6.97702 7.01276 Alpha virt. eigenvalues -- 7.01444 7.02030 7.06792 7.22399 7.25358 Alpha virt. eigenvalues -- 7.28709 7.34548 7.42986 7.50872 23.70765 Alpha virt. eigenvalues -- 23.95204 23.97986 24.02862 24.06853 24.14705 Alpha virt. eigenvalues -- 24.16459 24.18824 49.97040 50.00131 50.04822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823833 0.221458 -0.038651 -0.148049 -0.054307 -0.003793 2 O 0.221458 8.581834 0.360069 0.171200 -0.005756 -0.010661 3 C -0.038651 0.360069 9.383681 -0.703760 -0.454860 -1.451287 4 C -0.148049 0.171200 -0.703760 9.979094 -1.517274 -0.704711 5 C -0.054307 -0.005756 -0.454860 -1.517274 8.136903 0.950883 6 C -0.003793 -0.010661 -1.451287 -0.704711 0.950883 7.689605 7 C 0.026274 0.019516 0.132305 -0.798877 0.060321 -0.968938 8 C 0.062637 -0.646950 -1.007338 -1.200025 -0.663841 0.692846 9 O 0.002982 -0.008085 0.057691 0.005403 -0.016987 -0.033233 10 H 0.001977 0.035136 -0.157997 -0.030955 0.002185 0.002995 11 H 0.000177 -0.000765 0.021600 -0.015379 0.030117 -0.086275 12 H 0.000200 0.000217 -0.006952 0.070511 -0.039072 0.415596 13 C -0.006095 -0.014760 -0.433994 0.617928 -0.725930 0.042298 14 O -0.000192 -0.000062 0.053478 -0.020340 0.089663 -0.222817 15 H 0.001226 -0.000165 0.122161 0.197862 -0.291338 -0.115314 16 H -0.001172 -0.010212 -0.070250 0.463586 -0.024676 0.003304 17 H 0.401651 -0.046118 0.012867 -0.009219 -0.000997 -0.000512 18 H 0.417702 -0.041090 -0.019694 0.002483 0.010841 0.000782 19 H 0.417702 -0.041090 -0.019694 0.002483 0.010841 0.000782 7 8 9 10 11 12 1 C 0.026274 0.062637 0.002982 0.001977 0.000177 0.000200 2 O 0.019516 -0.646950 -0.008085 0.035136 -0.000765 0.000217 3 C 0.132305 -1.007338 0.057691 -0.157997 0.021600 -0.006952 4 C -0.798877 -1.200025 0.005403 -0.030955 -0.015379 0.070511 5 C 0.060321 -0.663841 -0.016987 0.002185 0.030117 -0.039072 6 C -0.968938 0.692846 -0.033233 0.002995 -0.086275 0.415596 7 C 7.846947 -0.557241 -0.243360 0.087083 0.473481 -0.093092 8 C -0.557241 8.758529 0.311895 0.078422 -0.081462 0.014671 9 O -0.243360 0.311895 8.114387 0.271796 -0.000056 -0.000571 10 H 0.087083 0.078422 0.271796 0.396598 0.000063 0.000032 11 H 0.473481 -0.081462 -0.000056 0.000063 0.557317 -0.004968 12 H -0.093092 0.014671 -0.000571 0.000032 -0.004968 0.532640 13 C -0.043058 0.119934 -0.001451 0.000779 0.001237 -0.019401 14 O 0.066521 -0.027807 -0.000011 0.000000 0.000087 0.006283 15 H 0.004385 0.000718 -0.000027 0.000001 0.000030 0.000325 16 H -0.008351 -0.030462 -0.000212 -0.000089 0.000107 -0.000389 17 H 0.002105 0.010464 0.000007 0.000218 -0.000001 0.000000 18 H 0.000669 -0.000232 0.000101 -0.000004 -0.000002 0.000000 19 H 0.000669 -0.000232 0.000101 -0.000004 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.006095 -0.000192 0.001226 -0.001172 0.401651 0.417702 2 O -0.014760 -0.000062 -0.000165 -0.010212 -0.046118 -0.041090 3 C -0.433994 0.053478 0.122161 -0.070250 0.012867 -0.019694 4 C 0.617928 -0.020340 0.197862 0.463586 -0.009219 0.002483 5 C -0.725930 0.089663 -0.291338 -0.024676 -0.000997 0.010841 6 C 0.042298 -0.222817 -0.115314 0.003304 -0.000512 0.000782 7 C -0.043058 0.066521 0.004385 -0.008351 0.002105 0.000669 8 C 0.119934 -0.027807 0.000718 -0.030462 0.010464 -0.000232 9 O -0.001451 -0.000011 -0.000027 -0.000212 0.000007 0.000101 10 H 0.000779 0.000000 0.000001 -0.000089 0.000218 -0.000004 11 H 0.001237 0.000087 0.000030 0.000107 -0.000001 -0.000002 12 H -0.019401 0.006283 0.000325 -0.000389 0.000000 0.000000 13 C 5.562030 0.381552 0.402690 0.003753 -0.000104 0.001109 14 O 0.381552 8.160800 -0.067758 0.000143 0.000000 -0.000004 15 H 0.402690 -0.067758 0.660095 0.010758 0.000001 0.000014 16 H 0.003753 0.000143 0.010758 0.568239 0.000037 -0.000497 17 H -0.000104 0.000000 0.000001 0.000037 0.537182 -0.025580 18 H 0.001109 -0.000004 0.000014 -0.000497 -0.025580 0.558504 19 H 0.001109 -0.000004 0.000014 -0.000497 -0.025580 -0.047645 19 1 C 0.417702 2 O -0.041090 3 C -0.019694 4 C 0.002483 5 C 0.010841 6 C 0.000782 7 C 0.000669 8 C -0.000232 9 O 0.000101 10 H -0.000004 11 H -0.000002 12 H 0.000000 13 C 0.001109 14 O -0.000004 15 H 0.000014 16 H -0.000497 17 H -0.025580 18 H -0.047645 19 H 0.558504 Mulliken charges: 1 1 C -0.125560 2 O -0.563714 3 C 0.220625 4 C -0.361960 5 C 0.503284 6 C -0.201550 7 C -0.007360 8 C 0.165473 9 O -0.460372 10 H 0.311765 11 H 0.104695 12 H 0.123969 13 C 0.110375 14 O -0.419534 15 H 0.074322 16 H 0.096879 17 H 0.143578 18 H 0.142542 19 H 0.142542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303102 2 O -0.563714 3 C 0.220625 4 C -0.265081 5 C 0.503284 6 C -0.077581 7 C 0.097335 8 C 0.165473 9 O -0.148606 13 C 0.184696 14 O -0.419534 Electronic spatial extent (au): = 1931.4517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9871 Y= 1.4923 Z= 0.0000 Tot= 5.2056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4200 YY= -60.7846 ZZ= -66.1934 XY= -10.3747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9540 YY= 5.6814 ZZ= 0.2726 XY= -10.3747 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.7429 YYY= 13.8455 ZZZ= 0.0000 XYY= -6.0592 XXY= -19.2856 XXZ= 0.0000 XZZ= -3.7050 YZZ= 1.9447 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1757.1682 YYYY= -826.2357 ZZZZ= -77.2881 XXXY= -204.9621 XXXZ= 0.0000 YYYX= -127.8024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -394.7596 XXZZ= -278.3929 YYZZ= -155.0845 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.1487 N-N= 5.819611715073D+02 E-N=-2.415392899407D+03 KE= 5.333589675979D+02 Symmetry A' KE= 5.117671010776D+02 Symmetry A" KE= 2.159186652025D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003277393 0.000000000 0.001181458 2 8 0.002378218 0.000000000 -0.004390970 3 6 0.003394575 0.000000000 0.000300008 4 6 -0.003712541 0.000000000 0.004230938 5 6 0.003154415 0.000000000 -0.002240785 6 6 -0.004312112 0.000000000 0.001009894 7 6 0.002457989 0.000000000 -0.000769941 8 6 0.001588011 0.000000000 0.002674562 9 8 0.001607331 0.000000000 -0.005007887 10 1 0.000369040 0.000000000 0.002620941 11 1 0.000374086 0.000000000 -0.001669811 12 1 -0.001789939 0.000000000 -0.001039213 13 6 0.008828928 0.000000000 0.008064298 14 8 -0.010806306 0.000000000 -0.006421589 15 1 0.000313408 0.000000000 0.000300295 16 1 0.000028045 0.000000000 0.002367067 17 1 -0.000010812 0.000000000 -0.000544075 18 1 -0.000292471 0.000048543 -0.000332594 19 1 -0.000292471 -0.000048543 -0.000332594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010806306 RMS 0.002903800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012538905 RMS 0.002195912 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01101 0.01101 0.01341 0.01790 0.02060 Eigenvalues --- 0.02091 0.02100 0.02120 0.02134 0.02151 Eigenvalues --- 0.02169 0.02191 0.02199 0.02231 0.10145 Eigenvalues --- 0.10667 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22375 0.23493 0.24606 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32524 0.34485 0.34485 Eigenvalues --- 0.35148 0.35183 0.35347 0.35366 0.35391 Eigenvalues --- 0.41498 0.41595 0.42310 0.45197 0.45820 Eigenvalues --- 0.46765 0.47279 0.51143 0.53103 0.53163 Eigenvalues --- 0.95315 RFO step: Lambda=-9.74696841D-04 EMin= 1.10050464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02898965 RMS(Int)= 0.00031223 Iteration 2 RMS(Cart)= 0.00047620 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000209 ClnCor: largest displacement from symmetrization is 5.47D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69567 0.00003 0.00000 0.00008 0.00008 2.69575 R2 2.05435 0.00016 0.00000 0.00045 0.00045 2.05480 R3 2.06519 0.00003 0.00000 0.00007 0.00007 2.06526 R4 2.06519 0.00003 0.00000 0.00007 0.00007 2.06526 R5 2.58729 0.00330 0.00000 0.00644 0.00644 2.59373 R6 2.62599 -0.00488 0.00000 -0.01021 -0.01021 2.61579 R7 2.65949 -0.00031 0.00000 -0.00059 -0.00059 2.65890 R8 2.65287 -0.00083 0.00000 -0.00188 -0.00188 2.65099 R9 2.05115 -0.00236 0.00000 -0.00666 -0.00666 2.04449 R10 2.64007 -0.00188 0.00000 -0.00417 -0.00417 2.63590 R11 2.78680 -0.00239 0.00000 -0.00677 -0.00677 2.78003 R12 2.62853 -0.00538 0.00000 -0.01145 -0.01145 2.61708 R13 2.05044 -0.00207 0.00000 -0.00583 -0.00583 2.04461 R14 2.63127 -0.00217 0.00000 -0.00459 -0.00460 2.62667 R15 2.05085 -0.00169 0.00000 -0.00477 -0.00477 2.04607 R16 2.56858 -0.00286 0.00000 -0.00537 -0.00537 2.56321 R17 1.83502 -0.00212 0.00000 -0.00397 -0.00397 1.83104 R18 2.30576 -0.01254 0.00000 -0.01314 -0.01314 2.29262 R19 2.09896 -0.00032 0.00000 -0.00098 -0.00098 2.09798 A1 1.84850 0.00051 0.00000 0.00277 0.00276 1.85126 A2 1.93251 0.00038 0.00000 0.00260 0.00260 1.93511 A3 1.93251 0.00038 0.00000 0.00260 0.00260 1.93511 A4 1.91577 -0.00057 0.00000 -0.00395 -0.00395 1.91182 A5 1.91577 -0.00057 0.00000 -0.00395 -0.00395 1.91182 A6 1.91770 -0.00014 0.00000 -0.00014 -0.00015 1.91755 A7 2.03105 0.01041 0.00000 0.04146 0.04146 2.07252 A8 2.20261 0.00190 0.00000 0.00752 0.00752 2.21013 A9 1.98650 0.00004 0.00000 0.00008 0.00008 1.98659 A10 2.09407 -0.00194 0.00000 -0.00760 -0.00760 2.08647 A11 2.08499 0.00176 0.00000 0.00783 0.00784 2.09283 A12 2.11580 -0.00069 0.00000 -0.00273 -0.00274 2.11306 A13 2.08239 -0.00107 0.00000 -0.00510 -0.00510 2.07729 A14 2.10285 -0.00145 0.00000 -0.00623 -0.00623 2.09662 A15 2.06967 0.00132 0.00000 0.00547 0.00547 2.07514 A16 2.11067 0.00013 0.00000 0.00076 0.00076 2.11143 A17 2.09200 0.00096 0.00000 0.00372 0.00372 2.09573 A18 2.07613 -0.00042 0.00000 -0.00152 -0.00152 2.07460 A19 2.11506 -0.00053 0.00000 -0.00220 -0.00220 2.11286 A20 2.09485 -0.00028 0.00000 -0.00156 -0.00156 2.09329 A21 2.12251 -0.00011 0.00000 -0.00078 -0.00077 2.12173 A22 2.06583 0.00039 0.00000 0.00233 0.00234 2.06817 A23 2.09761 0.00095 0.00000 0.00383 0.00383 2.10144 A24 2.09721 -0.00056 0.00000 -0.00226 -0.00226 2.09495 A25 2.08837 -0.00039 0.00000 -0.00157 -0.00157 2.08680 A26 1.87215 0.00291 0.00000 0.01809 0.01809 1.89024 A27 2.18116 0.00114 0.00000 0.00515 0.00515 2.18631 A28 2.00265 -0.00026 0.00000 -0.00065 -0.00065 2.00200 A29 2.09938 -0.00088 0.00000 -0.00450 -0.00450 2.09488 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06577 -0.00017 0.00000 -0.00169 -0.00170 -1.06746 D3 1.06577 0.00017 0.00000 0.00169 0.00170 1.06746 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012539 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.105650 0.001800 NO RMS Displacement 0.028894 0.001200 NO Predicted change in Energy=-4.888991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038547 0.000000 -0.012193 2 8 0 0.016431 0.000000 1.413274 3 6 0 1.244362 0.000000 2.026510 4 6 0 2.479554 0.000000 1.401727 5 6 0 3.652621 0.000000 2.171069 6 6 0 3.576440 0.000000 3.563842 7 6 0 2.341889 0.000000 4.191398 8 6 0 1.177721 0.000000 3.431962 9 8 0 -0.027407 0.000000 4.054427 10 1 0 -0.719927 0.000000 3.376729 11 1 0 2.254660 0.000000 5.270614 12 1 0 4.494027 0.000000 4.137143 13 6 0 4.953411 0.000000 1.483929 14 8 0 6.035451 0.000000 2.032606 15 1 0 4.892616 0.000000 0.375395 16 1 0 2.559516 0.000000 0.322788 17 1 0 -1.094237 0.000000 -0.272679 18 1 0 0.438634 0.894517 -0.420291 19 1 0 0.438634 -0.894517 -0.420291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426528 0.000000 3 C 2.408769 1.372542 0.000000 4 C 2.887907 2.463150 1.384216 0.000000 5 C 4.288515 3.714314 2.412594 1.402844 0.000000 6 C 5.084896 4.159160 2.793203 2.424438 1.394856 7 C 4.830803 3.622944 2.427202 2.793066 2.408267 8 C 3.652603 2.328882 1.407031 2.411768 2.777586 9 O 4.066635 2.641516 2.393709 3.649887 4.133963 10 H 3.456743 2.096992 2.383594 3.759962 4.535724 11 H 5.759067 4.459679 3.397781 3.875418 3.400218 12 H 6.145016 5.241023 3.874932 3.397146 2.138554 13 C 5.211337 4.937486 3.748526 2.475223 1.471127 14 O 6.408952 6.050799 4.791093 3.611428 2.386849 15 H 4.946372 4.985416 4.004490 2.622255 2.182208 16 H 2.619570 2.767028 2.152278 1.081898 2.147329 17 H 1.087352 2.018916 3.279529 3.946596 5.338967 18 H 1.092889 2.083357 2.726938 2.878414 4.224336 19 H 1.092889 2.083357 2.726938 2.878414 4.224336 6 7 8 9 10 6 C 0.000000 7 C 1.384898 0.000000 8 C 2.402342 1.389975 0.000000 9 O 3.637086 2.373252 1.356391 0.000000 10 H 4.300440 3.168344 1.898451 0.968947 0.000000 11 H 2.158744 1.082736 2.130831 2.585912 3.526325 12 H 1.081961 2.152822 3.390452 4.522191 5.269112 13 C 2.494411 3.761707 4.248608 5.604999 5.980757 14 O 2.896794 4.278175 5.055269 6.391088 6.887800 15 H 3.449422 4.589999 4.810722 6.143444 6.364640 16 H 3.396847 3.874727 3.402399 4.540628 4.481217 17 H 6.044346 5.633378 4.345820 4.456677 3.668554 18 H 5.149690 5.068552 4.023215 4.586987 4.069371 19 H 5.149690 5.068552 4.023215 4.586987 4.069371 11 12 13 14 15 11 H 0.000000 12 H 2.509885 0.000000 13 C 4.649972 2.692690 0.000000 14 O 4.977859 2.608652 1.213201 0.000000 15 H 5.560754 3.782807 1.110201 2.013063 0.000000 16 H 4.957209 4.276872 2.660636 3.873706 2.333692 17 H 6.476358 7.118653 6.297597 7.493116 6.021827 18 H 6.040241 6.165758 4.980907 6.175858 4.612074 19 H 6.040241 6.165758 4.980907 6.175858 4.612074 16 17 18 19 16 H 0.000000 17 H 3.701958 0.000000 18 H 2.418774 1.780911 0.000000 19 H 2.418774 1.780911 1.789034 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815212 1.553316 0.000000 2 8 0 -2.359260 0.201618 0.000000 3 6 0 -1.008015 -0.039230 0.000000 4 6 0 0.000000 0.909432 0.000000 5 6 0 1.342780 0.503334 0.000000 6 6 0 1.663681 -0.854107 0.000000 7 6 0 0.657065 -1.805247 0.000000 8 6 0 -0.674378 -1.406133 0.000000 9 8 0 -1.654211 -2.344067 0.000000 10 1 0 -2.510146 -1.889939 0.000000 11 1 0 0.878674 -2.865061 0.000000 12 1 0 2.705960 -1.144438 0.000000 13 6 0 2.396075 1.530361 0.000000 14 8 0 3.589126 1.310167 0.000000 15 1 0 2.024193 2.576425 0.000000 16 1 0 -0.228501 1.966925 0.000000 17 1 0 -3.901469 1.504543 0.000000 18 1 0 -2.472957 2.079726 0.894517 19 1 0 -2.472957 2.079726 -0.894517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8894833 0.7719397 0.5499641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9185607826 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.93D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/152146/Gau-27375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006272 Ang= -0.72 deg. Initial guess 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") 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. 