Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124478/Gau-30404.inp" -scrdir="/scratch/webmo-13362/124478/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30405. 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 19-May-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; --------------- 1. Benzoic Acid --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39703 B2 1.39626 B3 1.39378 B4 1.3993 B5 1.39234 B6 1.08488 B7 1.48536 B8 1.35986 B9 0.97218 B10 1.21318 B11 1.08381 B12 1.08534 B13 1.08554 B14 1.08528 A1 119.97005 A2 120.2679 A3 119.5407 A4 120.11679 A5 121.38877 A6 117.8 A7 112.73432 A8 105.41972 A9 124.9704 A10 119.79543 A11 119.74476 A12 120.03514 A13 120.03437 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.397 estimate D2E/DX2 ! ! R2 R(1,6) 1.3923 estimate D2E/DX2 ! ! R3 R(1,15) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.3963 estimate D2E/DX2 ! ! R5 R(2,14) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.3938 estimate D2E/DX2 ! ! R7 R(3,13) 1.0853 estimate D2E/DX2 ! ! R8 R(4,5) 1.3993 estimate D2E/DX2 ! ! R9 R(4,12) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.3986 estimate D2E/DX2 ! ! R11 R(5,8) 1.4854 estimate D2E/DX2 ! ! R12 R(6,7) 1.0849 estimate D2E/DX2 ! ! R13 R(8,9) 1.3599 estimate D2E/DX2 ! ! R14 R(8,11) 1.2132 estimate D2E/DX2 ! ! R15 R(9,10) 0.9722 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1168 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0344 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.8488 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.97 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0351 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.9948 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2679 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.9873 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.7448 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5407 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.6639 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.7954 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3475 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.8525 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.8 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.757 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.3888 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.8542 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.7343 estimate D2E/DX2 ! ! A20 A(5,8,11) 124.9704 estimate D2E/DX2 ! ! A21 A(9,8,11) 122.2953 estimate D2E/DX2 ! ! A22 A(8,9,10) 105.4197 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.397025 3 6 0 1.209560 0.000000 2.094522 4 6 0 2.419494 0.000000 1.402651 5 6 0 2.414088 0.000000 0.003361 6 6 0 1.204376 0.000000 -0.698624 7 1 0 1.228459 0.000000 -1.783241 8 6 0 3.672726 0.000000 -0.785380 9 8 0 4.784040 0.000000 -0.001670 10 1 0 5.535399 0.000000 -0.618588 11 8 0 3.734032 0.000000 -1.997011 12 1 0 3.362104 0.000000 1.937564 13 1 0 1.209888 0.000000 3.179862 14 1 0 -0.939773 0.000000 1.940372 15 1 0 -0.939555 0.000000 -0.543204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418690 1.396259 0.000000 4 C 2.796673 2.419500 1.393781 0.000000 5 C 2.414090 2.787494 2.413264 1.399300 0.000000 6 C 1.392335 2.417078 2.793151 2.427317 1.398637 7 H 2.165423 3.409282 3.877809 3.401245 2.144216 8 C 3.755760 4.272213 3.789594 2.521521 1.485355 9 O 4.784041 4.984314 4.143782 2.750126 2.369958 10 H 5.569855 5.890953 5.106255 3.714063 3.182672 11 O 4.234507 5.046036 4.807661 3.644957 2.396610 12 H 3.880451 3.405279 2.158259 1.083811 2.154038 13 H 3.402257 2.154608 1.085340 2.149797 3.397096 14 H 2.155973 1.085541 2.154854 3.402032 3.873035 15 H 1.085281 2.155749 3.402396 3.881953 3.397890 6 7 8 9 10 6 C 0.000000 7 H 1.084884 0.000000 8 C 2.469874 2.640108 0.000000 9 O 3.646881 3.976953 1.359861 0.000000 10 H 4.331762 4.461631 1.870126 0.972177 0.000000 11 O 2.843408 2.514676 1.213181 2.254752 2.268253 12 H 3.406652 4.289153 2.740604 2.404689 3.355163 13 H 3.878490 4.963138 4.667838 4.785051 5.756585 14 H 3.400247 4.308889 5.357693 6.044301 6.962480 15 H 2.149557 2.497594 4.618635 5.749157 6.475393 11 12 13 14 15 11 O 0.000000 12 H 3.952115 0.000000 13 H 5.759455 2.485023 0.000000 14 H 6.111256 4.301879 2.481407 0.000000 15 H 4.894484 4.965731 4.298992 2.483576 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435292 -1.720176 0.000000 2 6 0 0.310845 -2.549210 0.000000 3 6 0 -0.968349 -1.989565 0.000000 4 6 0 -1.129478 -0.605129 0.000000 5 6 0 0.000000 0.220898 0.000000 6 6 0 1.282895 -0.336206 0.000000 7 1 0 2.141598 0.326819 0.000000 8 6 0 -0.112064 1.702020 0.000000 9 8 0 -1.402347 2.131427 0.000000 10 1 0 -1.351675 3.102282 0.000000 11 8 0 0.826782 2.470381 0.000000 12 1 0 -2.119395 -0.163866 0.000000 13 1 0 -1.842119 -2.633372 0.000000 14 1 0 0.431199 -3.628059 0.000000 15 1 0 2.430069 -2.154059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8667194 1.2281398 0.9320909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.7843473876 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 4.39D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 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") 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') 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) = -420.958677309 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0041 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18036 -19.12085 -10.31508 -10.20149 -10.19556 Alpha occ. eigenvalues -- -10.19497 -10.19266 -10.19156 -10.19100 -1.11786 Alpha occ. eigenvalues -- -1.02772 -0.87786 -0.78317 -0.76613 -0.67426 Alpha occ. eigenvalues -- -0.62760 -0.59866 -0.54618 -0.50635 -0.48838 Alpha occ. eigenvalues -- -0.46843 -0.46224 -0.45593 -0.44142 -0.41575 Alpha occ. eigenvalues -- -0.38424 -0.37631 -0.36308 -0.33635 -0.29385 Alpha occ. eigenvalues -- -0.27610 -0.27336 Alpha virt. eigenvalues -- -0.06634 -0.02974 -0.00460 0.00673 0.02130 Alpha virt. eigenvalues -- 0.03286 0.03444 0.04654 0.04765 0.05199 Alpha virt. eigenvalues -- 0.06898 0.07788 0.07788 0.08529 0.09516 Alpha virt. eigenvalues -- 0.12087 0.12290 0.13388 0.13543 0.13770 Alpha virt. eigenvalues -- 0.13777 0.14973 0.15480 0.16251 0.17352 Alpha virt. eigenvalues -- 0.17738 0.18674 0.19194 0.19581 0.19614 Alpha virt. eigenvalues -- 0.20742 0.21844 0.22087 0.22399 0.23360 Alpha virt. eigenvalues -- 0.23502 0.24363 0.24930 0.25534 0.26421 Alpha virt. eigenvalues -- 0.27297 0.28487 0.28569 0.30172 0.30396 Alpha virt. eigenvalues -- 0.31164 0.32202 0.34192 0.35606 0.38829 Alpha virt. eigenvalues -- 0.42099 0.43523 0.44862 0.45191 0.47259 Alpha virt. eigenvalues -- 0.48532 0.49798 0.50700 0.51999 0.52157 Alpha virt. eigenvalues -- 0.52211 0.52796 0.55446 0.55685 0.58369 Alpha virt. eigenvalues -- 0.58374 0.59685 0.61438 0.61650 0.62134 Alpha virt. eigenvalues -- 0.63301 0.63408 0.63808 0.67373 0.67725 Alpha virt. eigenvalues -- 0.68910 0.69948 0.71887 0.73318 0.74955 Alpha virt. eigenvalues -- 0.76520 0.76826 0.77543 0.78339 0.79740 Alpha virt. eigenvalues -- 0.80696 0.82149 0.82278 0.83388 0.85389 Alpha virt. eigenvalues -- 0.86345 0.92133 0.92512 0.97515 0.99373 Alpha virt. eigenvalues -- 1.00008 1.01303 1.04087 1.04300 1.06454 Alpha virt. eigenvalues -- 1.08307 1.12217 1.13869 1.15019 1.15486 Alpha virt. eigenvalues -- 1.18429 1.19636 1.21737 1.21854 1.25407 Alpha virt. eigenvalues -- 1.26360 1.27595 1.29694 1.30479 1.32620 Alpha virt. eigenvalues -- 1.32676 1.33777 1.34681 1.37643 1.45998 Alpha virt. eigenvalues -- 1.47681 1.49111 1.49981 1.53485 1.54405 Alpha virt. eigenvalues -- 1.54943 1.57128 1.57737 1.59817 1.62633 Alpha virt. eigenvalues -- 1.67206 1.68916 1.72775 1.76778 1.77270 Alpha virt. eigenvalues -- 1.81421 1.83796 1.87286 1.92635 1.92898 Alpha virt. eigenvalues -- 1.96903 2.01835 2.05289 2.13211 2.15077 Alpha virt. eigenvalues -- 2.20786 2.22125 2.30661 2.31715 2.33841 Alpha virt. eigenvalues -- 2.38489 2.50542 2.57461 2.58924 2.62571 Alpha virt. eigenvalues -- 2.63243 2.65206 2.67653 2.69733 2.73914 Alpha virt. eigenvalues -- 2.74906 2.75241 2.75746 2.76734 2.82330 Alpha virt. eigenvalues -- 2.82469 2.85114 2.87991 2.91551 2.94247 Alpha virt. eigenvalues -- 2.97273 3.07467 3.07712 3.09681 3.11798 Alpha virt. eigenvalues -- 3.11914 3.14737 3.17484 3.24670 3.26730 Alpha virt. eigenvalues -- 3.27987 3.28547 3.29249 3.31507 3.33576 Alpha virt. eigenvalues -- 3.36626 3.39507 3.41186 3.44407 3.45313 Alpha virt. eigenvalues -- 3.45617 3.50183 3.53634 3.55983 3.55997 Alpha virt. eigenvalues -- 3.57619 3.60142 3.60888 3.61419 3.62177 Alpha virt. eigenvalues -- 3.67231 3.72837 3.73937 3.75065 3.75840 Alpha virt. eigenvalues -- 3.83653 3.85088 3.85957 3.90013 3.92029 Alpha virt. eigenvalues -- 3.92941 3.95794 4.02012 4.06336 4.11749 Alpha virt. eigenvalues -- 4.12877 4.51320 4.53799 4.63020 4.80422 Alpha virt. eigenvalues -- 4.85028 4.95429 5.04483 5.24888 5.28200 Alpha virt. eigenvalues -- 5.53464 5.83209 6.11884 6.74488 6.80089 Alpha virt. eigenvalues -- 6.87015 6.95291 7.00972 7.07244 7.16425 Alpha virt. eigenvalues -- 7.23378 7.30284 7.37494 23.66924 23.94243 Alpha virt. eigenvalues -- 23.98337 24.03987 24.10948 24.12117 24.16713 Alpha virt. eigenvalues -- 49.92825 50.04545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.708909 0.277194 0.253415 -0.251115 0.171547 -0.355740 2 C 0.277194 5.132383 0.361275 0.088437 -0.324747 0.142856 3 C 0.253415 0.361275 6.604761 -1.689846 0.442725 0.029488 4 C -0.251115 0.088437 -1.689846 8.406695 -0.169564 -0.642214 5 C 0.171547 -0.324747 0.442725 -0.169564 5.595050 -0.041510 6 C -0.355740 0.142856 0.029488 -0.642214 -0.041510 6.697030 7 H -0.075943 0.033255 -0.015414 0.018906 -0.079763 0.462555 8 C -0.055755 0.039597 -0.260573 0.183724 -0.185501 0.200152 9 O -0.004142 0.000772 0.068796 -0.138425 0.164625 0.029600 10 H 0.004608 -0.000313 -0.011249 -0.013943 -0.044172 0.013122 11 O 0.075905 -0.004132 0.024744 0.025648 -0.005756 -0.122052 12 H -0.004447 0.027016 -0.054381 0.462634 -0.081840 -0.000209 13 H 0.019959 -0.069220 0.416693 -0.045777 0.020304 -0.007181 14 H -0.064887 0.428611 -0.062082 0.015725 0.000075 0.019439 15 H 0.434815 -0.070269 0.021462 -0.003529 0.026784 -0.073212 7 8 9 10 11 12 1 C -0.075943 -0.055755 -0.004142 0.004608 0.075905 -0.004447 2 C 0.033255 0.039597 0.000772 -0.000313 -0.004132 0.027016 3 C -0.015414 -0.260573 0.068796 -0.011249 0.024744 -0.054381 4 C 0.018906 0.183724 -0.138425 -0.013943 0.025648 0.462634 5 C -0.079763 -0.185501 0.164625 -0.044172 -0.005756 -0.081840 6 C 0.462555 0.200152 0.029600 0.013122 -0.122052 -0.000209 7 H 0.531706 -0.001920 0.000429 -0.000075 0.004410 -0.000335 8 C -0.001920 5.102686 0.083326 0.050352 0.324426 -0.010989 9 O 0.000429 0.083326 8.070248 0.233044 -0.081935 0.007296 10 H -0.000075 0.050352 0.233044 0.440777 0.019158 -0.000544 11 O 0.004410 0.324426 -0.081935 0.019158 8.247810 -0.000072 12 H -0.000335 -0.010989 0.007296 -0.000544 -0.000072 0.544013 13 H 0.000089 0.002257 0.000081 -0.000003 0.000001 -0.005430 14 H -0.000337 0.000572 -0.000008 0.000000 0.000006 -0.000338 15 H -0.005017 0.001612 0.000049 -0.000001 0.000026 0.000084 13 14 15 1 C 0.019959 -0.064887 0.434815 2 C -0.069220 0.428611 -0.070269 3 C 0.416693 -0.062082 0.021462 4 C -0.045777 0.015725 -0.003529 5 C 0.020304 0.000075 0.026784 6 C -0.007181 0.019439 -0.073212 7 H 0.000089 -0.000337 -0.005017 8 C 0.002257 0.000572 0.001612 9 O 0.000081 -0.000008 0.000049 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000026 12 H -0.005430 -0.000338 0.000084 13 H 0.583135 -0.005573 -0.000372 14 H -0.005573 0.581357 -0.005511 15 H -0.000372 -0.005511 0.580810 Mulliken charges: 1 1 C -0.134324 2 C -0.062713 3 C -0.129813 4 C -0.247357 5 C 0.511745 6 C -0.352124 7 H 0.127455 8 C 0.526034 9 O -0.433756 10 H 0.309237 11 O -0.508186 12 H 0.117543 13 H 0.091037 14 H 0.092951 15 H 0.092271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042053 2 C 0.030238 3 C -0.038776 4 C -0.129814 5 C 0.511745 6 C -0.224670 8 C 0.526034 9 O -0.124518 11 O -0.508186 Electronic spatial extent (au): = 1178.0881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1880 Y= -1.7836 Z= 0.0000 Tot= 2.1430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1837 YY= -46.8407 ZZ= -54.9431 XY= -6.0185 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1388 YY= 3.4818 ZZ= -4.6206 XY= -6.0185 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 10.9056 ZZZ= 0.0000 XYY= -22.8222 XXY= -2.0661 XXZ= 0.0000 XZZ= -1.4105 YZZ= 11.6815 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7099 YYYY= -946.0219 ZZZZ= -60.9554 XXXY= 38.2559 XXXZ= 0.0000 YYYX= -39.8543 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.0026 XXZZ= -86.0905 YYZZ= -200.1146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8240 N-N= 4.047843473876D+02 E-N=-1.792626585270D+03 KE= 4.192421135673D+02 Symmetry A' KE= 4.044317101790D+02 Symmetry A" KE= 1.481040338838D+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 0.001548701 0.000000000 0.000255691 2 6 0.003359560 0.000000000 -0.001875823 3 6 0.000450702 0.000000000 -0.001330560 4 6 -0.004193130 0.000000000 0.000064188 5 6 0.000190477 0.000000000 -0.001124270 6 6 -0.002647321 0.000000000 0.003391190 7 1 -0.000110949 0.000000000 0.002010077 8 6 -0.001456489 0.000000000 -0.003715717 9 8 0.001542436 0.000000000 -0.006632239 10 1 -0.000668058 0.000000000 0.002408068 11 8 0.001454827 0.000000000 0.008669958 12 1 -0.001845723 0.000000000 -0.000755963 13 1 -0.000046256 0.000000000 -0.001378541 14 1 0.001239090 0.000000000 -0.000711660 15 1 0.001182132 0.000000000 0.000725603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669958 RMS 0.002192718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008585387 RMS 0.001816669 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00960 0.01363 0.01757 0.02108 0.02132 Eigenvalues --- 0.02134 0.02141 0.02151 0.02152 0.02158 Eigenvalues --- 0.02166 0.02223 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23487 0.25000 0.25000 0.25000 0.33964 Eigenvalues --- 0.35333 0.35357 0.35364 0.35411 0.35538 Eigenvalues --- 0.41897 0.42165 0.45896 0.46021 0.46338 Eigenvalues --- 0.46805 