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) = -535.491000307 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001313437 0.000000000 0.001971381 2 8 0.000463117 0.000000000 -0.000564375 3 6 0.000008851 0.000000000 -0.001478013 4 6 -0.001604129 0.000000000 0.001067935 5 6 0.000923082 0.000000000 -0.001227913 6 6 -0.000685018 0.000000000 0.000209315 7 6 0.000281782 0.000000000 0.000228449 8 6 -0.002364451 0.000000000 0.000667783 9 8 0.000735047 0.000000000 -0.000393997 10 1 0.000694033 0.000000000 0.000143911 11 1 -0.000089146 0.000000000 -0.000006112 12 1 0.000181459 0.000000000 0.000122718 13 6 0.002100449 0.000000000 0.001608823 14 8 -0.001651982 0.000000000 -0.000812306 15 1 -0.000343547 0.000000000 -0.000626075 16 1 -0.000318916 0.000000000 -0.000915833 17 1 -0.000035507 0.000000000 0.000299372 18 1 0.000195720 0.000094519 -0.000147532 19 1 0.000195720 -0.000094519 -0.000147532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364451 RMS 0.000776928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726842 RMS 0.000725512 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-04 DEPred=-4.89D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 5.0454D-01 1.6882D-01 Trust test= 8.06D-01 RLast= 5.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.01101 0.01341 0.01788 0.02060 Eigenvalues --- 0.02091 0.02100 0.02120 0.02134 0.02151 Eigenvalues --- 0.02169 0.02191 0.02199 0.02231 0.10106 Eigenvalues --- 0.10646 0.15853 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16256 0.21737 Eigenvalues --- 0.22316 0.22771 0.24477 0.24806 0.25000 Eigenvalues --- 0.25000 0.30941 0.32750 0.34467 0.34485 Eigenvalues --- 0.34992 0.35149 0.35311 0.35380 0.35998 Eigenvalues --- 0.41536 0.41711 0.42690 0.45094 0.45828 Eigenvalues --- 0.46141 0.46784 0.52375 0.53126 0.54992 Eigenvalues --- 0.89836 RFO step: Lambda=-7.70018825D-05 EMin= 1.10050464D-02 Quartic linear search produced a step of -0.15424. Iteration 1 RMS(Cart)= 0.01095622 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00004921 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69575 -0.00204 -0.00001 -0.00413 -0.00414 2.69160 R2 2.05480 -0.00004 -0.00007 0.00001 -0.00006 2.05474 R3 2.06526 0.00022 -0.00001 0.00055 0.00054 2.06580 R4 2.06526 0.00022 -0.00001 0.00055 0.00054 2.06580 R5 2.59373 -0.00254 -0.00099 -0.00272 -0.00371 2.59002 R6 2.61579 -0.00136 0.00157 -0.00488 -0.00330 2.61248 R7 2.65890 0.00024 0.00009 0.00025 0.00035 2.65925 R8 2.65099 0.00011 0.00029 -0.00027 0.00002 2.65101 R9 2.04449 0.00089 0.00103 0.00061 0.00164 2.04613 R10 2.63590 0.00080 0.00064 0.00056 0.00121 2.63710 R11 2.78003 0.00001 0.00104 -0.00152 -0.00047 2.77956 R12 2.61708 0.00037 0.00177 -0.00186 -0.00009 2.61699 R13 2.04461 0.00022 0.00090 -0.00081 0.00009 2.04470 R14 2.62667 0.00022 0.00071 -0.00062 0.00009 2.62676 R15 2.04607 0.00000 0.00074 -0.00109 -0.00035 2.04572 R16 2.56321 -0.00138 0.00083 -0.00344 -0.00261 2.56060 R17 1.83104 -0.00060 0.00061 -0.00186 -0.00125 1.82980 R18 2.29262 -0.00184 0.00203 -0.00468 -0.00265 2.28997 R19 2.09798 0.00064 0.00015 0.00145 0.00160 2.09957 A1 1.85126 -0.00045 -0.00043 -0.00175 -0.00217 1.84908 A2 1.93511 0.00013 -0.00040 0.00127 0.00087 1.93598 A3 1.93511 0.00013 -0.00040 0.00127 0.00087 1.93598 A4 1.91182 0.00016 0.00061 0.00000 0.00061 1.91244 A5 1.91182 0.00016 0.00061 0.00000 0.00061 1.91244 A6 1.91755 -0.00015 0.00002 -0.00083 -0.00081 1.91674 A7 2.07252 -0.00373 -0.00640 -0.00323 -0.00962 2.06289 A8 2.21013 -0.00197 -0.00116 -0.00478 -0.00594 2.20419 A9 1.98659 0.00097 -0.00001 0.00348 0.00346 1.99005 A10 2.08647 0.00100 0.00117 0.00130 0.00248 2.08894 A11 2.09283 0.00024 -0.00121 0.00231 0.00110 2.09394 A12 2.11306 -0.00051 0.00042 -0.00297 -0.00255 2.11051 A13 2.07729 0.00028 0.00079 0.00066 0.00145 2.07874 A14 2.09662 -0.00078 0.00096 -0.00406 -0.00310 2.09353 A15 2.07514 0.00038 -0.00084 0.00252 0.00168 2.07681 A16 2.11143 0.00040 -0.00012 0.00154 0.00142 2.11285 A17 2.09573 0.00039 -0.00057 0.00262 0.00204 2.09777 A18 2.07460 -0.00018 0.00023 -0.00118 -0.00095 2.07365 A19 2.11286 -0.00020 0.00034 -0.00143 -0.00110 2.11176 A20 2.09329 -0.00005 0.00024 -0.00028 -0.00004 2.09325 A21 2.12173 0.00012 0.00012 0.00028 0.00040 2.12214 A22 2.06817 -0.00007 -0.00036 -0.00001 -0.00037 2.06780 A23 2.10144 -0.00079 -0.00059 -0.00190 -0.00249 2.09895 A24 2.09495 0.00060 0.00035 0.00155 0.00190 2.09685 A25 2.08680 0.00020 0.00024 0.00035 0.00059 2.08739 A26 1.89024 -0.00070 -0.00279 0.00031 -0.00248 1.88776 A27 2.18631 0.00018 -0.00079 0.00185 0.00105 2.18736 A28 2.00200 -0.00041 0.00010 -0.00220 -0.00210 1.99989 A29 2.09488 0.00023 0.00069 0.00036 0.00105 2.09593 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06746 0.00000 0.00026 -0.00035 -0.00009 -1.06755 D3 1.06746 0.00000 -0.00026 0.00035 0.00009 1.06755 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.040281 0.001800 NO RMS Displacement 0.010959 0.001200 NO Predicted change in Energy=-5.127740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022186 0.000000 -0.009296 2 8 0 0.014802 0.000000 1.414560 3 6 0 1.239161 0.000000 2.030537 4 6 0 2.470924 0.000000 1.402863 5 6 0 3.647135 0.000000 2.167409 6 6 0 3.572302 0.000000 3.560895 7 6 0 2.339705 0.000000 4.192174 8 6 0 1.173226 0.000000 3.436205 9 8 0 -0.029171 0.000000 4.060938 10 1 0 -0.721171 0.000000 3.383654 11 1 0 2.255331 0.000000 5.271431 12 1 0 4.491040 0.000000 4.132439 13 6 0 4.946043 0.000000 1.477251 14 8 0 6.028724 0.000000 2.021547 15 1 0 4.880192 0.000000 0.368157 16 1 0 2.544971 0.000000 0.322634 17 1 0 -1.075079 0.000000 -0.280744 18 1 0 0.459950 0.894499 -0.412347 19 1 0 0.459950 -0.894499 -0.412347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424336 0.000000 3 C 2.398314 1.370577 0.000000 4 C 2.865273 2.456150 1.382467 0.000000 5 C 4.266375 3.709531 2.411861 1.402854 0.000000 6 C 5.066222 4.154824 2.790259 2.422836 1.395495 7 C 4.819842 3.622198 2.425670 2.792396 2.410196 8 C 3.646984 2.330021 1.407214 2.412157 2.780300 9 O 4.070239 2.646743 2.393991 3.649087 4.135296 10 H 3.464201 2.102139 2.381980 3.756728 4.534462 11 H 5.750927 4.460429 3.396468 3.874571 3.401775 12 H 6.125617 5.236752 3.872042 3.395800 2.138580 13 C 5.185857 4.931640 3.747946 2.476236 1.470878 14 O 6.382619 6.044476 4.789572 3.611192 2.386052 15 H 4.916887 4.976643 4.002576 2.622057 2.181223 16 H 2.588527 2.755732 2.149900 1.082763 2.148943 17 H 1.087321 2.015414 3.270737 3.925388 5.319093 18 H 1.093176 2.082276 2.715691 2.852917 4.196834 19 H 1.093176 2.082276 2.715691 2.852917 4.196834 6 7 8 9 10 6 C 0.000000 7 C 1.384849 0.000000 8 C 2.402313 1.390022 0.000000 9 O 3.636020 2.372508 1.355009 0.000000 10 H 4.297130 3.165860 1.895126 0.968286 0.000000 11 H 2.158783 1.082550 2.130494 2.585390 3.524665 12 H 1.082009 2.152164 3.390078 4.520776 5.265721 13 C 2.495744 3.763483 4.251076 5.606085 5.979272 14 O 2.898897 4.280243 5.057382 6.391964 6.885958 15 H 3.450239 4.590988 4.811913 6.143164 6.361485 16 H 3.397314 3.874980 3.402353 4.538846 4.476330 17 H 6.029621 5.627410 4.344029 4.465884 3.681448 18 H 5.125770 5.053239 4.015003 4.587989 4.074899 19 H 5.125770 5.053239 4.015003 4.587989 4.074899 11 12 13 14 15 11 H 0.000000 12 H 2.509122 0.000000 13 C 4.651423 2.693892 0.000000 14 O 4.979984 2.611578 1.211799 0.000000 15 H 5.561653 3.784344 1.111047 2.013162 0.000000 16 H 4.957265 4.278060 2.664260 3.875930 2.335664 17 H 6.474432 7.103370 6.272515 7.467567 5.990519 18 H 6.027342 6.140432 4.949317 6.142899 4.576883 19 H 6.027342 6.140432 4.949317 6.142899 4.576883 16 17 18 19 16 H 0.000000 17 H 3.669990 0.000000 18 H 2.384878 1.781505 0.000000 19 H 2.384878 1.781505 1.788997 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786564 1.573231 0.000000 2 8 0 -2.356939 0.215234 0.000000 3 6 0 -1.009924 -0.037813 0.000000 4 6 0 0.000000 0.906257 0.000000 5 6 0 1.341867 0.497119 0.000000 6 6 0 1.655634 -0.862644 0.000000 7 6 0 0.645907 -1.810409 0.000000 8 6 0 -0.684234 -1.406819 0.000000 9 8 0 -1.666753 -2.339936 0.000000 10 1 0 -2.519174 -1.880635 0.000000 11 1 0 0.863536 -2.870858 0.000000 12 1 0 2.696669 -1.157581 0.000000 13 6 0 2.399019 1.519817 0.000000 14 8 0 3.590051 1.296438 0.000000 15 1 0 2.028775 2.567359 0.000000 16 1 0 -0.227821 1.964782 0.000000 17 1 0 -3.873455 1.542665 0.000000 18 1 0 -2.434815 2.093978 0.894499 19 1 0 -2.434815 2.093978 -0.894499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8860487 0.7749131 0.5511786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3367281382 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.92D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/152146/Gau-27375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002732 Ang= 0.31 deg. Initial guess 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") 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. 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) = -535.491051992 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000102277 0.000000000 0.000717549 2 8 0.000028503 0.000000000 -0.000195795 3 6 -0.000154422 0.000000000 -0.000159293 4 6 0.000139012 0.000000000 0.000066663 5 6 0.000197128 0.000000000 -0.000255298 6 6 0.000004134 0.000000000 -0.000067990 7 6 0.000116192 0.000000000 -0.000010156 8 6 -0.000738008 0.000000000 0.000301541 9 8 0.000231769 0.000000000 -0.000194876 10 1 -0.000153088 0.000000000 -0.000025584 11 1 -0.000007729 0.000000000 0.000131120 12 1 0.000186333 0.000000000 0.000145172 13 6 0.000307352 0.000000000 0.000208721 14 8 0.000102394 0.000000000 0.000108150 15 1 -0.000208546 0.000000000 -0.000300437 16 1 0.000007275 0.000000000 -0.000148207 17 1 -0.000009454 0.000000000 -0.000130991 18 1 0.000026716 0.000003835 -0.000095144 19 1 0.000026716 -0.000003835 -0.000095144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738008 RMS 0.000184341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417785 RMS 0.000134308 Search for a local minimum. Step number 3 out of a maximum of 93 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 DE= -5.17D-05 DEPred=-5.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9517D-02 Trust test= 1.01D+00 RLast= 1.