0.52935 0.52976 0.98469 RFO step: Lambda=-5.04530556D-04 EMin= 9.59668176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00742286 RMS(Int)= 0.00003024 Iteration 2 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 3.48D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63999 -0.00399 0.00000 -0.00882 -0.00882 2.63118 R2 2.63113 -0.00449 0.00000 -0.00955 -0.00955 2.62158 R3 2.05088 -0.00139 0.00000 -0.00392 -0.00392 2.04697 R4 2.63855 -0.00407 0.00000 -0.00896 -0.00897 2.62958 R5 2.05138 -0.00143 0.00000 -0.00404 -0.00404 2.04734 R6 2.63386 -0.00438 0.00000 -0.00937 -0.00937 2.62450 R7 2.05100 -0.00138 0.00000 -0.00389 -0.00389 2.04710 R8 2.64429 -0.00200 0.00000 -0.00420 -0.00420 2.64009 R9 2.04811 -0.00198 0.00000 -0.00556 -0.00556 2.04255 R10 2.64304 -0.00179 0.00000 -0.00373 -0.00373 2.63932 R11 2.80691 0.00035 0.00000 0.00103 0.00103 2.80795 R12 2.05013 -0.00201 0.00000 -0.00567 -0.00567 2.04446 R13 2.56976 -0.00172 0.00000 -0.00324 -0.00324 2.56652 R14 2.29258 -0.00859 0.00000 -0.00871 -0.00871 2.28387 R15 1.83715 -0.00204 0.00000 -0.00386 -0.00386 1.83329 A1 2.09643 -0.00043 0.00000 -0.00247 -0.00247 2.09396 A2 2.09499 0.00018 0.00000 0.00100 0.00100 2.09600 A3 2.09176 0.00025 0.00000 0.00147 0.00147 2.09323 A4 2.09387 0.00084 0.00000 0.00294 0.00294 2.09681 A5 2.09501 -0.00042 0.00000 -0.00145 -0.00144 2.09356 A6 2.09430 -0.00043 0.00000 -0.00150 -0.00150 2.09281 A7 2.09907 -0.00046 0.00000 -0.00263 -0.00263 2.09644 A8 2.09417 0.00018 0.00000 0.00102 0.00102 2.09520 A9 2.08994 0.00028 0.00000 0.00161 0.00161 2.09155 A10 2.08638 0.00109 0.00000 0.00512 0.00512 2.09150 A11 2.10598 -0.00081 0.00000 -0.00418 -0.00418 2.10180 A12 2.09082 -0.00029 0.00000 -0.00094 -0.00094 2.08988 A13 2.10046 -0.00209 0.00000 -0.00788 -0.00788 2.09258 A14 2.12673 0.00112 0.00000 0.00424 0.00424 2.13097 A15 2.05600 0.00097 0.00000 0.00364 0.00364 2.05963 A16 2.09015 0.00105 0.00000 0.00492 0.00492 2.09507 A17 2.11863 -0.00059 0.00000 -0.00288 -0.00288 2.11575 A18 2.07440 -0.00046 0.00000 -0.00204 -0.00204 2.07236 A19 1.96759 0.00357 0.00000 0.01426 0.01426 1.98184 A20 2.18114 0.00038 0.00000 0.00152 0.00152 2.18267 A21 2.13446 -0.00395 0.00000 -0.01578 -0.01578 2.11867 A22 1.83992 0.00264 0.00000 0.01645 0.01645 1.85637 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008585 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.025334 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-2.526457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001719 0.000000 0.002098 2 6 0 0.002507 0.000000 1.394458 3 6 0 1.206303 0.000000 2.092446 4 6 0 2.411758 0.000000 1.402729 5 6 0 2.413161 0.000000 0.005653 6 6 0 1.203048 0.000000 -0.691701 7 1 0 1.226009 0.000000 -1.773339 8 6 0 3.672755 0.000000 -0.782592 9 8 0 4.793235 0.000000 -0.015076 10 1 0 5.544746 0.000000 -0.628584 11 8 0 3.736422 0.000000 -1.989483 12 1 0 3.349709 0.000000 1.939875 13 1 0 1.205164 0.000000 3.175725 14 1 0 -0.935893 0.000000 1.935911 15 1 0 -0.935806 0.000000 -0.540479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392360 0.000000 3 C 2.412587 1.391514 0.000000 4 C 2.787482 2.409265 1.388823 0.000000 5 C 2.411445 2.782091 2.410645 1.397076 0.000000 6 C 1.387282 2.406939 2.784148 2.418184 1.396666 7 H 2.156632 3.395864 3.865834 3.390192 2.138724 8 C 3.753964 4.267349 3.788037 2.523042 1.485903 9 O 4.791547 4.993782 4.160256 2.771571 2.380164 10 H 5.578791 5.899925 5.121142 3.733879 3.195165 11 O 4.232541 5.039164 4.802462 3.641681 2.394074 12 H 3.868335 3.391348 2.148829 1.080869 2.149031 13 H 3.394140 2.149255 1.083280 2.144618 3.392434 14 H 2.149127 1.083404 2.147907 3.389844 3.865495 15 H 1.083209 2.150444 3.394248 3.870689 3.393205 6 7 8 9 10 6 C 0.000000 7 H 1.081881 0.000000 8 C 2.471378 2.639724 0.000000 9 O 3.653391 3.977008 1.358145 0.000000 10 H 4.342157 4.467880 1.878316 0.970135 0.000000 11 O 2.846440 2.519700 1.208570 2.239451 2.263202 12 H 3.396078 4.277623 2.741566 2.430144 3.378635 13 H 3.867426 4.949107 4.664470 4.801611 5.771026 14 H 3.388128 4.293291 5.350690 6.052211 6.969599 15 H 2.144193 2.488651 4.614916 5.753082 6.481151 11 12 13 14 15 11 O 0.000000 12 H 3.948342 0.000000 13 H 5.752099 2.475156 0.000000 14 H 6.102396 4.285603 2.474118 0.000000 15 H 4.891760 4.951544 4.288813 2.476390 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426071 -1.726180 0.000000 2 6 0 0.301600 -2.547296 0.000000 3 6 0 -0.972327 -1.987454 0.000000 4 6 0 -1.126984 -0.607269 0.000000 5 6 0 0.000000 0.218399 0.000000 6 6 0 1.277143 -0.346915 0.000000 7 1 0 2.136762 0.309988 0.000000 8 6 0 -0.107072 1.700439 0.000000 9 8 0 -1.387954 2.151988 0.000000 10 1 0 -1.336221 3.120743 0.000000 11 8 0 0.829637 2.464127 0.000000 12 1 0 -2.114171 -0.167109 0.000000 13 1 0 -1.846149 -2.627711 0.000000 14 1 0 0.418334 -3.624393 0.000000 15 1 0 2.417390 -2.162790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8991967 1.2254490 0.9324092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.3499597296 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 4.26D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/124478/Gau-30405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002100 Ang= 0.24 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") 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") 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) = -420.958887051 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000098864 0.000000000 -0.000304056 2 6 -0.000108191 0.000000000 0.000135079 3 6 0.000102135 0.000000000 0.000400083 4 6 -0.000157338 0.000000000 -0.000212961 5 6 0.001198525 0.000000000 -0.000232049 6 6 -0.000092198 0.000000000 0.000017316 7 1 -0.000003503 0.000000000 -0.000244274 8 6 0.001513822 0.000000000 -0.001172171 9 8 -0.000479631 0.000000000 0.001136129 10 1 -0.000956308 0.000000000 0.000171755 11 8 -0.001156661 0.000000000 0.000120651 12 1 0.000358723 0.000000000 0.000128005 13 1 0.000030056 0.000000000 0.000003139 14 1 -0.000170031 0.000000000 0.000093323 15 1 0.000019464 0.000000000 -0.000039970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513822 RMS 0.000461882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205359 RMS 0.000420842 Search for a local minimum. Step number 2 out of a maximum of 77 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= -2.10D-04 DEPred=-2.53D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1672D-01 Trust test= 8.30D-01 RLast= 3.