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01101 0.01101 0.01341 0.01787 0.02060 Eigenvalues --- 0.02091 0.02100 0.02120 0.02134 0.02151 Eigenvalues --- 0.02169 0.02191 0.02199 0.02231 0.10108 Eigenvalues --- 0.10654 0.15368 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16327 0.21414 Eigenvalues --- 0.22369 0.22449 0.24315 0.24985 0.25000 Eigenvalues --- 0.25195 0.31997 0.32368 0.34470 0.34485 Eigenvalues --- 0.35139 0.35211 0.35364 0.35513 0.35766 Eigenvalues --- 0.40656 0.41605 0.42726 0.45257 0.45817 Eigenvalues --- 0.46722 0.48208 0.52082 0.53048 0.54404 Eigenvalues --- 0.90720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60959203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00695 -0.00695 Iteration 1 RMS(Cart)= 0.00079220 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.76D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69160 -0.00039 -0.00003 -0.00110 -0.00113 2.69048 R2 2.05474 0.00004 0.00000 0.00012 0.00012 2.05486 R3 2.06580 0.00005 0.00000 0.00017 0.00017 2.06597 R4 2.06580 0.00005 0.00000 0.00017 0.00017 2.06597 R5 2.59002 -0.00007 -0.00003 -0.00024 -0.00026 2.58975 R6 2.61248 0.00042 -0.00002 0.00070 0.00068 2.61316 R7 2.65925 0.00008 0.00000 0.00019 0.00019 2.65944 R8 2.65101 0.00021 0.00000 0.00046 0.00046 2.65148 R9 2.04613 0.00015 0.00001 0.00045 0.00046 2.04658 R10 2.63710 0.00022 0.00001 0.00050 0.00051 2.63761 R11 2.77956 0.00017 0.00000 0.00043 0.00042 2.77998 R12 2.61699 0.00034 0.00000 0.00067 0.00067 2.61765 R13 2.04470 0.00023 0.00000 0.00064 0.00064 2.04534 R14 2.62676 0.00035 0.00000 0.00073 0.00073 2.62749 R15 2.04572 0.00013 0.00000 0.00033 0.00033 2.04605 R16 2.56060 -0.00017 -0.00002 -0.00045 -0.00047 2.56013 R17 1.82980 0.00013 -0.00001 0.00017 0.00016 1.82996 R18 2.28997 0.00014 -0.00002 -0.00002 -0.00004 2.28993 R19 2.09957 0.00031 0.00001 0.00101 0.00102 2.10060 A1 1.84908 0.00017 -0.00002 0.00107 0.00105 1.85014 A2 1.93598 0.00007 0.00001 0.00042 0.00043 1.93641 A3 1.93598 0.00007 0.00001 0.00042 0.00043 1.93641 A4 1.91244 -0.00009 0.00000 -0.00048 -0.00048 1.91196 A5 1.91244 -0.00009 0.00000 -0.00048 -0.00048 1.91196 A6 1.91674 -0.00012 -0.00001 -0.00090 -0.00090 1.91584 A7 2.06289 0.00005 -0.00007 0.00003 -0.00004 2.06285 A8 2.20419 0.00021 -0.00004 0.00066 0.00062 2.20481 A9 1.99005 -0.00032 0.00002 -0.00112 -0.00110 1.98895 A10 2.08894 0.00011 0.00002 0.00046 0.00048 2.08943 A11 2.09394 0.00010 0.00001 0.00051 0.00052 2.09445 A12 2.11051 -0.00005 -0.00002 -0.00034 -0.00036 2.11016 A13 2.07874 -0.00005 0.00001 -0.00017 -0.00016 2.07858 A14 2.09353 -0.00018 -0.00002 -0.00089 -0.00092 2.09261 A15 2.07681 0.00011 0.00001 0.00054 0.00055 2.07736 A16 2.11285 0.00007 0.00001 0.00036 0.00037 2.11321 A17 2.09777 0.00006 0.00001 0.00034 0.00036 2.09813 A18 2.07365 0.00000 -0.00001 0.00000 0.00000 2.07365 A19 2.11176 -0.00006 -0.00001 -0.00034 -0.00035 2.11141 A20 2.09325 0.00012 0.00000 0.00053 0.00053 2.09378 A21 2.12214 -0.00006 0.00000 -0.00026 -0.00026 2.12188 A22 2.06780 -0.00006 0.00000 -0.00027 -0.00027 2.06753 A23 2.09895 -0.00021 -0.00002 -0.00095 -0.00097 2.09798 A24 2.09685 -0.00002 0.00001 -0.00001 0.00001 2.09686 A25 2.08739 0.00023 0.00000 0.00096 0.00096 2.08835 A26 1.88776 0.00016 -0.00002 0.00101 0.00099 1.88875 A27 2.18736 0.00005 0.00001 0.00031 0.00031 2.18768 A28 1.99989 -0.00023 -0.00001 -0.00145 -0.00146 1.99843 A29 2.09593 0.00017 0.00001 0.00114 0.00115 2.09708 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06755 0.00003 0.00000 0.00028 0.00028 -1.06727 D3 1.06755 -0.00003 0.00000 -0.00028 -0.00028 1.06727 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-2.397552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022703 0.000000 -0.008200 2 8 0 0.014817 0.000000 1.415044 3 6 0 1.239314 0.000000 2.030438 4 6 0 2.471518 0.000000 1.402841 5 6 0 3.648182 0.000000 2.167139 6 6 0 3.572509 0.000000 3.560849 7 6 0 2.339449 0.000000 4.191996 8 6 0 1.172426 0.000000 3.436161 9 8 0 -0.030169 0.000000 4.059975 10 1 0 -0.722448 0.000000 3.382853 11 1 0 2.255089 0.000000 5.271430 12 1 0 4.491197 0.000000 4.133111 13 6 0 4.947443 0.000000 1.477170 14 8 0 6.030153 0.000000 2.021360 15 1 0 4.880188 0.000000 0.367619 16 1 0 2.545405 0.000000 0.322358 17 1 0 -1.075475 0.000000 -0.280364 18 1 0 0.459476 0.894289 -0.411910 19 1 0 0.459476 -0.894289 -0.411910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423739 0.000000 3 C 2.397652 1.370438 0.000000 4 C 2.865689 2.456731 1.382825 0.000000 5 C 4.267024 3.710388 2.412743 1.403100 0.000000 6 C 5.065931 4.154714 2.790333 2.422639 1.395762 7 C 4.818860 3.621516 2.425414 2.792281 2.410980 8 C 3.645814 2.329157 1.407314 2.412889 2.782046 9 O 4.068182 2.645314 2.393869 3.649493 4.136797 10 H 3.462497 2.101388 2.382758 3.757907 4.536559 11 H 5.750029 4.459880 3.396443 3.874639 3.402547 12 H 6.125826 5.236970 3.872464 3.396097 2.139093 13 C 5.187357 4.933017 3.749177 2.477041 1.471101 14 O 6.384057 6.045815 4.790848 3.611987 2.386428 15 H 4.917274 4.976840 4.002616 2.621713 2.180852 16 H 2.589295 2.756418 2.150212 1.083006 2.149263 17 H 1.087383 2.015725 3.270788 3.926109 5.320075 18 H 1.093267 2.082124 2.715321 2.853311 4.197510 19 H 1.093267 2.082124 2.715321 2.853311 4.197510 6 7 8 9 10 6 C 0.000000 7 C 1.385201 0.000000 8 C 2.403320 1.390406 0.000000 9 O 3.637089 2.373293 1.354761 0.000000 10 H 4.298644 3.167007 1.895624 0.968373 0.000000 11 H 2.159093 1.082725 2.130814 2.586508 3.525968 12 H 1.082345 2.152553 3.391162 4.521957 5.267350 13 C 2.496430 3.764560 4.253046 5.607807 5.981579 14 O 2.900007 4.281700 5.059563 6.394017 6.888489 15 H 3.450615 4.591429 4.812843 6.143704 6.362482 16 H 3.397464 3.875115 3.403064 4.539093 4.477219 17 H 6.029815 5.627052 4.343457 4.464439 3.680189 18 H 5.125772 5.052723 4.014437 4.586640 4.073933 19 H 5.125772 5.052723 4.014437 4.586640 4.073933 11 12 13 14 15 11 H 0.000000 12 H 2.509173 0.000000 13 C 4.652438 2.694844 0.000000 14 O 4.981372 2.613021 1.211777 0.000000 15 H 5.562240 3.785531 1.111587 2.014268 0.000000 16 H 4.957580 4.278778 2.665216 3.876864 2.335222 17 H 6.474185 7.103984 6.274110 7.469128 5.990810 18 H 6.026968 6.140988 4.950780 6.144346 4.577129 19 H 6.026968 6.140988 4.950780 6.144346 4.577129 16 17 18 19 16 H 0.000000 17 H 3.670701 0.000000 18 H 2.385373 1.781329 0.000000 19 H 2.385373 1.781329 1.788578 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787634 1.570646 0.000000 2 8 0 -2.357028 0.213586 0.000000 3 6 0 -1.009924 -0.038229 0.000000 4 6 0 0.000000 0.906366 0.000000 5 6 0 1.342426 0.498223 0.000000 6 6 0 1.656089 -0.861839 0.000000 7 6 0 0.646327 -1.810082 0.000000 8 6 0 -0.684490 -1.407398 0.000000 9 8 0 -1.667014 -2.340149 0.000000 10 1 0 -2.519874 -1.881482 0.000000 11 1 0 0.864517 -2.870595 0.000000 12 1 0 2.697413 -1.156990 0.000000 13 6 0 2.399488 1.521335 0.000000 14 8 0 3.590624 1.298626 0.000000 15 1 0 2.027276 2.568753 0.000000 16 1 0 -0.228544 1.964983 0.000000 17 1 0 -3.874593 1.540290 0.000000 18 1 0 -2.436272 2.092204 0.894289 19 1 0 -2.436272 2.092204 -0.894289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8869949 0.7743962 0.5509969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2805883485 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.92D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/152146/Gau-27375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000224 Ang= -0.03 deg. Initial guess 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") 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -535.491054583 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000052027 0.000000000 0.000238798 2 8 -0.000015683 0.000000000 -0.000203452 3 6 0.000060261 0.000000000 -0.000001447 4 6 0.000051069 0.000000000 -0.000030106 5 6 -0.000062710 0.000000000 0.000028961 6 6 -0.000022868 0.000000000 -0.000013635 7 6 0.000029283 0.000000000 -0.000023993 8 6 -0.000181358 0.000000000 0.000131536 9 8 0.000167404 0.000000000 -0.000010147 10 1 0.000011529 0.000000000 -0.000037297 11 1 0.000024255 0.000000000 0.000022418 12 1 -0.000008938 0.000000000 0.000029671 13 6 0.000019723 0.000000000 -0.000012915 14 8 0.000004365 0.000000000 0.000017731 15 1 -0.000023862 0.000000000 -0.000023304 16 1 -0.000010063 0.000000000 0.000000491 17 1 -0.000002999 0.000000000 -0.000038087 18 1 0.000006310 0.000008899 -0.000037611 19 1 0.000006310 -0.000008899 -0.000037611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238798 RMS 0.000059818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180282 RMS 0.000034509 Search for a local minimum. Step number 4 out of a maximum of 93 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= -2.59D-06 DEPred=-2.40D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-03 DXNew= 5.0454D-01 1.3087D-02 Trust test= 1.08D+00 RLast= 4.36D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01101 0.01101 0.01341 0.01787 0.02060 Eigenvalues --- 0.02091 0.02100 0.02120 0.02134 0.02151 Eigenvalues --- 0.02169 0.02191 0.02199 0.02231 0.10071 Eigenvalues --- 0.10646 0.13601 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.16648 0.21529 Eigenvalues --- 0.22344 0.22514 0.24007 0.24963 0.24995 Eigenvalues --- 0.26632 0.30946 0.32384 0.34376 0.34485 Eigenvalues --- 0.35084 0.35178 0.35282 0.35401 0.35815 Eigenvalues --- 0.39201 0.41817 0.42871 0.45044 0.45889 Eigenvalues --- 0.46709 0.49030 0.52729 0.53387 0.55452 Eigenvalues --- 0.90576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.76732774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05922 -0.05611 -0.00311 Iteration 1 RMS(Cart)= 0.00021425 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69048 -0.00012 -0.00008 -0.00035 -0.00043 2.69004 R2 2.05486 0.00001 0.00001 0.00004 0.00004 2.05490 R3 2.06597 0.00002 0.00001 0.00008 0.00009 2.06607 R4 2.06597 0.00002 0.00001 0.00008 0.00009 2.06607 R5 2.58975 0.00008 -0.00003 0.00015 0.00013 2.58988 R6 2.61316 0.00000 0.00003 -0.00002 0.00001 2.61318 R7 2.65944 0.00009 0.00001 0.00024 0.00025 2.65969 R8 2.65148 -0.00003 0.00003 -0.00006 -0.00004 2.65144 R9 2.04658 0.00000 0.00003 0.00001 0.00004 2.04662 R10 2.63761 0.00000 0.00003 0.00001 0.00004 2.63765 R11 2.77998 0.00001 0.00002 0.00002 0.00004 2.78002 R12 2.61765 -0.00005 0.00004 -0.00013 -0.00009 2.61756 R13 2.04534 0.00001 0.00004 0.00003 0.00006 2.04540 R14 2.62749 0.00001 0.00004 0.00003 0.00007 2.62756 R15 2.04605 0.00002 0.00002 0.00006 0.00008 2.04613 R16 2.56013 -0.00018 -0.00004 -0.00039 -0.00043 2.55970 R17 1.82996 0.00002 0.00001 0.00003 0.00003 1.82999 R18 2.28993 0.00001 -0.00001 -0.00002 -0.00003 2.28990 R19 2.10060 0.00002 0.00007 0.00010 0.00017 2.10076 A1 1.85014 0.00005 0.00006 0.00031 0.00037 1.85050 A2 1.93641 0.00003 0.00003 0.00021 0.00023 1.93664 A3 1.93641 0.00003 0.00003 0.00021 0.00023 1.93664 A4 1.91196 -0.00003 -0.00003 -0.00021 -0.00024 1.91172 A5 1.91196 -0.00003 -0.00003 -0.00021 -0.00024 1.91172 A6 1.91584 -0.00004 -0.00006 -0.00029 -0.00034 1.91550 A7 2.06285 0.00009 -0.00003 0.00036 0.00033 2.06318 A8 2.20481 -0.00001 0.00002 -0.00011 -0.00009 2.20472 A9 1.98895 0.00002 -0.00005 0.00009 0.00004 1.98899 A10 2.08943 -0.00001 0.00004 0.00001 0.00005 2.08947 A11 2.09445 -0.00002 0.00003 -0.00006 -0.00003 2.09442 A12 2.11016 0.00000 -0.00003 -0.00005 -0.00007 2.11008 A13 2.07858 0.00002 -0.00001 0.00011 0.00010 2.07868 A14 2.09261 0.00003 -0.00006 0.00007 0.00001 2.09262 A15 2.07736 -0.00004 0.00004 -0.00012 -0.00008 2.07728 A16 2.11321 0.00001 0.00003 0.00005 0.00007 2.11329 A17 2.09813 0.00001 0.00003 0.00004 0.00007 2.09819 A18 2.07365 0.00003 0.00000 0.00020 0.00019 2.07384 A19 2.11141 -0.00004 -0.00002 -0.00024 -0.00026 2.11115 A20 2.09378 0.00000 0.00003 -0.00001 0.00002 2.09380 A21 2.12188 -0.00002 -0.00001 -0.00016 -0.00017 2.12170 A22 2.06753 0.00003 -0.00002 0.00017 0.00015 2.06768 A23 2.09798 -0.00001 -0.00007 -0.00005 -0.00011 2.09787 A24 2.09686 0.00002 0.00001 0.00009 0.00009 2.09695 A25 2.08835 -0.00001 0.00006 -0.00004 0.00002 2.08837 A26 1.88875 -0.00006 0.00005 -0.00041 -0.00036 1.88839 A27 2.18768 -0.00001 0.00002 -0.00002 0.00000 2.18767 A28 1.99843 -0.00002 -0.00009 -0.00017 -0.00026 1.99817 A29 2.09708 0.00003 0.00007 0.00019 0.00026 2.09734 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06727 0.00000 0.00002 0.00004 0.00006 -1.06722 D3 1.06727 0.00000 -0.00002 -0.00004 -0.00006 1.06722 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.711824D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4073 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,16) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4711 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3852 -DE/DX = -0.0001 ! ! R13 R(6,12) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0827 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3548 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.9684 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2118 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1116 -DE/DX = 0.0 ! ! A1 A(2,1,17) 106.005 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9479 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9479 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.547 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.547 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.7696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1928 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.3262 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.9585 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7153 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0033 -DE/DX = 0.0 ! ! A12 A(3,4,16) 120.9031 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.0936 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8978 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.0239 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.0783 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2137 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.8114 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.9749 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.9646 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.5746 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.4608 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2053 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.141 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6536 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.2173 