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.01357 0.01754 0.02108 0.02132 Eigenvalues --- 0.02134 0.02141 0.02151 0.02152 0.02158 Eigenvalues --- 0.02166 0.02223 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16381 0.21769 0.22006 Eigenvalues --- 0.23147 0.24981 0.25000 0.29419 0.33739 Eigenvalues --- 0.35323 0.35359 0.35363 0.35465 0.36471 Eigenvalues --- 0.42050 0.42136 0.45889 0.46244 0.46360 Eigenvalues --- 0.46694 0.52719 0.53008 0.96096 RFO step: Lambda=-2.17697961D-05 EMin= 9.59668176D-03 Quartic linear search produced a step of -0.14560. Iteration 1 RMS(Cart)= 0.00300758 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63118 0.00046 0.00128 -0.00080 0.00048 2.63166 R2 2.62158 0.00013 0.00139 -0.00158 -0.00019 2.62139 R3 2.04697 0.00000 0.00057 -0.00074 -0.00017 2.04680 R4 2.62958 0.00036 0.00131 -0.00102 0.00028 2.62987 R5 2.04734 0.00019 0.00059 -0.00030 0.00029 2.04763 R6 2.62450 0.00021 0.00136 -0.00139 -0.00003 2.62447 R7 2.04710 0.00000 0.00057 -0.00073 -0.00017 2.04694 R8 2.64009 0.00009 0.00061 -0.00066 -0.00005 2.64004 R9 2.04255 0.00037 0.00081 -0.00016 0.00065 2.04320 R10 2.63932 0.00021 0.00054 -0.00034 0.00020 2.63952 R11 2.80795 -0.00105 -0.00015 -0.00245 -0.00260 2.80535 R12 2.04446 0.00024 0.00083 -0.00049 0.00034 2.04480 R13 2.56652 -0.00044 0.00047 -0.00133 -0.00086 2.56566 R14 2.28387 -0.00018 0.00127 -0.00181 -0.00054 2.28333 R15 1.83329 -0.00085 0.00056 -0.00210 -0.00154 1.83175 A1 2.09396 0.00002 0.00036 -0.00035 0.00001 2.09397 A2 2.09600 0.00004 -0.00015 0.00038 0.00023 2.09623 A3 2.09323 -0.00006 -0.00021 -0.00003 -0.00024 2.09298 A4 2.09681 -0.00002 -0.00043 0.00058 0.00015 2.09697 A5 2.09356 0.00000 0.00021 -0.00032 -0.00011 2.09346 A6 2.09281 0.00002 0.00022 -0.00027 -0.00005 2.09276 A7 2.09644 -0.00011 0.00038 -0.00089 -0.00051 2.09593 A8 2.09520 0.00009 -0.00015 0.00055 0.00040 2.09559 A9 2.09155 0.00003 -0.00023 0.00034 0.00011 2.09166 A10 2.09150 0.00008 -0.00075 0.00125 0.00051 2.09201 A11 2.10180 0.00003 0.00061 -0.00058 0.00003 2.10184 A12 2.08988 -0.00011 0.00014 -0.00068 -0.00054 2.08934 A13 2.09258 0.00009 0.00115 -0.00127 -0.00013 2.09245 A14 2.13097 -0.00024 -0.00062 0.00003 -0.00059 2.13038 A15 2.05963 0.00015 -0.00053 0.00125 0.00072 2.06035 A16 2.09507 -0.00006 -0.00072 0.00068 -0.00004 2.09504 A17 2.11575 0.00002 0.00042 -0.00046 -0.00004 2.11571 A18 2.07236 0.00004 0.00030 -0.00022 0.00008 2.07244 A19 1.98184 -0.00179 -0.00208 -0.00340 -0.00547 1.97637 A20 2.18267 -0.00042 -0.00022 -0.00113 -0.00135 2.18132 A21 2.11867 0.00221 0.00230 0.00453 0.00682 2.12550 A22 1.85637 -0.00086 -0.00240 -0.00145 -0.00384 1.85253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.012921 0.001800 NO RMS Displacement 0.003008 0.001200 NO Predicted change in Energy=-1.725257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002321 0.000000 0.001708 2 6 0 0.004001 0.000000 1.394321 3 6 0 1.208267 0.000000 2.091799 4 6 0 2.413023 0.000000 1.400890 5 6 0 2.413745 0.000000 0.003840 6 6 0 1.203111 0.000000 -0.692823 7 1 0 1.225323 0.000000 -1.774654 8 6 0 3.672254 0.000000 -0.783547 9 8 0 4.788065 0.000000 -0.010056 10 1 0 5.540005 0.000000 -0.621747 11 8 0 3.734398 0.000000 -1.990232 12 1 0 3.351826 0.000000 1.937243 13 1 0 1.208086 0.000000 3.174990 14 1 0 -0.934241 0.000000 1.936352 15 1 0 -0.935348 0.000000 -0.540444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392615 0.000000 3 C 2.413045 1.391665 0.000000 4 C 2.787327 2.409031 1.388809 0.000000 5 C 2.411424 2.782140 2.410964 1.397050 0.000000 6 C 1.387180 2.407080 2.784626 2.418165 1.396773 7 H 2.156663 3.396179 3.866491 3.390385 2.139016 8 C 3.753003 4.266051 3.786667 2.521394 1.484528 9 O 4.785758 4.985935 4.151235 2.762534 2.374361 10 H 5.572668 5.891677 5.111485 3.724121 3.188238 11 O 4.230393 5.036970 4.800450 3.639470 2.391746 12 H 3.868524 3.391562 2.149123 1.081215 2.148964 13 H 3.394642 2.149559 1.083191 2.144599 3.392611 14 H 2.149418 1.083557 2.148140 3.389822 3.865697 15 H 1.083121 2.150742 3.394670 3.870447 3.393032 6 7 8 9 10 6 C 0.000000 7 H 1.082060 0.000000 8 C 2.470810 2.640032 0.000000 9 O 3.649393 3.975794 1.357690 0.000000 10 H 4.337477 4.466058 1.874746 0.969318 0.000000 11 O 2.844414 2.518320 1.208285 2.243059 2.265605 12 H 3.396207 4.277873 2.739594 2.419661 3.366980 13 H 3.867816 4.949675 4.662847 4.791740 5.760272 14 H 3.388338 4.293633 5.349547 6.044278 6.961302 15 H 2.143880 2.488327 4.614011 5.747936 6.475863 11 12 13 14 15 11 O 0.000000 12 H 3.946064 0.000000 13 H 5.749937 2.475406 0.000000 14 H 6.100349 4.286067 2.474629 0.000000 15 H 4.889623 4.951645 4.289377 2.476796 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432403 -1.719704 0.000000 2 6 0 0.310374 -2.544583 0.000000 3 6 0 -0.965571 -1.988978 0.000000 4 6 0 -1.124176 -0.609255 0.000000 5 6 0 0.000000 0.220190 0.000000 6 6 0 1.279067 -0.341025 0.000000 7 1 0 2.136746 0.318701 0.000000 8 6 0 -0.112834 1.700424 0.000000 9 8 0 -1.397488 2.139726 0.000000 10 1 0 -1.351209 3.107939 0.000000 11 8 0 0.821660 2.466370 0.000000 12 1 0 -2.112919 -0.171749 0.000000 13 1 0 -1.837416 -2.631776 0.000000 14 1 0 0.430702 -3.621438 0.000000 15 1 0 2.425142 -2.152857 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8946316 1.2281791 0.9337267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4982277675 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 4.26D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/124478/Gau-30405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001951 Ang= -0.22 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") 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") 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) = -420.958902190 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000088575 0.000000000 -0.000097494 2 6 -0.000155593 0.000000000 0.000113546 3 6 -0.000011617 0.000000000 0.000139956 4 6 0.000005425 0.000000000 0.000025574 5 6 0.000108245 0.000000000 -0.000020594 6 6 -0.000041105 0.000000000 0.000007916 7 1 -0.000000623 0.000000000 -0.000120282 8 6 -0.000050897 0.000000000 -0.000127673 9 8 -0.000008221 0.000000000 -0.000129340 10 1 0.000203445 0.000000000 0.000002965 11 8 0.000098644 0.000000000 0.000091532 12 1 0.000083869 0.000000000 0.000047912 13 1 0.000002787 0.000000000 0.000053411 14 1 -0.000087527 0.000000000 0.000039404 15 1 -0.000058255 0.000000000 -0.000026831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203445 RMS 0.000070543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291914 RMS 0.000094617 Search for a local minimum. Step number 3 out of a maximum of 77 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= -1.51D-05 DEPred=-1.73D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0935D-02 Trust test= 8.77D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00960 0.01360 0.01754 0.02108 0.02132 Eigenvalues --- 0.02134 0.02141 0.02151 0.02152 0.02158 Eigenvalues --- 0.02166 0.02223 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16591 0.21775 0.22004 Eigenvalues --- 0.22593 0.24999 0.25004 0.30411 0.35304 Eigenvalues --- 0.35352 0.35361 0.35442 0.35566 0.38292 Eigenvalues --- 0.42135 0.42431 0.45913 0.46188 0.46328 Eigenvalues --- 0.47095 0.52918 0.53256 0.95539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.24912172D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90203 0.09797 Iteration 1 RMS(Cart)= 0.00053881 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63166 0.00020 -0.00005 0.00049 0.00045 2.63211 R2 2.62139 0.00021 0.00002 0.00040 0.00042 2.62181 R3 2.04680 0.00006 0.00002 0.00015 0.00017 2.04697 R4 2.62987 0.00020 -0.00003 0.00045 0.00042 2.63029 R5 2.04763 0.00010 -0.00003 0.00029 0.00027 2.04789 R6 2.62447 0.00025 0.00000 0.00051 0.00051 2.62498 R7 2.04694 0.00005 0.00002 0.00013 0.00014 2.04708 R8 2.64004 0.00021 0.00000 0.00042 0.00043 2.64047 R9 2.04320 0.00010 -0.00006 0.00035 0.00029 2.04349 R10 2.63952 0.00022 -0.00002 0.00046 0.00045 2.63996 R11 2.80535 0.00029 0.00025 0.00041 0.00066 2.80602 R12 2.04480 0.00012 -0.00003 0.00037 0.00034 2.04513 R13 2.56566 0.00009 0.00008 0.00005 0.00013 2.56580 R14 2.28333 -0.00009 0.00005 -0.00011 -0.00006 2.28327 R15 1.83175 0.00016 0.00015 0.00007 0.00022 1.83197 A1 2.09397 0.00003 0.00000 0.00010 0.00010 2.09407 A2 2.09623 -0.00002 -0.00002 -0.00005 -0.00007 2.09616 A3 2.09298 -0.00001 0.00002 -0.00005 -0.00003 2.09295 A4 2.09697 -0.00006 -0.00002 -0.00025 -0.00026 2.09671 A5 2.09346 0.00002 0.00001 0.00006 0.00007 2.09353 A6 2.09276 0.00004 0.00000 0.00019 0.00019 2.09295 A7 2.09593 0.00002 0.00005 0.00004 0.00009 2.09602 A8 2.09559 -0.00001 -0.00004 0.00001 -0.00003 2.09557 A9 2.09166 -0.00001 -0.00001 -0.00005 -0.00006 2.09159 A10 2.09201 0.00006 -0.00005 0.00027 0.00022 2.09223 A11 2.10184 -0.00003 0.00000 -0.00009 -0.00010 2.10174 A12 2.08934 -0.00003 0.00005 -0.00018 -0.00013 2.08921 A13 2.09245 -0.00012 0.00001 -0.00041 -0.00040 2.09206 A14 2.13038 0.00010 0.00006 0.00027 0.00033 2.13071 A15 2.06035 0.00001 -0.00007 0.00013 0.00006 2.06042 A16 2.09504 0.00007 0.00000 0.00024 0.00024 2.09528 A17 2.11571 -0.00004 0.00000 -0.00014 -0.00014 2.11557 A18 2.07244 -0.00003 -0.00001 -0.00010 -0.00011 2.07234 A19 1.97637 0.00013 0.00054 -0.00034 0.00020 1.97657 A20 2.18132 0.00006 0.00013 0.00001 0.00014 2.18146 A21 2.12550 -0.00018 -0.00067 0.00033 -0.00034 2.12516 A22 1.85253 0.00024 0.00038 0.00075 0.00112 1.85365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-7.308390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001963 0.000000 0.001782 2 6 0 0.003415 0.000000 1.394632 3 6 0 1.207943 0.000000 2.092106 4 6 0 2.412928 0.000000 1.401054 5 6 0 2.413953 0.000000 0.003777 6 6 0 1.202990 0.000000 -0.692786 7 1 0 1.225126 0.000000 -1.774797 8 6 0 3.672670 0.000000 -0.783942 9 8 0 4.788781 0.000000 -0.010760 10 1 0 5.541307 0.000000 -0.621916 11 8 0 3.734844 0.000000 -1.990594 12 1 0 3.351814 0.000000 1.937567 13 1 0 1.207838 0.000000 3.175373 14 1 0 -0.934999 0.000000 1.936646 15 1 0 -0.935734 0.000000 -0.540501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.413263 1.391889 0.000000 4 C 2.787599 2.409521 1.389079 0.000000 5 C 2.411990 2.783015 2.411551 1.397277 0.000000 6 C 1.387404 2.407550 2.784896 2.418288 1.397008 7 H 2.156933 3.396743 3.866941 3.390708 2.139307 8 C 3.753857 4.267272 3.787681 2.522133 1.484880 9 O 4.786834 4.987469 4.152643 2.763674 2.374872 10 H 5.574345 5.893616 5.113116 3.725474 3.189331 11 O 4.231307 5.038186 4.801423 3.640156 2.392127 12 H 3.868948 3.392130 2.149433 1.081366 2.149215 13 H 3.394969 2.149808 1.083268 2.144866 3.393190 14 H 2.149790 1.083698 2.148574 3.390498 3.866712 15 H 1.083211 2.150986 3.394992 3.870810 3.393617 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 C 2.471361 2.640504 0.000000 9 O 3.650076 3.976363 1.357761 0.000000 10 H 4.338896 4.467499 1.875648 0.969437 0.000000 11 O 2.845099 2.518978 1.208253 2.242884 2.266404 12 H 3.396498 4.278370 2.740357 2.420919 3.368209 13 H 3.868163 4.950201 4.663858 4.793182 5.761801 14 H 3.388940 4.294293 5.350907 6.045994 6.963388 15 H 2.144138 2.488534 4.614829 5.748973 6.477552 11 12 13 14 15 11 O 0.000000 12 H 3.946791 0.000000 13 H 5.750911 2.475640 0.000000 14 H 6.101693 4.286813 2.475116 0.000000 15 H 4.890508 4.952159 4.289828 2.477147 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431713 -1.720809 0.000000 2 6 0 0.309240 -2.545483 0.000000 3 6 0 -0.966594 -1.989063 0.000000 4 6 0 -1.124569 -0.608996 0.000000 5 6 0 0.000000 0.220298 0.000000 6 6 0 1.278917 -0.341844 0.000000 7 1 0 2.137097 0.317523 0.000000 8 6 0 -0.111992 1.700948 0.000000 9 8 0 -1.396368 2.141281 0.000000 10 1 0 -1.350410 3.109627 0.000000 11 8 0 0.822819 2.466459 0.000000 12 1 0 -2.113285 -0.171051 0.000000 13 1 0 -1.838849 -2.631433 0.000000 14 1 0 0.429177 -3.622523 0.000000 15 1 0 2.424370 -2.154374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943536 1.2274849 0.9333094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4286525814 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 4.26D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/124478/Gau-30405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000251 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") 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") 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) = -420.958902939 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000026031 0.000000000 -0.000013961 2 6 0.000004389 0.000000000 0.000012662 3 6 0.000002806 0.000000000 -0.000018682 4 6 -0.000030745 0.000000000 -0.000011104 5 6 -0.000000601 0.000000000 0.000041679 6 6 -0.000015486 0.000000000 0.000028210 7 1 -0.000007466 0.000000000 -0.000002556 8 6 0.000024780 0.000000000 -0.000088493 9 8 -0.000022923 0.000000000 -0.000012346 10 1 0.000009523 0.000000000 0.000002781 11 8 -0.000005023 0.000000000 0.000068987 12 1 -0.000003286 0.000000000 0.000003974 13 1 0.000009046 0.000000000 -0.000002368 14 1 0.000006393 0.000000000 -0.000006738 15 1 0.000002563 0.000000000 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088493 RMS 0.000020833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069563 RMS 0.000012143 Search for a local minimum. Step number 4 out of a maximum of 77 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= -7.49D-07 DEPred=-7.31D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.01D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00960 0.01360 0.01753 0.02108 0.02132 Eigenvalues --- 0.02134 0.02141 0.02151 0.02152 0.02158 Eigenvalues --- 0.02166 0.02223 0.15655 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16265 0.21505 0.21999 Eigenvalues --- 0.22094 0.24852 0.25004 0.30491 0.35282 Eigenvalues --- 0.35300 0.35361 0.35461 0.35573 0.37906 Eigenvalues --- 0.42136 0.42412 0.45863 0.45971 0.46338 Eigenvalues --- 0.50611 0.52950 0.53576 0.93749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.39946467D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99873 0.00069 0.00059 Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00000 0.00000 0.00000 0.00000 2.63210 R2 2.62181 -0.00004 0.00000 -0.00007 -0.00007 2.62174 R3 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R4 2.63029 -0.00001 0.00000 -0.00002 -0.00002 2.63027 R5 2.04789 -0.00001 0.00000 -0.00002 -0.00002 2.04787 R6 2.62498 -0.00002 0.00000 -0.00005 -0.00005 2.62493 R7 2.04708 0.00000 0.00000 -0.00001 -0.00001 2.04707 R8 2.64047 -0.00002 0.00000 -0.00003 -0.00003 2.64044 R9 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R10 2.63996 -0.00001 0.00000 0.00000 -0.00001 2.63996 R11 2.80602 0.00002 0.00000 0.00006 0.00006 2.80608 R12 2.04513 0.00000 0.00000 0.00001 0.00001 2.04515 R13 2.56580 -0.00002 0.00000 -0.00003 -0.00003 2.56576 R14 2.28327 -0.00007 0.00000 -0.00008 -0.00008 2.28319 R15 1.83197 0.00001 0.00000 0.00000 0.00000 1.83197 A1 2.09407 