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 125.3446 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.5017 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.1536 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1503 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1503 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022703 0.000000 -0.008200 2 8 0 0.014817 0.000000 1.415044 3 6 0 1.239314 0.000000 2.030438 4 6 0 2.471518 0.000000 1.402841 5 6 0 3.648182 0.000000 2.167139 6 6 0 3.572509 0.000000 3.560849 7 6 0 2.339449 0.000000 4.191996 8 6 0 1.172426 0.000000 3.436161 9 8 0 -0.030169 0.000000 4.059975 10 1 0 -0.722448 0.000000 3.382853 11 1 0 2.255089 0.000000 5.271430 12 1 0 4.491197 0.000000 4.133111 13 6 0 4.947443 0.000000 1.477170 14 8 0 6.030153 0.000000 2.021360 15 1 0 4.880188 0.000000 0.367619 16 1 0 2.545405 0.000000 0.322358 17 1 0 -1.075475 0.000000 -0.280364 18 1 0 0.459476 0.894289 -0.411910 19 1 0 0.459476 -0.894289 -0.411910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423739 0.000000 3 C 2.397652 1.370438 0.000000 4 C 2.865689 2.456731 1.382825 0.000000 5 C 4.267024 3.710388 2.412743 1.403100 0.000000 6 C 5.065931 4.154714 2.790333 2.422639 1.395762 7 C 4.818860 3.621516 2.425414 2.792281 2.410980 8 C 3.645814 2.329157 1.407314 2.412889 2.782046 9 O 4.068182 2.645314 2.393869 3.649493 4.136797 10 H 3.462497 2.101388 2.382758 3.757907 4.536559 11 H 5.750029 4.459880 3.396443 3.874639 3.402547 12 H 6.125826 5.236970 3.872464 3.396097 2.139093 13 C 5.187357 4.933017 3.749177 2.477041 1.471101 14 O 6.384057 6.045815 4.790848 3.611987 2.386428 15 H 4.917274 4.976840 4.002616 2.621713 2.180852 16 H 2.589295 2.756418 2.150212 1.083006 2.149263 17 H 1.087383 2.015725 3.270788 3.926109 5.320075 18 H 1.093267 2.082124 2.715321 2.853311 4.197510 19 H 1.093267 2.082124 2.715321 2.853311 4.197510 6 7 8 9 10 6 C 0.000000 7 C 1.385201 0.000000 8 C 2.403320 1.390406 0.000000 9 O 3.637089 2.373293 1.354761 0.000000 10 H 4.298644 3.167007 1.895624 0.968373 0.000000 11 H 2.159093 1.082725 2.130814 2.586508 3.525968 12 H 1.082345 2.152553 3.391162 4.521957 5.267350 13 C 2.496430 3.764560 4.253046 5.607807 5.981579 14 O 2.900007 4.281700 5.059563 6.394017 6.888489 15 H 3.450615 4.591429 4.812843 6.143704 6.362482 16 H 3.397464 3.875115 3.403064 4.539093 4.477219 17 H 6.029815 5.627052 4.343457 4.464439 3.680189 18 H 5.125772 5.052723 4.014437 4.586640 4.073933 19 H 5.125772 5.052723 4.014437 4.586640 4.073933 11 12 13 14 15 11 H 0.000000 12 H 2.509173 0.000000 13 C 4.652438 2.694844 0.000000 14 O 4.981372 2.613021 1.211777 0.000000 15 H 5.562240 3.785531 1.111587 2.014268 0.000000 16 H 4.957580 4.278778 2.665216 3.876864 2.335222 17 H 6.474185 7.103984 6.274110 7.469128 5.990810 18 H 6.026968 6.140988 4.950780 6.144346 4.577129 19 H 6.026968 6.140988 4.950780 6.144346 4.577129 16 17 18 19 16 H 0.000000 17 H 3.670701 0.000000 18 H 2.385373 1.781329 0.000000 19 H 2.385373 1.781329 1.788578 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787634 1.570646 0.000000 2 8 0 -2.357028 0.213586 0.000000 3 6 0 -1.009924 -0.038229 0.000000 4 6 0 0.000000 0.906366 0.000000 5 6 0 1.342426 0.498223 0.000000 6 6 0 1.656089 -0.861839 0.000000 7 6 0 0.646327 -1.810082 0.000000 8 6 0 -0.684490 -1.407398 0.000000 9 8 0 -1.667014 -2.340149 0.000000 10 1 0 -2.519874 -1.881482 0.000000 11 1 0 0.864517 -2.870595 0.000000 12 1 0 2.697413 -1.156990 0.000000 13 6 0 2.399488 1.521335 0.000000 14 8 0 3.590624 1.298626 0.000000 15 1 0 2.027276 2.568753 0.000000 16 1 0 -0.228544 1.964983 0.000000 17 1 0 -3.874593 1.540290 0.000000 18 1 0 -2.436272 2.092204 0.894289 19 1 0 -2.436272 2.092204 -0.894289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8869949 0.7743962 0.5509969 ********************************************************************** 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") 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.18655 -19.17415 -19.11628 -10.25754 -10.25750 Alpha occ. eigenvalues -- -10.25472 -10.24903 -10.20006 -10.19015 -10.18887 Alpha occ. eigenvalues -- -10.18814 -1.10712 -1.07777 -1.04594 -0.87820 Alpha occ. eigenvalues -- -0.78471 -0.77886 -0.72718 -0.66643 -0.63458 Alpha occ. eigenvalues -- -0.59115 -0.58044 -0.52808 -0.51782 -0.50019 Alpha occ. eigenvalues -- -0.49410 -0.47027 -0.45220 -0.43923 -0.43905 Alpha occ. eigenvalues -- -0.41859 -0.40682 -0.40520 -0.37486 -0.37017 Alpha occ. eigenvalues -- -0.36943 -0.34050 -0.26818 -0.26173 -0.23679 Alpha virt. eigenvalues -- -0.06737 -0.02457 -0.01182 -0.00570 0.01729 Alpha virt. eigenvalues -- 0.02163 0.02243 0.03935 0.03962 0.04211 Alpha virt. eigenvalues -- 0.05467 0.06467 0.06580 0.07349 0.07730 Alpha virt. eigenvalues -- 0.08830 0.10245 0.10600 0.10960 0.11436 Alpha virt. eigenvalues -- 0.11743 0.12758 0.12929 0.13812 0.15080 Alpha virt. eigenvalues -- 0.15121 0.15895 0.16286 0.16540 0.17032 Alpha virt. eigenvalues -- 0.17558 0.18541 0.18726 0.19341 0.20163 Alpha virt. eigenvalues -- 0.20299 0.20999 0.21973 0.22119 0.22860 Alpha virt. eigenvalues -- 0.23762 0.23800 0.24076 0.25351 0.26458 Alpha virt. eigenvalues -- 0.26697 0.27549 0.27921 0.28067 0.28818 Alpha virt. eigenvalues -- 0.29695 0.31079 0.31098 0.32503 0.32750 Alpha virt. eigenvalues -- 0.33166 0.34243 0.35210 0.36146 0.37204 Alpha virt. eigenvalues -- 0.38432 0.40030 0.40673 0.42350 0.43236 Alpha virt. eigenvalues -- 0.45829 0.47197 0.47937 0.48370 0.50535 Alpha virt. eigenvalues -- 0.51413 0.51823 0.52109 0.52920 0.53522 Alpha virt. eigenvalues -- 0.54904 0.55887 0.56375 0.57056 0.58150 Alpha virt. eigenvalues -- 0.58886 0.59966 0.60692 0.61274 0.63230 Alpha virt. eigenvalues -- 0.63388 0.63946 0.65918 0.68215 0.68835 Alpha virt. eigenvalues -- 0.69422 0.70794 0.70898 0.71136 0.73304 Alpha virt. eigenvalues -- 0.73792 0.75210 0.76232 0.76851 0.79742 Alpha virt. eigenvalues -- 0.80141 0.80866 0.81855 0.82387 0.83429 Alpha virt. eigenvalues -- 0.84878 0.86670 0.87517 0.89454 0.91015 Alpha virt. eigenvalues -- 0.91200 0.95292 0.95967 0.96557 1.00584 Alpha virt. eigenvalues -- 1.02141 1.02821 1.04479 1.05630 1.06679 Alpha virt. eigenvalues -- 1.07252 1.09343 1.09732 1.11113 1.12247 Alpha virt. eigenvalues -- 1.12949 1.14690 1.16984 1.18710 1.18949 Alpha virt. eigenvalues -- 1.20064 1.21642 1.21951 1.23717 1.23744 Alpha virt. eigenvalues -- 1.28350 1.29254 1.30824 1.33218 1.33336 Alpha virt. eigenvalues -- 1.34310 1.34898 1.37727 1.38550 1.40508 Alpha virt. eigenvalues -- 1.41783 1.46414 1.48267 1.51095 1.55298 Alpha virt. eigenvalues -- 1.55633 1.55655 1.59316 1.61128 1.62386 Alpha virt. eigenvalues -- 1.65149 1.67420 1.69664 1.72556 1.73558 Alpha virt. eigenvalues -- 1.73647 1.76983 1.77833 1.79582 1.82363 Alpha virt. eigenvalues -- 1.83275 1.86415 1.88845 1.89839 1.95397 Alpha virt. eigenvalues -- 1.98632 2.00734 2.02179 2.06041 2.06333 Alpha virt. eigenvalues -- 2.11781 2.12422 2.14395 2.17627 2.21984 Alpha virt. eigenvalues -- 2.22331 2.24901 2.29556 2.31624 2.34428 Alpha virt. eigenvalues -- 2.37105 2.37230 2.43466 2.49722 2.52738 Alpha virt. eigenvalues -- 2.55509 2.59432 2.60668 2.61094 2.63048 Alpha virt. eigenvalues -- 2.64641 2.68079 2.69533 2.71474 2.73018 Alpha virt. eigenvalues -- 2.75228 2.75501 2.79675 2.84305 2.86505 Alpha virt. eigenvalues -- 2.87217 2.88535 2.90606 2.91102 3.01060 Alpha virt. eigenvalues -- 3.03490 3.06643 3.07035 3.09058 3.09286 Alpha virt. eigenvalues -- 3.11406 3.15028 3.15969 3.17530 3.20799 Alpha virt. eigenvalues -- 3.25475 3.25713 3.28733 3.30889 3.33464 Alpha virt. eigenvalues -- 3.33742 3.37137 3.37283 3.37849 3.39486 Alpha virt. eigenvalues -- 3.41794 3.43661 3.45021 3.46561 3.48085 Alpha virt. eigenvalues -- 3.49826 3.54164 3.56439 3.57863 3.59137 Alpha virt. eigenvalues -- 3.61112 3.62098 3.62613 3.64619 3.65987 Alpha virt. eigenvalues -- 3.68532 3.68737 3.72364 3.77123 3.78335 Alpha virt. eigenvalues -- 3.81222 3.86875 3.91572 3.94750 3.96316 Alpha virt. eigenvalues -- 3.98713 3.99871 4.01142 4.06830 4.09261 Alpha virt. eigenvalues -- 4.14927 4.16274 4.20200 4.24150 4.44225 Alpha virt. eigenvalues -- 4.48211 4.67156 4.79978 4.85705 4.97458 Alpha virt. eigenvalues -- 5.03547 5.04753 5.24162 5.26539 5.44086 Alpha virt. eigenvalues -- 5.60215 5.84712 6.01181 6.05571 6.79757 Alpha virt. eigenvalues -- 6.82654 6.86678 6.90302 6.97736 7.01566 Alpha virt. eigenvalues -- 7.01814 7.02526 7.06401 7.22425 7.25738 Alpha virt. eigenvalues -- 7.29148 7.34270 7.44374 7.51338 23.70649 Alpha virt. eigenvalues -- 23.96132 23.98150 24.03788 24.07827 24.15588 Alpha virt. eigenvalues -- 24.17458 24.19896 49.97235 50.00711 50.04892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820805 0.218861 -0.027583 -0.148704 -0.051772 -0.001971 2 O 0.218861 8.593118 0.349955 0.166987 -0.003220 -0.011328 3 C -0.027583 0.349955 9.481781 -0.834407 -0.432087 -1.460785 4 C -0.148704 0.166987 -0.834407 10.056824 -1.441934 -0.625176 5 C -0.051772 -0.003220 -0.432087 -1.441934 8.071192 0.923248 6 C -0.001971 -0.011328 -1.460785 -0.625176 0.923248 7.694425 7 C 0.024209 0.019521 0.125288 -0.891626 0.094161 -0.988365 8 C 0.057950 -0.633704 -0.979744 -1.202250 -0.702926 0.683610 9 O 0.003206 -0.008928 0.067400 0.002463 -0.015203 -0.035759 10 H 0.001405 0.034708 -0.161259 -0.031481 0.002110 0.003068 11 H 0.000166 -0.000773 0.022201 -0.014762 0.030240 -0.087871 12 H 0.000179 0.000226 -0.007454 0.071137 -0.039364 0.418362 13 C -0.006728 -0.015306 -0.444020 0.646288 -0.741725 0.018167 14 O -0.000178 -0.000061 0.055126 -0.025864 0.088827 -0.219826 15 H 0.001135 -0.000161 0.125898 0.192242 -0.291395 -0.115716 16 H -0.000590 -0.011146 -0.072255 0.461475 -0.023285 0.005189 17 H 0.401967 -0.046173 0.011530 -0.009678 -0.000395 -0.000476 18 H 0.418425 -0.041829 -0.018321 0.002801 0.009311 0.000660 19 H 0.418425 -0.041829 -0.018321 0.002801 0.009311 0.000660 7 8 9 10 11 12 1 C 0.024209 0.057950 0.003206 0.001405 0.000166 0.000179 2 O 0.019521 -0.633704 -0.008928 0.034708 -0.000773 0.000226 3 C 0.125288 -0.979744 0.067400 -0.161259 0.022201 -0.007454 4 C -0.891626 -1.202250 0.002463 -0.031481 -0.014762 0.071137 5 C 0.094161 -0.702926 -0.015203 0.002110 0.030240 -0.039364 6 C -0.988365 0.683610 -0.035759 0.003068 -0.087871 0.418362 7 C 7.904453 -0.542120 -0.241154 0.086622 0.475349 -0.096701 8 C -0.542120 8.747687 0.301638 0.083436 -0.082316 0.016105 9 O -0.241154 0.301638 8.114332 0.272993 0.000088 -0.000601 10 H 0.086622 0.083436 0.272993 0.396326 0.000030 0.000033 11 H 0.475349 -0.082316 0.000088 0.000030 0.557903 -0.005160 12 H -0.096701 0.016105 -0.000601 0.000033 -0.005160 0.535577 13 C -0.030287 0.118187 -0.001532 0.000841 0.001199 -0.020145 14 O 0.066458 -0.028388 -0.000011 0.000000 0.000090 0.006315 15 H 0.003849 0.001114 -0.000029 0.000001 0.000031 0.000326 16 H -0.008566 -0.030725 -0.000222 -0.000089 0.000111 -0.000404 17 H 0.001973 0.011194 -0.000016 0.000253 -0.000001 0.000000 18 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 19 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.006728 -0.000178 0.001135 -0.000590 0.401967 0.418425 2 O -0.015306 -0.000061 -0.000161 -0.011146 -0.046173 -0.041829 3 C -0.444020 0.055126 0.125898 -0.072255 0.011530 -0.018321 4 C 0.646288 -0.025864 0.192242 0.461475 -0.009678 0.002801 5 C -0.741725 0.088827 -0.291395 -0.023285 -0.000395 0.009311 6 C 0.018167 -0.219826 -0.115716 0.005189 -0.000476 0.000660 7 C -0.030287 0.066458 0.003849 -0.008566 0.001973 0.000846 8 C 0.118187 -0.028388 0.001114 -0.030725 0.011194 -0.000570 9 O -0.001532 -0.000011 -0.000029 -0.000222 -0.000016 0.000097 10 H 0.000841 0.000000 0.000001 -0.000089 0.000253 -0.000005 11 H 0.001199 0.000090 0.000031 0.000111 -0.000001 -0.000002 12 H -0.020145 0.006315 0.000326 -0.000404 0.000000 0.000000 13 C 5.573030 0.380428 0.404818 0.004174 -0.000082 0.001038 14 O 0.380428 8.162877 -0.069630 0.000137 0.000000 -0.000003 15 H 0.404818 -0.069630 0.665201 0.010835 0.000002 0.000008 16 H 0.004174 0.000137 0.010835 0.571171 0.000008 -0.000299 17 H -0.000082 0.000000 0.000002 0.000008 0.538261 -0.026122 18 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 0.559291 19 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 -0.047392 19 1 C 0.418425 2 O -0.041829 3 C -0.018321 4 C 0.002801 5 C 0.009311 6 C 0.000660 7 C 0.000846 8 C -0.000570 9 O 0.000097 10 H -0.000005 11 H -0.000002 12 H 0.000000 13 C 0.001038 14 O -0.000003 15 H 0.000008 16 H -0.000299 17 H -0.026122 18 H -0.047392 19 H 0.559291 Mulliken charges: 1 1 C -0.129205 2 O -0.568917 3 C 0.217056 4 C -0.377134 5 C 0.514907 6 C -0.200115 7 C -0.004756 8 C 0.182391 9 O -0.458858 10 H 0.311013 11 H 0.103479 12 H 0.121568 13 C 0.110617 14 O -0.416294 15 H 0.071461 16 H 0.094781 17 H 0.143878 18 H 0.142065 19 H 0.142065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298803 2 O -0.568917 3 C 0.217056 4 C -0.282353 5 C 0.514907 6 C -0.078547 7 C 0.098723 8 C 0.182391 9 O -0.147845 13 C 0.182078 14 O -0.416294 Electronic spatial extent (au): = 1934.