0.00000 0.00000 0.00000 0.00000 2.09408 A2 2.09616 0.00000 0.00000 0.00002 0.00002 2.09618 A3 2.09295 0.00000 0.00000 -0.00003 -0.00003 2.09293 A4 2.09671 -0.00001 0.00000 -0.00003 -0.00003 2.09668 A5 2.09353 0.00000 0.00000 -0.00001 -0.00001 2.09352 A6 2.09295 0.00001 0.00000 0.00004 0.00004 2.09299 A7 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A8 2.09557 0.00001 0.00000 0.00005 0.00005 2.09562 A9 2.09159 -0.00001 0.00000 -0.00006 -0.00006 2.09154 A10 2.09223 0.00001 0.00000 0.00003 0.00003 2.09227 A11 2.10174 -0.00001 0.00000 -0.00005 -0.00005 2.10169 A12 2.08921 0.00000 0.00000 0.00002 0.00002 2.08923 A13 2.09206 -0.00001 0.00000 -0.00006 -0.00006 2.09200 A14 2.13071 0.00002 0.00000 0.00010 0.00010 2.13081 A15 2.06042 -0.00001 0.00000 -0.00004 -0.00004 2.06037 A16 2.09528 0.00001 0.00000 0.00004 0.00004 2.09532 A17 2.11557 -0.00001 0.00000 -0.00007 -0.00007 2.11551 A18 2.07234 0.00000 0.00000 0.00003 0.00003 2.07236 A19 1.97657 -0.00001 0.00000 -0.00007 -0.00006 1.97650 A20 2.18146 0.00000 0.00000 0.00002 0.00002 2.18148 A21 2.12516 0.00001 0.00000 0.00005 0.00005 2.12520 A22 1.85365 0.00002 0.00000 0.00012 0.00012 1.85377 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.110286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2083 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9816 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.1011 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1324 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9503 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0933 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0672 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8395 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8761 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.4208 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.7032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8661 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0808 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0505 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2133 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7361 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.2491 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.9884 -DE/DX = 0.0 ! ! A21 A(9,8,11) 121.7625 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.2064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001963 0.000000 0.001782 2 6 0 0.003415 0.000000 1.394632 3 6 0 1.207943 0.000000 2.092106 4 6 0 2.412928 0.000000 1.401054 5 6 0 2.413953 0.000000 0.003777 6 6 0 1.202990 0.000000 -0.692786 7 1 0 1.225126 0.000000 -1.774797 8 6 0 3.672670 0.000000 -0.783942 9 8 0 4.788781 0.000000 -0.010760 10 1 0 5.541307 0.000000 -0.621916 11 8 0 3.734844 0.000000 -1.990594 12 1 0 3.351814 0.000000 1.937567 13 1 0 1.207838 0.000000 3.175373 14 1 0 -0.934999 0.000000 1.936646 15 1 0 -0.935734 0.000000 -0.540501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.413263 1.391889 0.000000 4 C 2.787599 2.409521 1.389079 0.000000 5 C 2.411990 2.783015 2.411551 1.397277 0.000000 6 C 1.387404 2.407550 2.784896 2.418288 1.397008 7 H 2.156933 3.396743 3.866941 3.390708 2.139307 8 C 3.753857 4.267272 3.787681 2.522133 1.484880 9 O 4.786834 4.987469 4.152643 2.763674 2.374872 10 H 5.574345 5.893616 5.113116 3.725474 3.189331 11 O 4.231307 5.038186 4.801423 3.640156 2.392127 12 H 3.868948 3.392130 2.149433 1.081366 2.149215 13 H 3.394969 2.149808 1.083268 2.144866 3.393190 14 H 2.149790 1.083698 2.148574 3.390498 3.866712 15 H 1.083211 2.150986 3.394992 3.870810 3.393617 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 C 2.471361 2.640504 0.000000 9 O 3.650076 3.976363 1.357761 0.000000 10 H 4.338896 4.467499 1.875648 0.969437 0.000000 11 O 2.845099 2.518978 1.208253 2.242884 2.266404 12 H 3.396498 4.278370 2.740357 2.420919 3.368209 13 H 3.868163 4.950201 4.663858 4.793182 5.761801 14 H 3.388940 4.294293 5.350907 6.045994 6.963388 15 H 2.144138 2.488534 4.614829 5.748973 6.477552 11 12 13 14 15 11 O 0.000000 12 H 3.946791 0.000000 13 H 5.750911 2.475640 0.000000 14 H 6.101693 4.286813 2.475116 0.000000 15 H 4.890508 4.952159 4.289828 2.477147 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431713 -1.720809 0.000000 2 6 0 0.309240 -2.545483 0.000000 3 6 0 -0.966594 -1.989063 0.000000 4 6 0 -1.124569 -0.608996 0.000000 5 6 0 0.000000 0.220298 0.000000 6 6 0 1.278917 -0.341844 0.000000 7 1 0 2.137097 0.317523 0.000000 8 6 0 -0.111992 1.700948 0.000000 9 8 0 -1.396368 2.141281 0.000000 10 1 0 -1.350410 3.109627 0.000000 11 8 0 0.822819 2.466459 0.000000 12 1 0 -2.113285 -0.171051 0.000000 13 1 0 -1.838849 -2.631433 0.000000 14 1 0 0.429177 -3.622523 0.000000 15 1 0 2.424370 -2.154374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943536 1.2274849 0.9333094 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17900 -19.11989 -10.31418 -10.20100 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02859 -0.87952 -0.78392 -0.76724 -0.67510 Alpha occ. eigenvalues -- -0.62803 -0.60010 -0.54776 -0.50600 -0.48840 Alpha occ. eigenvalues -- -0.46908 -0.46302 -0.45647 -0.44180 -0.41540 Alpha occ. eigenvalues -- -0.38540 -0.37640 -0.36271 -0.33622 -0.29350 Alpha occ. eigenvalues -- -0.27645 -0.27392 Alpha virt. eigenvalues -- -0.06559 -0.02870 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03574 0.04650 0.04780 0.05208 Alpha virt. eigenvalues -- 0.06933 0.07781 0.07800 0.08525 0.09531 Alpha virt. eigenvalues -- 0.12109 0.12318 0.13472 0.13579 0.13793 Alpha virt. eigenvalues -- 0.13807 0.15010 0.15542 0.16325 0.17391 Alpha virt. eigenvalues -- 0.17801 0.18724 0.19298 0.19611 0.19647 Alpha virt. eigenvalues -- 0.20766 0.21894 0.22172 0.22475 0.23395 Alpha virt. eigenvalues -- 0.23509 0.24428 0.24963 0.25555 0.26485 Alpha virt. eigenvalues -- 0.27408 0.28490 0.28561 0.30286 0.30582 Alpha virt. eigenvalues -- 0.31306 0.32289 0.34265 0.35710 0.38987 Alpha virt. eigenvalues -- 0.42207 0.43678 0.45006 0.45158 0.47340 Alpha virt. eigenvalues -- 0.48781 0.49936 0.50834 0.51961 0.52167 Alpha virt. eigenvalues -- 0.52377 0.53082 0.55549 0.55675 0.58394 Alpha virt. eigenvalues -- 0.58428 0.59717 0.61455 0.61724 0.62272 Alpha virt. eigenvalues -- 0.63444 0.63480 0.63933 0.67472 0.67792 Alpha virt. eigenvalues -- 0.68971 0.70115 0.72002 0.73414 0.75113 Alpha virt. eigenvalues -- 0.76671 0.76994 0.77743 0.78457 0.79880 Alpha virt. eigenvalues -- 0.80765 0.82463 0.82510 0.83469 0.85391 Alpha virt. eigenvalues -- 0.86386 0.92254 0.92550 0.97586 0.99416 Alpha virt. eigenvalues -- 1.00071 1.01334 1.04152 1.04376 1.06571 Alpha virt. eigenvalues -- 1.08415 1.12404 1.13859 1.15127 1.15460 Alpha virt. eigenvalues -- 1.18359 1.19741 1.21788 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26553 1.27849 1.30019 1.30647 1.32857 Alpha virt. eigenvalues -- 1.33092 1.34041 1.35052 1.37843 1.46144 Alpha virt. eigenvalues -- 1.47743 1.49166 1.49975 1.53820 1.54729 Alpha virt. eigenvalues -- 1.55346 1.57188 1.58284 1.60206 1.62927 Alpha virt. eigenvalues -- 1.67292 1.69228 1.72994 1.77133 1.77251 Alpha