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0292 Y= 1.3915 Z= 0.0000 Tot= 5.2182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8555 YY= -60.9544 ZZ= -66.1192 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5458 YY= 5.3553 ZZ= 0.1905 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.0078 YYY= 13.0457 ZZZ= 0.0000 XYY= -6.7076 XXY= -19.7935 XXZ= 0.0000 XZZ= -3.6364 YZZ= 1.9051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1753.3757 YYYY= -826.4083 ZZZZ= -77.1417 XXXY= -205.3185 XXXZ= 0.0000 YYYX= -127.3557 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -395.0044 XXZZ= -278.9782 YYZZ= -154.6002 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.2415 N-N= 5.822805883485D+02 E-N=-2.416116496310D+03 KE= 5.334491321837D+02 Symmetry A' KE= 5.118470889646D+02 Symmetry A" KE= 2.160204321918D+01 B after Tr= -0.016654 0.000000 0.006761 Rot= 1.000000 0.000000 -0.000790 0.000000 Ang= -0.09 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 H,7,B10,6,A9,5,D8,0 H,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42373909 B2=1.37043816 B3=1.38282523 B4=1.40310023 B5=1.39576242 B6=1.38520146 B7=1.40731355 B8=1.35476126 B9=0.96837289 B10=1.08272512 B11=1.08234509 B12=1.47110101 B13=1.2117771 B14=1.1115873 B15=1.08300588 B16=1.08738279 B17=1.09326668 B18=1.09326668 A1=118.19280052 A2=126.32623436 A3=120.00328811 A4=119.89775963 A5=120.21373101 A6=119.71529977 A7=120.14104436 A8=108.21730821 A9=121.57458806 A10=120.97486643 A11=121.07829874 A12=125.34462043 A13=114.50173968 A14=119.09361969 A15=106.00496741 A16=110.94787072 A17=110.94787072 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=-61.15026083 D16=61.15026083 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\ZDANOVSKAIA\27-A ug-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Vanillin \\0,1\C,-0.0191136972,0.,-0.011710693\O,0.0184067505,0.,1.4115339144\C ,1.2429030369,0.,2.0269277718\C,2.4751070391,0.,1.3993300412\C,3.65177 08077,0.,2.1636288212\C,3.576098186,0.,3.5573383949\C,2.3430386624,0., 4.1884859939\C,1.1760153099,0.,3.4326508849\O,-0.0265794326,0.,4.05646 49264\H,-0.7188589349,0.,3.3793422271\H,2.2586781802,0.,5.2679196427\H ,4.4947860844,0.,4.1296000921\C,4.9510321869,0.,1.473659217\O,6.033742 1456,0.,2.0178493343\H,4.8837777496,0.,0.3641083313\H,2.5489944912,0., 0.3188475673\H,-1.0718852398,0.,-0.2838749851\H,0.463065692,0.89428915 38,-0.4154209593\H,0.463065692,-0.8942891538,-0.4154209593\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-535.4910546\RMSD=3.235e-09\RMSF=5.982e-0 5\Dipole=-1.74934,0.,-1.0745189\Quadrupole=-7.581027,0.1416442,7.43938 28,0.,4.3240738,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 51 minutes 4.0 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:23:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/152146/Gau-27375.chk" -------- Vanillin -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0227029945,0.,-0.0082001995 O,0,0.0148174533,0.,1.4150444079 C,0,1.2393137397,0.,2.0304382653 C,0,2.4715177419,0.,1.4028405347 C,0,3.6481815104,0.,2.1671393147 C,0,3.5725088888,0.,3.5608488884 C,0,2.3394493651,0.,4.1919964873 C,0,1.1724260126,0.,3.4361613784 O,0,-0.0301687299,0.,4.0599754198 H,0,-0.7224482321,0.,3.3828527206 H,0,2.2550888829,0.,5.2714301361 H,0,4.4911967871,0.,4.1331105855 C,0,4.9474428896,0.,1.4771697104 O,0,6.0301528484,0.,2.0213598278 H,0,4.8801884523,0.,0.3676188247 H,0,2.5454051939,0.,0.3223580608 H,0,-1.0754745371,0.,-0.2803644916 H,0,0.4594763948,0.8942891538,-0.4119104658 H,0,0.4594763948,-0.8942891538,-0.4119104658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3704 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4073 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4031 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4711 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3852 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3548 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9684 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2118 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1116 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 106.005 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.9479 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.9479 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.547 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.547 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.7696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1928 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.3262 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.9585 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.7153 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0033 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 120.9031 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 119.0936 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.8978 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.0239 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 121.0783 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.2137 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 118.8114 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 120.9749 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.9646 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.5746 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.4608 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.2053 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.141 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.6536 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 108.2173 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 125.3446 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 114.5017 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.1536 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.1503 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.1503 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 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 -0.022703 0.000000 -0.008200 2 8 0 0.014817 0.000000 1.415044 3 6 0 1.239314 0.000000 2.030438 4 6 0 2.471518 0.000000 1.402841 5 6 0 3.648182 0.000000 2.167139 6 6 0 3.572509 0.000000 3.560849 7 6 0 2.339449 0.000000 4.191996 8 6 0 1.172426 0.000000 3.436161 9 8 0 -0.030169 0.000000 4.059975 10 1 0 -0.722448 0.000000 3.382853 11 1 0 2.255089 0.000000 5.271430 12 1 0 4.491197 0.000000 4.133111 13 6 0 4.947443 0.000000 1.477170 14 8 0 6.030153 0.000000 2.021360 15 1 0 4.880188 0.000000 0.367619 16 1 0 2.545405 0.000000 0.322358 17 1 0 -1.075475 0.000000 -0.280364 18 1 0 0.459476 0.894289 -0.411910 19 1 0 0.459476 -0.894289 -0.411910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423739 0.000000 3 C 2.397652 1.370438 0.000000 4 C 2.865689 2.456731 1.382825 0.000000 5 C 4.267024 3.710388 2.412743 1.403100 0.000000 6 C 5.065931 4.154714 2.790333 2.422639 1.395762 7 C 4.818860 3.621516 2.425414 2.792281 2.410980 8 C 3.645814 2.329157 1.407314 2.412889 2.782046 9 O 4.068182 2.645314 2.393869 3.649493 4.136797 10 H 3.462497 2.101388 2.382758 3.757907 4.536559 11 H 5.750029 4.459880 3.396443 3.874639 3.402547 12 H 6.125826 5.236970 3.872464 3.396097 2.139093 13 C 5.187357 4.933017 3.749177 2.477041 1.471101 14 O 6.384057 6.045815 4.790848 3.611987 2.386428 15 H 4.917274 4.976840 4.002616 2.621713 2.180852 16 H 2.589295 2.756418 2.150212 1.083006 2.149263 17 H 1.087383 2.015725 3.270788 3.926109 5.320075 18 H 1.093267 2.082124 2.715321 2.853311 4.197510 19 H 1.093267 2.082124 2.715321 2.853311 4.197510 6 7 8 9 10 6 C 0.000000 7 C 1.385201 0.000000 8 C 2.403320 1.390406 0.000000 9 O 3.637089 2.373293 1.354761 0.000000 10 H 4.298644 3.167007 1.895624 0.968373 0.000000 11 H 2.159093 1.082725 2.130814 2.586508 3.525968 12 H 1.082345 2.152553 3.391162 4.521957 5.267350 13 C 2.496430 3.764560 4.253046 5.607807 5.981579 14 O 2.900007 4.281700 5.059563 6.394017 6.888489 15 H 3.450615 4.591429 4.812843 6.143704 6.362482 16 H 3.397464 3.875115 3.403064 4.539093 4.477219 17 H 6.029815 5.627052 4.343457 4.464439 3.680189 18 H 5.125772 5.052723 4.014437 4.586640 4.073933 19 H 5.125772 5.052723 4.014437 4.586640 4.073933 11 12 13 14 15 11 H 0.000000 12 H 2.509173 0.000000 13 C 4.652438 2.694844 0.000000 14 O 4.981372 2.613021 1.211777 0.000000 15 H 5.562240 3.785531 1.111587 2.014268 0.000000 16 H 4.957580 4.278778 2.665216 3.876864 2.335222 17 H 6.474185 7.103984 6.274110 7.469128 5.990810 18 H 6.026968 6.140988 4.950780 6.144346 4.577129 19 H 6.026968 6.140988 4.950780 6.144346 4.577129 16 17 18 19 16 H 0.000000 17 H 3.670701 0.000000 18 H 2.385373 1.781329 0.000000 19 H 2.385373 1.781329 1.788578 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787634 1.570646 0.000000 2 8 0 -2.357028 0.213586 0.000000 3 6 0 -1.009924 -0.038229 0.000000 4 6 0 0.000000 0.906366 0.000000 5 6 0 1.342426 0.498223 0.000000 6 6 0 1.656089 -0.861839 0.000000 7 6 0 0.646327 -1.810082 0.000000 8 6 0 -0.684490 -1.407398 0.000000 9 8 0 -1.667014 -2.340149 0.000000 10 1 0 -2.519874 -1.881482 0.000000 11 1 0 0.864517 -2.870595 0.000000 12 1 0 2.697413 -1.156990 0.000000 13 6 0 2.399488 1.521335 0.000000 14 8 0 3.590624 1.298626 0.000000 15 1 0 2.027276 2.568753 0.000000 16 1 0 -0.228544 1.964983 0.000000 17 1 0 -3.874593 1.540290 0.000000 18 1 0 -2.436272 2.092204 0.894289 19 1 0 -2.436272 2.092204 -0.894289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8869949 0.7743962 0.5509969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2805883485 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.92D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/152146/Gau-27375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -535.491054583 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.27940861D+03 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. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 2.14D-14 1.75D-09 XBig12= 2.03D+02 7.24D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 5.83D+01 1.06D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 6.16D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 3.60D-03 9.16D-03. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 1.15D-05 3.65D-04. 52 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 2.47D-08 1.64D-05. 23 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 3.28D-11 5.80D-07. 16 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 1.97D-12 1.57D-07. 13 vectors produced by pass 8 Test12= 2.14D-14 1.75D-09 XBig12= 1.28D-13 5.86D-08. 3 vectors produced by pass 9 Test12= 2.14D-14 1.75D-09 XBig12= 4.57D-16 3.07D-09. 3 vectors produced by pass 10 Test12= 2.14D-14 1.75D-09 XBig12= 7.24D-16 4.13D-09. 3 vectors produced by pass 11 Test12= 2.14D-14 1.75D-09 XBig12= 6.57D-15 1.05D-08. 3 vectors produced by pass 12 Test12= 2.14D-14 1.75D-09 XBig12= 5.09D-15 1.12D-08. 3 vectors produced by pass 13 Test12= 2.14D-14 1.75D-09 XBig12= 5.47D-15 9.98D-09. 3 vectors produced by pass 14 Test12= 2.14D-14 1.75D-09 XBig12= 2.49D-15 6.29D-09. 3 vectors produced by pass 15 Test12= 2.14D-14 1.75D-09 XBig12= 1.95D-15 5.65D-09. 3 vectors produced by pass 16 Test12= 2.14D-14 1.75D-09 XBig12= 1.06D-15 4.11D-09. 3 vectors produced by pass 17 Test12= 2.14D-14 1.75D-09 XBig12= 3.86D-15 1.13D-08. 3 vectors produced by pass 18 Test12= 2.14D-14 1.75D-09 XBig12= 3.63D-15 6.29D-09. 3 vectors produced by pass 19 Test12= 2.14D-14 1.75D-09 XBig12= 5.89D-15 1.12D-08. 3 vectors produced by pass 20 Test12= 2.14D-14 1.75D-09 XBig12= 2.55D-15 5.75D-09. 3 vectors produced by pass 21 Test12= 2.14D-14 1.75D-09 XBig12= 6.59D-15 9.86D-09. 3 vectors produced by pass 22 Test12= 2.14D-14 1.75D-09 XBig12= 2.18D-15 4.69D-09. 3 vectors produced by pass 23 Test12= 2.14D-14 1.75D-09 XBig12= 1.36D-15 3.83D-09. 3 vectors produced by pass 24 Test12= 2.14D-14 1.75D-09 XBig12= 5.10D-15 7.99D-09. 3 vectors produced by pass 25 Test12= 2.14D-14 1.75D-09 XBig12= 4.97D-15 7.82D-09. 3 vectors produced by pass 26 Test12= 2.14D-14 1.75D-09 XBig12= 1.96D-15 4.89D-09. 3 vectors produced by pass 27 Test12= 2.14D-14 1.75D-09 XBig12= 2.85D-15 7.03D-09. 3 vectors produced by pass 28 Test12= 2.14D-14 1.75D-09 XBig12= 2.54D-15 4.92D-09. 1 vectors produced by pass 29 Test12= 2.14D-14 1.75D-09 XBig12= 5.31D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 450 with 57 vectors. Isotropic polarizability for W= 0.000000 111.04 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") 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.18655 -19.17415 -19.11628 -10.25754 -10.25750 Alpha occ. eigenvalues -- -10.25472 -10.24903 -10.20006 -10.19015 -10.18887 Alpha occ. eigenvalues -- -10.18814 -1.10712 -1.07777 -1.04594 -0.87820 Alpha occ. eigenvalues -- -0.78471 -0.77886 -0.72718 -0.66643 -0.63458 Alpha occ. eigenvalues -- -0.59115 -0.58044 -0.52808 -0.51782 -0.50019 Alpha occ. eigenvalues -- -0.49410 -0.47027 -0.45220 -0.43923 -0.43905 Alpha occ. eigenvalues -- -0.41859 -0.40682 -0.40520 -0.37486 -0.37017 Alpha occ. eigenvalues -- -0.36943 -0.34050 -0.26818 -0.26173 -0.23679 Alpha virt. eigenvalues -- -0.06737 -0.02457 -0.01182 -0.00570 0.01729 Alpha virt. eigenvalues -- 0.02163 0.02243 0.03935 0.03962 0.04211 Alpha virt. eigenvalues -- 0.05467 0.06467 0.06580 0.07349 0.07730 Alpha virt. eigenvalues -- 0.08830 0.10245 0.10600 0.10960 0.11436 Alpha virt. eigenvalues -- 0.11743 0.12758 0.12929 0.13812 0.15080 Alpha virt. eigenvalues -- 0.15121 0.15895 0.16286 0.16540 0.17032 Alpha virt. eigenvalues -- 0.17558 0.18541 0.18726 0.19341 0.20163 Alpha virt. eigenvalues -- 0.20299 0.20999 0.21973 0.22119 0.22860 Alpha virt. eigenvalues -- 0.23762 0.23800 0.24076 0.25351 0.26458 Alpha virt. eigenvalues -- 0.26697 0.27549 0.27921 0.28067 0.28818 Alpha virt. eigenvalues -- 0.29695 0.31079 0.31098 0.32503 0.32750 Alpha virt. eigenvalues -- 0.33166 0.34243 0.35210 0.36146 0.37204 Alpha virt. eigenvalues -- 0.38432 0.40030 0.40673 0.42350 0.43236 Alpha virt. eigenvalues -- 0.45829 0.47197 0.47937 0.48370 0.50535 Alpha virt. eigenvalues -- 0.51413 0.51823 0.52109 0.52920 0.53522 Alpha virt. eigenvalues -- 0.54904 0.55887 0.56375 0.57056 0.58150 Alpha virt. eigenvalues -- 0.58886 0.59966 0.60692 0.61274 0.63230 Alpha virt. eigenvalues -- 0.63388 0.63946 0.65918 0.68215 0.68835 Alpha virt. eigenvalues -- 0.69422 0.70794 0.70898 0.71136 0.73304 Alpha virt. eigenvalues -- 0.73792 0.75210 0.76232 0.76851 0.79742 Alpha virt. eigenvalues -- 0.80141 0.80866 0.81855 0.82387 0.83429 Alpha virt. eigenvalues -- 0.84878 0.86670 0.87517 0.89454 0.91015 Alpha virt. eigenvalues -- 0.91200 0.95292 0.95967 0.96557 1.00584 Alpha virt. eigenvalues -- 1.02141 1.02821 1.04479 1.05630 1.06679 Alpha virt. eigenvalues -- 1.07252 1.09343 1.09732 1.11113 1.12247 Alpha virt. eigenvalues -- 1.12949 1.14690 1.16984 1.18710 1.18949 Alpha virt. eigenvalues -- 1.20064 1.21642 1.21951 1.23717 1.23744 Alpha virt. eigenvalues -- 1.28350 1.29254 1.30824 1.33218 1.33336 Alpha virt. eigenvalues -- 1.34310 1.34898 1.37727 1.38550 1.40508 Alpha virt. eigenvalues -- 1.41783 1.46414 1.48267 1.51095 1.55298 Alpha virt. eigenvalues -- 1.55633 1.55655 1.59316 1.61128 1.62386 Alpha virt. eigenvalues -- 1.65149 1.67420 1.69664 1.72556 1.73558 Alpha virt. eigenvalues -- 1.73647 1.76983 1.77833 1.79582 1.82363 Alpha virt. eigenvalues -- 1.83275 1.86415 1.88845 1.89839 1.95397 Alpha virt. eigenvalues -- 1.98632 2.00734 2.02179 2.06041 2.06333 Alpha virt. eigenvalues -- 2.11781 2.12422 2.14395 2.17627 2.21984 Alpha virt. eigenvalues -- 2.22331 2.24901 2.29556 2.31624 2.34428 Alpha virt. eigenvalues -- 2.37105 2.37230 2.43466 2.49722 2.52738 Alpha virt. eigenvalues -- 2.55509 2.59432 2.60668 2.61094 2.63048 Alpha virt. eigenvalues -- 2.64641 2.68079 2.69533 2.71474 2.73018 Alpha virt. eigenvalues -- 2.75228 2.75501 2.79675 2.84305 2.86505 Alpha virt. eigenvalues -- 2.87217 2.88535 2.90606 2.91102 3.01060 Alpha virt. eigenvalues -- 3.03490 3.06643 3.07035 3.09058 3.09286 Alpha virt. eigenvalues -- 3.11406 3.15028 3.15969 3.17530 3.20799 Alpha virt. eigenvalues -- 3.25475 3.25713 3.28733 3.30889 3.33464 Alpha virt. eigenvalues -- 3.33742 3.37137 3.37283 3.37849 3.39486 Alpha virt. eigenvalues -- 3.41794 3.43661 3.45021 3.46561 3.48085 Alpha virt. eigenvalues -- 3.49826 3.54164 3.56439 3.57863 3.59137 Alpha virt. eigenvalues -- 3.61112 3.62098 3.62613 3.64619 3.65987 Alpha virt. eigenvalues -- 3.68532 3.68737 3.72364 3.77123 3.78335 Alpha virt. eigenvalues -- 3.81222 3.86875 3.91572 3.94750 3.96316 Alpha virt. eigenvalues -- 3.98713 3.99871 4.01142 4.06830 4.09261 Alpha virt. eigenvalues -- 4.14927 4.16274 4.20200 4.24150 4.44225 Alpha virt. eigenvalues -- 4.48211 4.67156 4.79978 4.85705 4.97458 Alpha virt. eigenvalues -- 5.03547 5.04753 5.24162 5.26539 5.44086 Alpha virt. eigenvalues -- 5.60215 5.84712 6.01181 6.05571 6.79757 Alpha virt. eigenvalues -- 6.82654 6.86678 6.90302 6.97736 7.01566 Alpha virt. eigenvalues -- 7.01814 7.02526 7.06401 7.22425 7.25738 Alpha virt. eigenvalues -- 7.29148 7.34270 7.44374 7.51338 23.70649 Alpha virt. eigenvalues -- 23.96132 23.98150 24.03788 24.07827 24.15588 Alpha virt. eigenvalues -- 24.17458 24.19896 49.97235 50.00711 50.04892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820805 0.218861 -0.027583 -0.148704 -0.051772 -0.001971 2 O 0.218861 8.593118 0.349955 0.166987 -0.003220 -0.011328 3 C -0.027583 0.349955 9.481781 -0.834407 -0.432087 -1.460785 4 C -0.148704 0.166987 -0.834407 10.056823 -1.441934 -0.625176 5 C -0.051772 -0.003220 -0.432087 -1.441934 8.071191 0.923248 6 C -0.001971 -0.011328 -1.460785 -0.625176 0.923248 7.694426 7 C 0.024209 0.019521 0.125288 -0.891625 0.094161 -0.988365 8 C 0.057950 -0.633704 -0.979744 -1.202250 -0.702926 0.683610 9 O 0.003206 -0.008928 0.067400 0.002463 -0.015203 -0.035759 10 H 0.001405 0.034708 -0.161259 -0.031481 0.002110 0.003068 11 H 0.000166 -0.000773 0.022201 -0.014762 0.030240 -0.087871 12 H 0.000179 0.000226 -0.007454 0.071137 -0.039364 0.418362 13 C -0.006728 -0.015306 -0.444020 0.646288 -0.741725 0.018167 14 O -0.000178 -0.000061 0.055126 -0.025864 0.088827 -0.219826 15 H 0.001135 -0.000161 0.125898 0.192242 -0.291395 -0.115716 16 H -0.000590 -0.011146 -0.072255 0.461475 -0.023285 0.005189 17 H 0.401967 -0.046173 0.011530 -0.009678 -0.000395 -0.000476 18 H 0.418425 -0.041829 -0.018321 0.002801 0.009311 0.000660 19 H 0.418425 -0.041829 -0.018321 0.002801 0.009311 0.000660 7 8 9 10 11 12 1 C 0.024209 0.057950 0.003206 0.001405 0.000166 0.000179 2 O 0.019521 -0.633704 -0.008928 0.034708 -0.000773 0.000226 3 C 0.125288 -0.979744 0.067400 -0.161259 0.022201 -0.007454 4 C -0.891625 -1.202250 0.002463 -0.031481 -0.014762 0.071137 5 C 0.094161 -0.702926 -0.015203 0.002110 0.030240 -0.039364 6 C -0.988365 0.683610 -0.035759 0.003068 -0.087871 0.418362 7 C 7.904453 -0.542120 -0.241154 0.086622 0.475349 -0.096701 8 C -0.542120 8.747687 0.301638 0.083436 -0.082316 0.016105 9 O -0.241154 0.301638 8.114332 0.272993 0.000088 -0.000601 10 H 0.086622 0.083436 0.272993 0.396326 0.000030 0.000033 11 H 0.475349 -0.082316 0.000088 0.000030 0.557903 -0.005160 12 H -0.096701 0.016105 -0.000601 0.000033 -0.005160 0.535577 13 C -0.030287 0.118187 -0.001532 0.000841 0.001199 -0.020145 14 O 0.066458 -0.028388 -0.000011 0.000000 0.000090 0.006315 15 H 0.003849 0.001114 -0.000029 0.000001 0.000031 0.000326 16 H -0.008566 -0.030725 -0.000222 -0.000089 0.000111 -0.000404 17 H 0.001973 0.011194 -0.000016 0.000253 -0.000001 0.000000 18 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 19 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.006728 -0.000178 0.001135 -0.000590 0.401967 0.418425 2 O -0.015306 -0.000061 -0.000161 -0.011146 -0.046173 -0.041829 3 C -0.444020 0.055126 0.125898 -0.072255 0.011530 -0.018321 4 C 0.646288 -0.025864 0.192242 0.461475 -0.009678 0.002801 5 C -0.741725 0.088827 -0.291395 -0.023285 -0.000395 0.009311 6 C 0.018167 -0.219826 -0.115716 0.005189 -0.000476 0.000660 7 C -0.030287 0.066458 0.003849 -0.008566 0.001973 0.000846 8 C 0.118187 -0.028388 0.001114 -0.030725 0.011194 -0.000570 9 O -0.001532 -0.000011 -0.000029 -0.000222 -0.000016 0.000097 10 H 0.000841 0.000000 0.000001 -0.000089 0.000253 -0.000005 11 H 0.001199 0.000090 0.000031 0.000111 -0.000001 -0.000002 12 H -0.020145 0.006315 0.000326 -0.000404 0.000000 0.000000 13 C 5.573031 0.380428 0.404818 0.004174 -0.000082 0.001038 14 O 0.380428 8.162877 -0.069630 0.000137 0.000000 -0.000003 15 H 0.404818 -0.069630 0.665200 0.010835 0.000002 0.000008 16 H 0.004174 0.000137 0.010835 0.571171 0.000008 -0.000299 17 H -0.000082 0.000000 0.000002 0.000008 0.538261 -0.026122 18 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 0.559291 19 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 -0.047392 19 1 C 0.418425 2 O -0.041829 3 C -0.018321 4 C 0.002801 5 C 0.009311 6 C 0.000660 7 C 0.000846 8 C -0.000570 9 O 0.000097 10 H -0.000005 11 H -0.000002 12 H 0.000000 13 C 0.001038 14 O -0.000003 15 H 0.000008 16 H -0.000299 17 H -0.026122 18 H -0.047392 19 H 0.559291 Mulliken charges: 1 1 C -0.129205 2 O -0.568917 3 C 0.217056 4 C -0.377133 5 C 0.514907 6 C -0.200115 7 C -0.004756 8 C 0.182391 9 O -0.458858 10 H 0.311013 11 H 0.103479 12 H 0.121568 13 C 0.110617 14 O -0.416294 15 H 0.071461 16 H 0.094781 17 H 0.143878 18 H 0.142065 19 H 0.142065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298803 2 O -0.568917 3 C 0.217056 4 C -0.282352 5 C 0.514907 6 C -0.078547 7 C 0.098723 8 C 0.182391 9 O -0.147845 13 C 0.182078 14 O -0.416294 APT charges: 1 1 C 0.499700 2 O -0.863721 3 C 0.367820 4 C 0.023782 5 C -0.426403 6 C 0.057172 7 C -0.149114 8 C 0.611819 9 O -0.795207 10 H 0.333910 11 H 0.056830 12 H 0.077084 13 C 1.051253 14 O -0.802058 15 H -0.068110 16 H 0.063171 17 H 0.008415 18 H -0.023172 19 H -0.023172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.461772 2 O -0.863721 3 C 0.367820 4 C 0.086953 5 C -0.426403 6 C 0.134256 7 C -0.092284 8 C 0.611819 9 O -0.461296 13 C 0.983143 14 O -0.802058 Electronic spatial extent (au): = 1934.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0292 Y= 1.3915 Z= 0.0000 Tot= 5.2182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8555 YY= -60.9544 ZZ= -66.1192 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5458 YY= 5.3553 ZZ= 0.1905 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.0078 YYY= 13.0457 ZZZ= 0.0000 XYY= -6.7076 XXY= -19.7935 XXZ= 0.0000 XZZ= -3.6364 YZZ= 1.9051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1753.3757 YYYY= -826.4083 ZZZZ= -77.1417 XXXY= -205.3185 XXXZ= 0.0000 YYYX= -127.3556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -395.0044 XXZZ= -278.9782 YYZZ= -154.6003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.2415 N-N= 5.822805883485D+02 E-N=-2.416116495129D+03 KE= 5.334491318320D+02 Symmetry A' KE= 5.118470887390D+02 Symmetry A" KE= 2.160204309298D+01 Exact polarizability: 148.172 10.412 123.705 0.000 0.000 61.252 Approx polarizability: 234.960 25.037 199.497 0.000 0.000 95.718 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0007 0.0002 5.1295 7.5186 11.2470 Low frequencies --- 75.6739 98.8578 158.1995 Diagonal vibrational polarizability: 20.9724977 16.8408600 44.3713436 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 -- 75.6482 98.8562 158.1992 Red. masses -- 3.1906 7.3989 3.3437 Frc consts -- 0.0108 0.0426 0.0493 IR Inten -- 1.5394 5.0461 4.9847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 0.01 2 8 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.20 3 6 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.04 4 6 0.00 0.00 -0.15 0.00 0.00 0.20 0.00 0.00 -0.07 5 6 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.04 6 6 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 0.14 7 6 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 0.11 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.03 0.00 0.00 -0.25 0.00 0.00 -0.22 10 1 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 -0.24 11 1 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 0.15 12 1 0.00 0.00 0.17 0.00 0.00 0.32 0.00 0.00 0.23 13 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.20 14 8 0.00 0.00 0.07 0.00 0.00 -0.43 0.00 0.00 0.09 15 1 0.00 0.00 -0.20 0.00 0.00 0.29 0.00 0.00 -0.60 16 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.17 17 1 0.00 0.00 0.36 0.00 0.00 -0.11 0.00 0.00 0.27 18 1 0.09 -0.29 0.41 -0.11 -0.15 0.17 0.20 0.19 -0.18 19 1 -0.09 0.29 0.41 0.11 0.15 0.17 -0.20 -0.19 -0.18 4 5 6 A' A" A' Frequencies -- 163.6163 219.3350 239.9404 Red. masses -- 4.7356 1.2452 4.7909 Frc consts -- 0.0747 0.0353 0.1625 IR Inten -- 3.5388 2.9991 2.2482 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.16 0.00 0.00 0.00 0.00 0.21 0.14 0.00 2 8 0.03 0.07 0.00 0.00 0.00 0.01 -0.07 0.04 0.00 3 6 0.00 -0.08 0.00 0.00 0.00 -0.06 -0.08 -0.04 0.00 4 6 0.02 -0.12 0.00 0.00 0.00 -0.05 -0.13 0.03 0.00 5 6 0.01 -0.11 0.00 0.00 0.00 0.01 -0.12 0.11 0.00 6 6 0.00 -0.12 0.00 0.00 0.00 0.02 -0.02 0.14 0.00 7 6 -0.04 -0.09 0.00 0.00 0.00 0.00 0.05 0.09 0.00 8 6 -0.04 -0.08 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 9 8 -0.06 -0.07 0.00 0.00 0.00 0.02 0.18 -0.20 0.00 10 1 -0.06 -0.07 0.00 0.00 0.00 0.02 0.08 -0.39 0.00 11 1 -0.06 -0.10 0.00 0.00 0.00 0.03 0.12 0.10 0.00 12 1 -0.01 -0.16 0.00 0.00 0.00 0.07 0.00 0.24 0.00 13 6 -0.13 0.04 0.00 0.00 0.00 0.10 -0.05 0.01 0.00 14 8 -0.09 0.30 0.00 0.00 0.00 -0.05 -0.09 -0.23 0.00 15 1 -0.34 -0.03 0.00 0.00 0.00 0.33 0.13 0.07 0.00 16 1 0.06 -0.11 0.00 0.00 0.00 -0.08 -0.18 0.01 0.00 17 1 0.28 0.37 0.00 0.00 0.00 0.55 0.20 0.38 0.00 18 1 0.38 0.09 0.00 0.43 0.15 -0.26 0.33 0.07 0.00 19 1 0.38 0.09 0.00 -0.43 -0.15 -0.26 0.33 0.07 0.00 7 8 9 A" A' A" Frequencies -- 279.1237 342.3426 344.7918 Red. masses -- 2.3211 4.6809 4.5930 Frc consts -- 0.1065 0.3232 0.3217 IR Inten -- 2.2941 8.8409 