virt. eigenvalues -- 1.81771 1.84104 1.87701 1.92959 1.92970 Alpha virt. eigenvalues -- 1.97382 2.02197 2.05558 2.13475 2.15379 Alpha virt. eigenvalues -- 2.21274 2.22319 2.30918 2.32324 2.34162 Alpha virt. eigenvalues -- 2.39035 2.51185 2.57479 2.59128 2.62795 Alpha virt. eigenvalues -- 2.64096 2.66008 2.68046 2.69814 2.74065 Alpha virt. eigenvalues -- 2.74989 2.75481 2.75983 2.77033 2.82496 Alpha virt. eigenvalues -- 2.82747 2.85502 2.88077 2.91725 2.95006 Alpha virt. eigenvalues -- 2.97959 3.06964 3.08029 3.09909 3.11915 Alpha virt. eigenvalues -- 3.12427 3.15172 3.17413 3.24998 3.26575 Alpha virt. eigenvalues -- 3.27748 3.28039 3.29172 3.31382 3.33343 Alpha virt. eigenvalues -- 3.36576 3.39883 3.41494 3.44511 3.45324 Alpha virt. eigenvalues -- 3.45675 3.50120 3.53713 3.56043 3.56380 Alpha virt. eigenvalues -- 3.57909 3.60579 3.61263 3.61386 3.62194 Alpha virt. eigenvalues -- 3.67435 3.72951 3.74118 3.75696 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85618 3.86444 3.90659 3.92326 Alpha virt. eigenvalues -- 3.93103 3.96112 4.02081 4.06670 4.12056 Alpha virt. eigenvalues -- 4.13466 4.52348 4.54687 4.63861 4.81313 Alpha virt. eigenvalues -- 4.86032 4.95524 5.04637 5.25762 5.29796 Alpha virt. eigenvalues -- 5.52951 5.84394 6.13100 6.74668 6.80249 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01099 7.07458 7.16605 Alpha virt. eigenvalues -- 7.23493 7.30476 7.37872 23.66933 23.95101 Alpha virt. eigenvalues -- 23.99625 24.05105 24.11965 24.13243 24.17448 Alpha virt. eigenvalues -- 49.93016 50.05025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.732946 0.269480 0.262803 -0.268591 0.177440 -0.374822 2 C 0.269480 5.141649 0.347737 0.102992 -0.332036 0.141509 3 C 0.262803 0.347737 6.640784 -1.741979 0.458656 0.027766 4 C -0.268591 0.102992 -1.741979 8.479422 -0.188307 -0.636005 5 C 0.177440 -0.332036 0.458656 -0.188307 5.599564 -0.048541 6 C -0.374822 0.141509 0.027766 -0.636005 -0.048541 6.720524 7 H -0.077993 0.034161 -0.015864 0.019961 -0.080302 0.463930 8 C -0.051981 0.039526 -0.252128 0.184121 -0.177448 0.193591 9 O -0.004428 0.000702 0.067268 -0.143530 0.167065 0.031824 10 H 0.004806 -0.000310 -0.011255 -0.012633 -0.044111 0.012603 11 O 0.077311 -0.004129 0.025197 0.023866 -0.009181 -0.120394 12 H -0.004695 0.027893 -0.056554 0.464169 -0.082390 0.000749 13 H 0.020216 -0.070600 0.419450 -0.046905 0.020751 -0.007338 14 H -0.066119 0.429785 -0.063298 0.016359 -0.000226 0.020257 15 H 0.438249 -0.071850 0.021829 -0.003646 0.027442 -0.075142 7 8 9 10 11 12 1 C -0.077993 -0.051981 -0.004428 0.004806 0.077311 -0.004695 2 C 0.034161 0.039526 0.000702 -0.000310 -0.004129 0.027893 3 C -0.015864 -0.252128 0.067268 -0.011255 0.025197 -0.056554 4 C 0.019961 0.184121 -0.143530 -0.012633 0.023866 0.464169 5 C -0.080302 -0.177448 0.167065 -0.044111 -0.009181 -0.082390 6 C 0.463930 0.193591 0.031824 0.012603 -0.120394 0.000749 7 H 0.533934 -0.002481 0.000423 -0.000072 0.004538 -0.000344 8 C -0.002481 5.082180 0.089165 0.048205 0.324689 -0.011775 9 O 0.000423 0.089165 8.068321 0.235343 -0.082763 0.007396 10 H -0.000072 0.048205 0.235343 0.439259 0.018544 -0.000562 11 O 0.004538 0.324689 -0.082763 0.018544 8.250342 -0.000080 12 H -0.000344 -0.011775 0.007396 -0.000562 -0.000080 0.546246 13 H 0.000092 0.002209 0.000082 -0.000003 0.000001 -0.005579 14 H -0.000348 0.000535 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005170 0.001513 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020216 -0.066119 0.438249 2 C -0.070600 0.429785 -0.071850 3 C 0.419450 -0.063298 0.021829 4 C -0.046905 0.016359 -0.003646 5 C 0.020751 -0.000226 0.027442 6 C -0.007338 0.020257 -0.075142 7 H 0.000092 -0.000348 -0.005170 8 C 0.002209 0.000535 0.001513 9 O 0.000082 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005579 -0.000350 0.000086 13 H 0.583460 -0.005677 -0.000378 14 H -0.005677 0.583339 -0.005615 15 H -0.000378 -0.005615 0.581177 Mulliken charges: 1 1 C -0.134621 2 C -0.056508 3 C -0.130411 4 C -0.249294 5 C 0.511623 6 C -0.350511 7 H 0.125536 8 C 0.530079 9 O -0.436909 10 H 0.310185 11 O -0.507971 12 H 0.115789 13 H 0.090219 14 H 0.091360 15 H 0.091434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043187 2 C 0.034852 3 C -0.040192 4 C -0.133505 5 C 0.511623 6 C -0.224975 8 C 0.530079 9 O -0.126724 11 O -0.507971 Electronic spatial extent (au): = 1176.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1768 Y= -1.7813 Z= 0.0000 Tot= 2.1350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2065 YY= -46.7517 ZZ= -54.8552 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0647 YY= 3.5194 ZZ= -4.5840 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0594 YYY= 11.5593 ZZZ= 0.0000 XYY= -22.8143 XXY= -2.1308 XXZ= 0.0000 XZZ= -1.3853 YZZ= 11.6351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7522 YYYY= -944.0845 ZZZZ= -60.7463 XXXY= 38.4561 XXXZ= 0.0000 YYYX= -39.6536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.4156 XXZZ= -85.5556 YYZZ= -199.7783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8926 N-N= 4.054286525814D+02 E-N=-1.793994107201D+03 KE= 4.193381913465D+02 Symmetry A' KE= 4.045200281584D+02 Symmetry A" KE= 1.481816318814D+01 B after Tr= -0.000459 0.000000 -0.000592 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39285092 B2=1.39188932 B3=1.38907929 B4=1.39727728 B5=1.387404 B6=1.08223731 B7=1.4848799 B8=1.35776097 B9=0.96943656 B10=1.2082533 B11=1.08136601 B12=1.08326767 B13=1.08369777 B14=1.08321144 A1=120.13241481 A2=120.09328995 A3=119.87605462 A4=119.98160026 A5=121.21334142 A6=118.05309117 A7=113.24906993 A8=106.20641551 A9=124.9884098 A10=119.70316104 A11=119.83954885 A12=119.95034588 A13=120.10110625 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O2\ZDANOVSKAIA\19- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. Benz oic Acid\\0,1\C,0.0019413401,0.,0.0021482459\C,0.0033932667,0.,1.39499 84104\C,1.2079208867,0.,2.0924717664\C,2.4129057821,0.,1.4014199126\C, 2.4139308562,0.,0.0041430131\C,1.2029677837,0.,-0.6924202073\H,1.22510 39723,0.,-1.7744311031\C,3.672647524,0.,-0.7835756258\O,4.7887587077,0 .,-0.010393454\H,5.5412845147,0.,-0.621549858\O,3.7348217939,0.,-1.990 2281865\H,3.3517914755,0.,1.9379328317\H,1.2078163767,0.,3.1757394288\ H,-0.9350212705,0.,1.9370122651\H,-0.9357558756,0.,-0.5401348397\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-420.9589029\RMSD=8.839e-09\RMSF=2. 083e-05\Dipole=-0.2898281,0.,0.788367\Quadrupole=6.2272861,-3.4081207, -2.8191654,0.,0.4507637,0.