0.6721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.25 0.17 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.15 -0.08 0.19 0.00 0.00 0.00 0.09 3 6 0.00 0.00 -0.07 -0.08 0.05 0.00 0.00 0.00 -0.17 4 6 0.00 0.00 -0.20 0.06 -0.06 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.11 0.08 -0.08 0.00 0.00 0.00 0.25 6 6 0.00 0.00 0.04 0.04 -0.09 0.00 0.00 0.00 0.25 7 6 0.00 0.00 0.06 -0.04 0.01 0.00 0.00 0.00 -0.27 8 6 0.00 0.00 -0.04 -0.05 0.02 0.00 0.00 0.00 -0.23 9 8 0.00 0.00 -0.03 0.17 -0.23 0.00 0.00 0.00 0.15 10 1 0.00 0.00 -0.02 0.04 -0.50 0.00 0.00 0.00 0.23 11 1 0.00 0.00 0.20 -0.14 -0.01 0.00 0.00 0.00 -0.38 12 1 0.00 0.00 0.20 0.01 -0.17 0.00 0.00 0.00 0.45 13 6 0.00 0.00 0.14 0.07 -0.04 0.00 0.00 0.00 -0.06 14 8 0.00 0.00 -0.04 0.10 0.09 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 0.56 -0.01 -0.07 0.00 0.00 0.00 -0.47 16 1 0.00 0.00 -0.20 0.11 -0.04 0.00 0.00 0.00 -0.10 17 1 0.00 0.00 -0.41 -0.25 -0.01 0.00 0.00 0.00 -0.16 18 1 -0.34 -0.02 0.17 -0.34 0.23 0.00 -0.13 0.02 0.05 19 1 0.34 0.02 0.17 -0.34 0.23 0.00 0.13 -0.02 0.05 10 11 12 A' A" A" Frequencies -- 399.7266 460.1878 472.5735 Red. masses -- 7.5852 2.1310 1.2909 Frc consts -- 0.7141 0.2659 0.1699 IR Inten -- 1.9594 31.2753 71.1344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.08 0.10 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 3 6 0.07 0.10 0.00 0.00 0.00 0.17 0.00 0.00 0.06 4 6 0.06 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 5 6 -0.06 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.02 6 6 0.15 -0.13 0.00 0.00 0.00 0.05 0.00 0.00 0.02 7 6 0.14 -0.07 0.00 0.00 0.00 -0.13 0.00 0.00 -0.04 8 6 0.19 0.12 0.00 0.00 0.00 0.16 0.00 0.00 0.08 9 8 0.19 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 10 1 0.20 0.20 0.00 0.00 0.00 -0.67 0.00 0.00 0.95 11 1 -0.02 -0.10 0.00 0.00 0.00 -0.46 0.00 0.00 -0.13 12 1 0.18 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.02 13 6 -0.32 -0.13 0.00 0.00 0.00 0.03 0.00 0.00 0.01 14 8 -0.34 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 -0.40 -0.16 0.00 0.00 0.00 0.04 0.00 0.00 0.01 16 1 0.22 0.04 0.00 0.00 0.00 -0.49 0.00 0.00 -0.22 17 1 -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.19 0.12 0.00 0.00 -0.03 0.02 0.00 -0.01 0.00 19 1 -0.19 0.12 0.00 0.00 0.03 0.02 0.00 0.01 0.00 13 14 15 A' A' A" Frequencies -- 516.8481 557.2931 591.8334 Red. masses -- 5.2842 5.5378 3.9889 Frc consts -- 0.8317 1.0133 0.8232 IR Inten -- 9.1057 19.5136 9.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.00 0.09 -0.16 0.00 0.00 0.00 0.01 2 8 0.27 0.18 0.00 0.24 -0.01 0.00 0.00 0.00 0.08 3 6 0.16 -0.12 0.00 0.14 0.15 0.00 0.00 0.00 -0.24 4 6 0.03 -0.04 0.00 0.07 0.24 0.00 0.00 0.00 -0.12 5 6 0.00 0.11 0.00 -0.04 0.00 0.00 0.00 0.00 0.33 6 6 -0.02 0.11 0.00 -0.25 -0.05 0.00 0.00 0.00 -0.20 7 6 0.07 -0.05 0.00 -0.24 -0.01 0.00 0.00 0.00 0.13 8 6 -0.02 -0.21 0.00 -0.09 0.10 0.00 0.00 0.00 0.15 9 8 -0.19 -0.13 0.00 0.13 -0.13 0.00 0.00 0.00 -0.05 10 1 -0.09 0.06 0.00 -0.03 -0.43 0.00 0.00 0.00 -0.11 11 1 0.31 0.00 0.00 -0.35 -0.03 0.00 0.00 0.00 -0.05 12 1 -0.01 0.16 0.00 -0.29 -0.15 0.00 0.00 0.00 -0.75 13 6 -0.04 0.12 0.00 -0.05 -0.05 0.00 0.00 0.00 0.03 14 8 -0.09 -0.08 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 15 1 0.06 0.15 0.00 -0.10 -0.06 0.00 0.00 0.00 -0.32 16 1 -0.19 -0.08 0.00 0.12 0.24 0.00 0.00 0.00 -0.22 17 1 -0.09 -0.37 0.00 0.09 -0.31 0.00 0.00 0.00 -0.06 18 1 -0.33 0.22 0.01 0.01 -0.09 0.00 -0.04 0.03 0.01 19 1 -0.33 0.22 -0.01 0.01 -0.09 0.00 0.04 -0.03 0.01 16 17 18 A' A" A' Frequencies -- 651.2639 733.6299 788.3767 Red. masses -- 6.1716 3.9290 5.4261 Frc consts -- 1.5423 1.2459 1.9870 IR Inten -- 10.9499 0.1789 48.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 2 8 0.00 -0.04 0.00 0.00 0.00 0.03 -0.14 -0.05 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 -0.30 0.05 0.03 0.00 4 6 0.22 -0.17 0.00 0.00 0.00 0.09 0.12 0.07 0.00 5 6 0.22 -0.01 0.00 0.00 0.00 -0.16 0.12 0.10 0.00 6 6 0.22 0.00 0.00 0.00 0.00 0.15 -0.10 -0.15 0.00 7 6 -0.11 0.34 0.00 0.00 0.00 -0.10 -0.03 -0.30 0.00 8 6 -0.18 0.11 0.00 0.00 0.00 0.33 0.04 -0.02 0.00 9 8 -0.09 -0.08 0.00 0.00 0.00 -0.05 0.06 0.02 0.00 10 1 -0.16 -0.22 0.00 0.00 0.00 -0.04 0.05 0.00 0.00 11 1 -0.24 0.32 0.00 0.00 0.00 -0.59 -0.11 -0.32 0.00 12 1 0.13 -0.32 0.00 0.00 0.00 0.08 -0.13 -0.29 0.00 13 6 -0.08 0.17 0.00 0.00 0.00 -0.02 0.03 0.40 0.00 14 8 -0.16 -0.12 0.00 0.00 0.00 0.01 -0.09 -0.11 0.00 15 1 -0.02 0.18 0.00 0.00 0.00 0.11 0.26 0.48 0.00 16 1 0.33 -0.15 0.00 0.00 0.00 0.61 0.13 0.08 0.00 17 1 0.04 -0.05 0.00 0.00 0.00 0.01 -0.05 0.25 0.00 18 1 0.06 -0.12 0.00 -0.01 0.02 0.00 0.06 -0.01 0.00 19 1 0.06 -0.12 0.00 0.01 -0.02 0.00 0.06 -0.01 0.00 19 20 21 A' A" A" Frequencies -- 807.7488 846.1196 868.0416 Red. masses -- 5.0371 1.4243 1.4325 Frc consts -- 1.9363 0.6008 0.6359 IR Inten -- 16.2654 25.5077 22.5932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.05 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 4 6 0.09 0.35 0.00 0.00 0.00 -0.02 0.00 0.00 0.17 5 6 0.02 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 6 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.01 7 6 0.14 -0.06 0.00 0.00 0.00 0.12 0.00 0.00 0.00 8 6 0.00 -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 9 8 -0.21 -0.19 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.16 -0.10 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 11 1 0.27 -0.04 0.00 0.00 0.00 -0.74 0.00 0.00 -0.03 12 1 0.23 0.18 0.00 0.00 0.00 -0.62 0.00 0.00 -0.08 13 6 -0.04 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 14 8 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.13 -0.14 0.00 0.00 0.00 0.13 0.00 0.00 0.19 16 1 0.41 0.42 0.00 0.00 0.00 0.07 0.00 0.00 -0.96 17 1 -0.03 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 18 1 0.11 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.11 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.01 22 23 24 A' A" A" Frequencies -- 938.7278 971.8266 1022.7143 Red. masses -- 4.2982 1.3376 1.7889 Frc consts -- 2.2316 0.7443 1.1024 IR Inten -- 2.2304 0.1802 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.10 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.14 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.24 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 -0.12 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 6 6 0.26 -0.17 0.00 0.00 0.00 0.12 0.00 0.00 0.05 7 6 0.02 -0.08 0.00 0.00 0.00 -0.11 0.00 0.00 -0.02 8 6 -0.02 0.09 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 8 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.46 -0.19 0.00 0.00 0.00 0.61 0.00 0.00 0.11 12 1 0.31 -0.03 0.00 0.00 0.00 -0.73 0.00 0.00 -0.29 13 6 0.05 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 14 8 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 15 1 0.24 0.21 0.00 0.00 0.00 0.23 0.00 0.00 -0.90 16 1 -0.32 0.05 0.00 0.00 0.00 0.07 0.00 0.00 -0.13 17 1 0.09 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1053.5611 1134.2947 1171.9809 Red. masses -- 4.2195 1.5588 1.2674 Frc consts -- 2.7595 1.1816 1.0256 IR Inten -- 55.5438 61.7741 0.7309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.28 0.00 -0.02 0.07 0.00 0.00 0.00 -0.14 2 8 0.08 -0.25 0.00 0.04 -0.08 0.00 0.00 0.00 0.06 3 6 0.14 -0.11 0.00 0.00 0.03 0.00 0.00 0.00 0.00 4 6 -0.11 0.13 0.00 0.05 -0.09 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 6 6 0.13 -0.10 0.00 0.01 0.07 0.00 0.00 0.00 0.00 7 6 -0.10 0.12 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 0.13 0.00 -0.11 -0.18 0.00 0.00 0.00 0.01 11 1 -0.49 0.05 0.00 -0.42 -0.16 0.00 0.00 0.00 0.00 12 1 0.04 -0.38 0.00 0.21 0.76 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.01 0.00 0.06 0.03 0.00 0.00 0.00 0.00 16 1 -0.46 0.05 0.00 0.27 -0.04 0.00 0.00 0.00 0.01 17 1 -0.07 0.13 0.00 -0.02 0.01 0.00 0.00 0.00 0.28 18 1 -0.06 0.19 0.03 0.00 0.03 0.01 0.14 -0.63 0.18 19 1 -0.06 0.19 -0.03 0.00 0.03 -0.01 -0.14 0.63 0.18 28 29 30 A' A' A' Frequencies -- 1176.9120 1204.7762 1226.1570 Red. masses -- 1.7552 1.6051 1.4492 Frc consts -- 1.4324 1.3727 1.2837 IR Inten -- 68.9271 115.1101 102.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.00 -0.10 -0.05 0.00 -0.10 0.01 0.00 2 8 0.05 -0.08 0.00 0.05 0.05 0.00 0.09 -0.03 0.00 3 6 -0.09 0.03 0.00 0.02 0.00 0.00 0.00 0.05 0.00 4 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.00 5 6 -0.11 -0.09 0.00 -0.09 -0.08 0.00 0.00 0.01 0.00 6 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 7 6 0.05 0.05 0.00 -0.04 0.07 0.00 0.04 -0.04 0.00 8 6 0.02 0.04 0.00 0.06 -0.07 0.00 -0.05 0.07 0.00 9 8 -0.02 -0.01 0.00 0.00 -0.04 0.00 -0.01 0.03 0.00 10 1 -0.03 -0.04 0.00 0.25 0.46 0.00 -0.24 -0.43 0.00 11 1 0.55 0.16 0.00 -0.20 0.04 0.00 0.44 0.04 0.00 12 1 -0.12 -0.24 0.00 -0.01 0.03 0.00 -0.02 -0.10 0.00 13 6 0.03 0.08 0.00 0.02 0.05 0.00 0.00 0.00 0.00 14 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.16 0.13 0.00 0.13 0.09 0.00 0.00 0.00 0.00 16 1 0.58 0.12 0.00 0.34 0.07 0.00 -0.30 -0.10 0.00 17 1 0.04 -0.30 0.00 -0.11 0.49 0.00 -0.11 0.48 0.00 18 1 -0.11 0.10 0.04 0.28 -0.19 -0.07 0.26 -0.14 -0.06 19 1 -0.11 0.10 -0.04 0.28 -0.19 0.07 0.26 -0.14 0.06 31 32 33 A' A' A' Frequencies -- 1265.9851 1305.4621 1320.1098 Red. masses -- 3.7336 4.0772 1.8568 Frc consts -- 3.5256 4.0940 1.9065 IR Inten -- 92.7527 362.8558 19.8025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.05 0.00 -0.03 -0.01 0.00 2 8 0.09 -0.07 0.00 -0.11 0.02 0.00 0.01 0.02 0.00 3 6 -0.18 0.21 0.00 0.20 -0.01 0.00 -0.02 -0.12 0.00 4 6 -0.08 -0.10 0.00 0.11 -0.06 0.00 0.04 -0.01 0.00 5 6 0.18 0.06 0.00 -0.16 -0.09 0.00 -0.07 0.17 0.00 6 6 -0.06 0.09 0.00 -0.12 -0.10 0.00 0.00 0.00 0.00 7 6 0.01 -0.07 0.00 0.12 0.10 0.00 0.11 -0.01 0.00 8 6 0.20 0.10 0.00 0.15 0.25 0.00 0.04 0.06 0.00 9 8 -0.08 -0.13 0.00 -0.11 -0.12 0.00 -0.03 0.01 0.00 10 1 0.25 0.53 0.00 0.00 0.10 0.00 -0.16 -0.25 0.00 11 1 -0.24 -0.12 0.00 -0.05 0.08 0.00 -0.50 -0.14 0.00 12 1 -0.19 -0.36 0.00 -0.10 0.03 0.00 -0.16 -0.54 0.00 13 6 -0.01 -0.04 0.00 0.02 0.04 0.00 -0.02 -0.07 0.00 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 15 1 -0.25 -0.12 0.00 0.17 0.09 0.00 0.10 -0.03 0.00 16 1 -0.22 -0.13 0.00 -0.73 -0.26 0.00 0.46 0.08 0.00 17 1 0.01 -0.14 0.00 0.03 0.11 0.00 -0.03 0.09 0.00 18 1 0.07 -0.07 0.03 -0.15 0.09 0.01 0.06 -0.02 -0.03 19 1 0.07 -0.07 -0.03 -0.15 0.09 -0.01 0.06 -0.02 0.03 34 35 36 A' A' A' Frequencies -- 1408.3131 1415.1827 1465.9491 Red. masses -- 1.8239 1.8456 1.9979 Frc consts -- 2.1313 2.1777 2.5296 IR Inten -- 30.8902 26.2693 3.5736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.03 -0.02 0.00 0.04 -0.05 0.00 2 8 0.02 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.03 0.00 3 6 -0.07 -0.01 0.00 0.10 0.12 0.00 0.09 0.09 0.00 4 6 0.09 0.00 0.00 -0.05 -0.07 0.00 -0.01 -0.09 0.00 5 6 -0.03 0.13 0.00 -0.01 -0.04 0.00 -0.13 0.10 0.00 6 6 0.02 -0.10 0.00 0.06 0.12 0.00 0.09 0.02 0.00 7 6 0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.05 -0.07 0.00 8 6 -0.12 0.04 0.00 0.05 -0.06 0.00 -0.10 0.03 0.00 9 8 0.03 -0.04 0.00 0.00 0.01 0.00 0.03 -0.03 0.00 10 1 0.30 0.52 0.00 -0.11 -0.21 0.00 0.19 0.31 0.00 11 1 0.23 0.01 0.00 -0.01 -0.03 0.00 0.20 -0.03 0.00 12 1 0.10 0.16 0.00 -0.06 -0.31 0.00 0.03 -0.25 0.00 13 6 -0.03 -0.09 0.00 -0.02 -0.07 0.00 -0.01 0.02 0.00 14 8 -0.03 0.04 0.00 -0.05 0.04 0.00 0.06 -0.02 0.00 15 1 0.63 0.13 0.00 0.83 0.21 0.00 -0.48 -0.13 0.00 16 1 -0.14 -0.05 0.00 0.03 -0.06 0.00 0.19 -0.06 0.00 17 1 0.00 -0.11 0.00 0.02 0.06 0.00 0.02 0.38 0.00 18 1 0.06 -0.09 0.04 -0.10 0.07 0.00 -0.26 0.23 -0.04 19 1 0.06 -0.09 -0.04 -0.10 0.07 0.00 -0.26 0.23 0.04 37 38 39 A' A" A' Frequencies -- 1484.7695 1492.8713 1504.6051 Red. masses -- 1.4263 1.0454 1.0724 Frc consts -- 1.8526 1.3727 1.4304 IR Inten -- 4.7761 10.1750 42.8685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 0.00 -0.06 0.05 0.02 0.00 2 8 -0.04 0.02 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 3 6 0.08 0.05 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 4 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.09 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 11 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 12 1 -0.02 -0.19 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 -0.04 0.00 0.00 0.00 0.00 0.03 0.01 0.00 16 1 -0.05 -0.06 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 17 1 0.00 -0.53 0.00 0.00 0.00 0.72 0.02 0.41 0.00 18 1 0.21 -0.46 0.21 -0.46 0.15 0.07 -0.40 -0.34 0.37 19 1 0.21 -0.46 -0.21 0.46 -0.15 0.07 -0.40 -0.34 -0.37 40 41 42 A' A' A' Frequencies -- 1545.0156 1623.2300 1640.7694 Red. masses -- 3.2537 5.9365 5.8614 Frc consts -- 4.5760 9.2159 9.2970 IR Inten -- 137.9158 225.7845 20.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 2 8 0.03 -0.04 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 3 6 -0.12 0.14 0.00 -0.08 -0.28 0.00 0.23 0.00 0.00 4 6 0.17 0.02 0.00 0.11 0.14 0.00 -0.31 -0.04 0.00 5 6 -0.10 -0.11 0.00 -0.02 -0.24 0.00 0.21 -0.11 0.00 6 6 -0.04 0.08 0.00 0.11 0.35 0.00 -0.12 0.03 0.00 7 6 0.21 0.03 0.00 -0.09 -0.20 0.00 0.30 0.00 0.00 8 6 -0.15 -0.18 0.00 -0.08 0.25 0.00 -0.33 0.13 0.00 9 8 0.04 0.05 0.00 0.01 -0.04 0.00 0.03 -0.04 0.00 10 1 0.04 0.04 0.00 0.20 0.32 0.00 0.20 0.35 0.00 11 1 -0.54 -0.14 0.00 0.22 -0.15 0.00 -0.32 -0.15 0.00 12 1 -0.17 -0.30 0.00 -0.13 -0.50 0.00 -0.13 0.02 0.00 13 6 0.01 0.04 0.00 0.11 0.02 0.00 0.00 0.01 0.00 14 8 0.01 0.00 0.00 -0.07 0.01 0.00 -0.02 0.00 0.00 15 1 -0.01 0.03 0.00 -0.01 -0.02 0.00 0.15 0.05 0.00 16 1 -0.52 -0.13 0.00 -0.24 0.07 0.00 0.44 0.12 0.00 17 1 0.01 0.04 0.00 -0.02 0.06 0.00 0.00 -0.08 0.00 18 1 -0.01 0.17 -0.09 0.01 -0.01 0.00 0.03 -0.06 0.03 19 1 -0.01 0.17 0.09 0.01 -0.01 0.00 0.03 -0.06 -0.03 43 44 45 A' A' A' Frequencies -- 1753.8216 2866.7130 3016.8939 Red. masses -- 9.8511 1.0820 1.0334 Frc consts -- 17.8527 5.2388 5.5414 IR Inten -- 329.7445 120.9299 41.5490 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 -0.01 -0.05 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.69 -0.09 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 14 8 -0.45 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.36 -0.35 0.00 0.31 -0.95 0.00 0.00 0.00 0.00 16 1 0.06 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.32 -0.01 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.21 0.31 0.56 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.21 0.31 -0.56 46 47 48 A" A' A' Frequencies -- 3078.4358 3139.7402 3182.1780 Red. masses -- 1.1070 1.1007 1.0890 Frc consts -- 6.1810 6.3932 6.4972 IR Inten -- 26.6913 15.1943 5.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.09 -0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 0.03 -0.16 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.04 0.00 0.21 -0.95 0.00 17 1 0.00 0.00 0.02 0.95 0.04 0.00 -0.03 0.00 0.00 18 1 -0.24 -0.33 -0.57 0.06 0.09 0.18 -0.01 -0.01 -0.02 19 1 0.24 0.33 -0.57 0.06 0.09 -0.18 -0.01 -0.01 0.02 49 50 51 A' A' A' Frequencies -- 3187.0774 3200.5372 3764.2107 Red. masses -- 1.0884 1.0941 1.0649 Frc consts -- 6.5136 6.6034 8.8905 IR Inten -- 1.1046 2.2570 131.7782 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 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 7 6 0.02 -0.07 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 -0.44 0.00 11 1 -0.17 0.81 0.00 0.11 -0.52 0.00 0.00 0.00 0.00 12 1 0.51 -0.15 0.00 0.81 -0.24 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.04 -0.18 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 956.410222330.514043275.41099 X 0.96539 -0.26080 0.00000 Y 0.26080 0.96539 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09056 0.03717 0.02644 Rotational constants (GHZ): 1.88699 0.77440 0.55100 Zero-point vibrational energy 383871.6 (Joules/Mol) 91.74751 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.84 142.23 227.61 235.41 315.57 (Kelvin) 345.22 401.60 492.55 496.08 575.12 662.11 679.93 743.63 801.82 851.52 937.02 1055.53 1134.30 1162.17 1217.38 1248.92 1350.62 1398.24 1471.46 1515.84 1632.00 1686.22 1693.31 1733.40 1764.16 1821.47 1878.27 1899.34 2026.25 2036.13 2109.17 2136.25 2147.91 2164.79 2222.93 2335.46 2360.70 2523.35 4124.56 4340.63 4429.18 4517.38 4578.44 4585.49 4604.85 5415.85 Zero-point correction= 0.146209 (Hartree/Particle) Thermal correction to Energy= 0.156238 Thermal correction to Enthalpy= 0.157182 Thermal correction to Gibbs Free Energy= 0.110690 Sum of electronic and zero-point Energies= -535.344846 Sum of electronic and thermal Energies= -535.334817 Sum of electronic and thermal Enthalpies= -535.333872 Sum of electronic and thermal Free Energies= -535.380365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.041 37.541 97.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.369 Vibrational 96.263 31.579 26.515 Vibration 1 0.599 1.965 4.001 Vibration 2 0.604 1.950 3.477 Vibration 3 0.621 1.893 2.571 Vibration 4 0.623 1.887 2.508 Vibration 5 0.647 1.812 1.965 Vibration 6 0.657 1.779 1.803 Vibration 7 0.679 1.712 1.539 Vibration 8 0.721 1.591 1.201 Vibration 9 0.723 1.586 1.190 Vibration 10 0.766 1.471 0.964 Vibration 11 0.818 1.338 0.766 Vibration 12 0.829 1.311 0.730 Vibration 13 0.872 1.213 0.617 Vibration 14 0.913 1.124 0.529 Vibration 15 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.121968D-50 -50.913755 -117.233252 Total V=0 0.217549D+17 16.337557 37.618616 Vib (Bot) 0.171118D-64 -64.766705 -149.130850 Vib (Bot) 1 0.272417D+01 0.435234 1.002164 Vib (Bot) 2 0.207648D+01 0.317328 0.730674 Vib (Bot) 3 0.127862D+01 0.106742 0.245783 Vib (Bot) 4 0.123422D+01 0.091392 0.210439 Vib (Bot) 5 0.902085D+00 -0.044753 -0.103047 Vib (Bot) 6 0.817229D+00 -0.087656 -0.201836 Vib (Bot) 7 0.689123D+00 -0.161703 -0.372335 Vib (Bot) 8 0.541590D+00 -0.266329 -0.613245 Vib (Bot) 9 0.536904D+00 -0.270104 -0.621937 Vib (Bot) 10 0.445985D+00 -0.350680 -0.807470 Vib (Bot) 11 0.369548D+00 -0.432329 -0.995474 Vib (Bot) 12 0.356152D+00 -0.448364 -1.032397 Vib (Bot) 13 0.313206D+00 -0.504170 -1.160894 Vib (Bot) 14 0.279623D+00 -0.553427 -1.274313 Vib (Bot) 15 0.254417D+00 -0.594454 -1.368780 Vib (V=0) 0.305216D+03 2.484607 5.721018 Vib (V=0) 1 0.326968D+01 0.514505 1.184691 Vib (V=0) 2 0.263583D+01 0.420917 0.969198 Vib (V=0) 3 0.187291D+01 0.272516 0.627492 Vib (V=0) 4 0.183165D+01 0.262843 0.605218 Vib (V=0) 5 0.153139D+01 0.185085 0.426173 Vib (V=0) 6 0.145805D+01 0.163773 0.377101 Vib (V=0) 7 0.135141D+01 0.130786 0.301145 Vib (V=0) 8 0.123710D+01 0.092406 0.212772 Vib (V=0) 9 0.123367D+01 0.091198 0.209990 Vib (V=0) 10 0.117000D+01 0.068187 0.157005 Vib (V=0) 11 0.112174D+01 0.049894 0.114885 Vib (V=0) 12 0.111388D+01 0.046837 0.107846 Vib (V=0) 13 0.109000D+01 0.037426 0.086176 Vib (V=0) 14 0.107288D+01 0.030550 0.070345 Vib (V=0) 15 0.106101D+01 0.025718 0.059218 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.967224D+06 5.985527 13.782186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052023 0.000000000 0.000238805 2 8 -0.000015682 0.000000000 -0.000203449 3 6 0.000060272 0.000000000 -0.000001500 4 6 0.000051100 0.000000000 -0.000030089 5 6 -0.000062793 0.000000000 0.000028934 6 6 -0.000022852 0.000000000 -0.000013671 7 6 0.000029301 0.000000000 -0.000023969 8 6 -0.000181322 0.000000000 0.000131504 9 8 0.000167373 0.000000000 -0.000010123 10 1 0.000011524 0.000000000 -0.000037302 11 1 0.000024252 0.000000000 0.000022439 12 1 -0.000008931 0.000000000 0.000029681 13 6 0.000019681 0.000000000 -0.000012918 14 8 0.000004414 0.000000000 0.000017746 15 1 -0.000023858 0.000000000 -0.000023311 16 1 -0.000010069 0.000000000 0.000000531 17 1 -0.000003000 0.000000000 -0.000038089 18 1 0.000006306 0.000008892 -0.000037610 19 1 0.000006306 -0.000008892 -0.000037610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238805 RMS 0.000059815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180241 RMS 0.000034508 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 --- 0.00304 0.00677 0.01048 0.01162 0.01481 Eigenvalues --- 0.01747 0.01868 0.01908 0.02273 0.02595 Eigenvalues --- 0.02671 0.02781 0.03166 0.07571 0.08607 Eigenvalues --- 0.08654 0.10735 0.11399 0.11885 0.12963 Eigenvalues --- 0.14030 0.16947 0.17888 0.18329 0.18412 Eigenvalues --- 0.18437 0.19219 0.19450 0.21880 0.22426 Eigenvalues --- 0.22593 0.28258 0.29523 0.30917 0.32602 Eigenvalues --- 0.32805 0.32864 0.34333 0.35401 0.35913 Eigenvalues --- 0.36221 0.36818 0.39037 0.40169 0.43708 Eigenvalues --- 0.46138 0.47173 0.47953 0.51628 0.52304 Eigenvalues --- 0.81936 Angle between quadratic step and forces= 31.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022575 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.93D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69048 -0.00012 0.00000 -0.00061 -0.00061 2.68986 R2 2.05486 0.00001 0.00000 0.00006 0.00006 2.05491 R3 2.06597 0.00002 0.00000 0.00013 0.00013 2.06610 R4 2.06597 0.00002 0.00000 0.00013 0.00013 2.06610 R5 2.58975 0.00008 0.00000 0.00022 0.00022 2.58997 R6 2.61316 0.00000 0.00000 -0.00002 -0.00002 2.61314 R7 2.65944 0.00009 0.00000 0.00021 0.00021 2.65965 R8 2.65148 -0.00003 0.00000 -0.00007 -0.00007 2.65141 R9 2.04658 0.00000 0.00000 -0.00001 -0.00001 2.04658 R10 2.63761 0.00000 0.00000 -0.00003 -0.00003 2.63758 R11 2.77998 0.00001 0.00000 0.00005 0.00005 2.78003 R12 2.61765 -0.00005 0.00000 -0.00009 -0.00009 2.61756 R13 2.04534 0.00001 0.00000 0.00002 0.00002 2.04536 R14 2.62749 0.00001 0.00000 0.00006 0.00006 2.62754 R15 2.04605 0.00002 0.00000 0.00006 0.00006 2.04611 R16 2.56013 -0.00018 0.00000 -0.00045 -0.00045 2.55967 R17 1.82996 0.00002 0.00000 0.00007 0.00007 1.83003 R18 2.28993 0.00001 0.00000 0.00000 0.00000 2.28993 R19 2.10060 0.00002 0.00000 0.00008 0.00008 2.10068 A1 1.85014 0.00005 0.00000 0.00038 0.00038 1.85052 A2 1.93641 0.00003 0.00000 0.00031 0.00031 1.93672 A3 1.93641 0.00003 0.00000 0.00031 0.00031 1.93672 A4 1.91196 -0.00003 0.00000 -0.00029 -0.00029 1.91166 A5 1.91196 -0.00003 0.00000 -0.00029 -0.00029 1.91166 A6 1.91584 -0.00004 0.00000 -0.00041 -0.00041 1.91544 A7 2.06285 0.00009 0.00000 0.00036 0.00036 2.06321 A8 2.20481 -0.00001 0.00000 -0.00011 -0.00011 2.20470 A9 1.98895 0.00002 0.00000 -0.00003 -0.00003 1.98892 A10 2.08943 -0.00001 0.00000 0.00013 0.00013 2.08956 A11 2.09445 -0.00002 0.00000 -0.00010 -0.00010 2.09435 A12 2.11016 0.00000 0.00000 -0.00007 -0.00007 2.11009 A13 2.07858 0.00002 0.00000 0.00017 0.00017 2.07875 A14 2.09261 0.00003 0.00000 0.00006 0.00006 2.09267 A15 2.07736 -0.00004 0.00000 -0.00014 -0.00014 2.07722 A16 2.11321 0.00001 0.00000 0.00008 0.00008 2.11330 A17 2.09813 0.00001 0.00000 0.00005 0.00005 2.09817 A18 2.07365 0.00003 0.00000 0.00024 0.00024 2.07389 A19 2.11141 -0.00004 0.00000 -0.00029 -0.00029 2.11112 A20 2.09378 0.00000 0.00000 0.00004 0.00004 2.09381 A21 2.12188 -0.00002 0.00000 -0.00023 -0.00023 2.12165 A22 2.06753 0.00003 0.00000 0.00019 0.00019 2.06772 A23 2.09798 -0.00001 0.00000 -0.00017 -0.00017 2.09781 A24 2.09686 0.00002 0.00000 0.00008 0.00008 2.09694 A25 2.08835 -0.00001 0.00000 0.00009 0.00009 2.08844 A26 1.88875 -0.00006 0.00000 -0.00023 -0.00023 1.88852 A27 2.18768 -0.00001 0.00000 -0.00001 -0.00001 2.18767 A28 1.99843 -0.00002 0.00000 -0.00016 -0.00016 1.99827 A29 2.09708 0.00003 0.00000 0.00017 0.00017 2.09724 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06727 0.00000 0.00000 0.00004 0.00004 -1.06723 D3 1.06727 0.00000 0.00000 -0.00004 -0.00004 1.06723 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.910290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4073 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,16) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4711 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3852 -DE/DX = -0.0001 ! ! R13 R(6,12) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0827 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3548 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.9684 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2118 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1116 -DE/DX = 0.0 ! ! A1 A(2,1,17) 106.005 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9479 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9479 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.547 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.547 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.7696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1928 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.3262 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.9585 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7153 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0033 -DE/DX = 0.0 ! ! A12 A(3,4,16) 120.9031 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.0936 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8978 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.0239 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.0783 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2137 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.8114 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.9749 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.9646 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.5746 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.4608 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2053 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.141 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6536 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.2173 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 125.3446 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.5017 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.1536 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1503 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1503 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 1 hours 43 minutes 45.9 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:32:15 2017.