\PG=CS [SG(C7H6O2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 25 minutes 48.8 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:18:20 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-13362/124478/Gau-30405.chk" --------------- 1. Benzoic Acid --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0019633721,0.,0.0017820962 C,0,0.0034152988,0.,1.3946322607 C,0,1.2079429188,0.,2.0921056167 C,0,2.4129278142,0.,1.4010537629 C,0,2.4139528883,0.,0.0037768634 C,0,1.2029898158,0.,-0.692786357 H,0,1.2251260044,0.,-1.7747972528 C,0,3.6726695561,0.,-0.7839417755 O,0,4.7887807398,0.,-0.0107596037 H,0,5.5413065468,0.,-0.6219160078 O,0,3.734843826,0.,-1.9905943362 H,0,3.3518135076,0.,1.9375666819 H,0,1.2078384088,0.,3.1753732791 H,0,-0.9349992384,0.,1.9366461153 H,0,-0.9357338435,0.,-0.5405009894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3874 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0832 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3891 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.397 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3578 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2083 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9694 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9816 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.1011 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.9173 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1324 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9503 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9172 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0933 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0672 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.8395 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8761 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.4208 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.7032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8661 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0808 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.0531 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0505 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.2133 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7361 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.2491 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.9884 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 121.7625 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.2064 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,8,9,10) 0.0 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 0.001963 0.000000 0.001782 2 6 0 0.003415 0.000000 1.394632 3 6 0 1.207943 0.000000 2.092106 4 6 0 2.412928 0.000000 1.401054 5 6 0 2.413953 0.000000 0.003777 6 6 0 1.202990 0.000000 -0.692786 7 1 0 1.225126 0.000000 -1.774797 8 6 0 3.672670 0.000000 -0.783942 9 8 0 4.788781 0.000000 -0.010760 10 1 0 5.541307 0.000000 -0.621916 11 8 0 3.734844 0.000000 -1.990594 12 1 0 3.351814 0.000000 1.937567 13 1 0 1.207838 0.000000 3.175373 14 1 0 -0.934999 0.000000 1.936646 15 1 0 -0.935734 0.000000 -0.540501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.413263 1.391889 0.000000 4 C 2.787599 2.409521 1.389079 0.000000 5 C 2.411990 2.783015 2.411551 1.397277 0.000000 6 C 1.387404 2.407550 2.784896 2.418288 1.397008 7 H 2.156933 3.396743 3.866941 3.390708 2.139307 8 C 3.753857 4.267272 3.787681 2.522133 1.484880 9 O 4.786834 4.987469 4.152643 2.763674 2.374872 10 H 5.574345 5.893616 5.113116 3.725474 3.189331 11 O 4.231307 5.038186 4.801423 3.640156 2.392127 12 H 3.868948 3.392130 2.149433 1.081366 2.149215 13 H 3.394969 2.149808 1.083268 2.144866 3.393190 14 H 2.149790 1.083698 2.148574 3.390498 3.866712 15 H 1.083211 2.150986 3.394992 3.870810 3.393617 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 C 2.471361 2.640504 0.000000 9 O 3.650076 3.976363 1.357761 0.000000 10 H 4.338896 4.467499 1.875648 0.969437 0.000000 11 O 2.845099 2.518978 1.208253 2.242884 2.266404 12 H 3.396498 4.278370 2.740357 2.420919 3.368209 13 H 3.868163 4.950201 4.663858 4.793182 5.761801 14 H 3.388940 4.294293 5.350907 6.045994 6.963388 15 H 2.144138 2.488534 4.614829 5.748973 6.477552 11 12 13 14 15 11 O 0.000000 12 H 3.946791 0.000000 13 H 5.750911 2.475640 0.000000 14 H 6.101693 4.286813 2.475116 0.000000 15 H 4.890508 4.952159 4.289828 2.477147 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431713 -1.720809 0.000000 2 6 0 0.309240 -2.545483 0.000000 3 6 0 -0.966594 -1.989063 0.000000 4 6 0 -1.124569 -0.608996 0.000000 5 6 0 0.000000 0.220298 0.000000 6 6 0 1.278917 -0.341844 0.000000 7 1 0 2.137097 0.317523 0.000000 8 6 0 -0.111992 1.700948 0.000000 9 8 0 -1.396368 2.141281 0.000000 10 1 0 -1.350410 3.109627 0.000000 11 8 0 0.822819 2.466459 0.000000 12 1 0 -2.113285 -0.171051 0.000000 13 1 0 -1.838849 -2.631433 0.000000 14 1 0 0.429177 -3.622523 0.000000 15 1 0 2.424370 -2.154374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943536 1.2274849 0.9333094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4286525814 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 4.26D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/124478/Gau-30405.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") 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') 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) = -420.958902939 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 279 NOA= 32 NOB= 32 NVA= 247 NVB= 247 **** Warning!!: The largest alpha MO coefficient is 0.15389832D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.65D-14 2.08D-09 XBig12= 1.45D+02 8.35D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.65D-14 2.08D-09 XBig12= 3.51D+01 1.27D+00. 45 vectors produced by pass 2 Test12= 1.65D-14 2.08D-09 XBig12= 4.70D-01 1.07D-01. 45 vectors produced by pass 3 Test12= 1.65D-14 2.08D-09 XBig12= 2.74D-03 8.49D-03. 45 vectors produced by pass 4 Test12= 1.65D-14 2.08D-09 XBig12= 1.01D-05 3.64D-04. 40 vectors produced by pass 5 Test12= 1.65D-14 2.08D-09 XBig12= 1.73D-08 1.38D-05. 18 vectors produced by pass 6 Test12= 1.65D-14 2.08D-09 XBig12= 2.66D-11 7.04D-07. 6 vectors produced by pass 7 Test12= 1.65D-14 2.08D-09 XBig12= 6.74D-13 1.32D-07. 6 vectors produced by pass 8 Test12= 1.65D-14 2.08D-09 XBig12= 2.36D-14 3.86D-08. 3 vectors produced by pass 9 Test12= 1.65D-14 2.08D-09 XBig12= 2.74D-16 3.28D-09. 2 vectors produced by pass 10 Test12= 1.65D-14 2.08D-09 XBig12= 5.86D-16 3.13D-09. 1 vectors produced by pass 11 Test12= 1.65D-14 2.08D-09 XBig12= 2.93D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 301 with 48 vectors. Isotropic polarizability for W= 0.000000 87.96 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17900 -19.11989 -10.31418 -10.20100 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02859 -0.87952 -0.78392 -0.76724 -0.67510 Alpha occ. eigenvalues -- -0.62803 -0.60010 -0.54776 -0.50600 -0.48840 Alpha occ. eigenvalues -- -0.46908 -0.46302 -0.45647 -0.44180 -0.41540 Alpha occ. eigenvalues -- -0.38540 -0.37640 -0.36271 -0.33622 -0.29350 Alpha occ. eigenvalues -- -0.27645 -0.27392 Alpha virt. eigenvalues -- -0.06559 -0.02870 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03574 0.04650 0.04780 0.05208 Alpha virt. eigenvalues -- 0.06933 0.07781 0.07800 0.08525 0.09531 Alpha virt. eigenvalues -- 0.12109 0.12318 0.13472 0.13579 0.13793 Alpha virt. eigenvalues -- 0.13807 0.15010 0.15542 0.16325 0.17391 Alpha virt. eigenvalues -- 0.17801 0.18724 0.19298 0.19611 0.19647 Alpha virt. eigenvalues -- 0.20766 0.21894 0.22172 0.22475 0.23395 Alpha virt. eigenvalues -- 0.23509 0.24428 0.24963 0.25555 0.26485 Alpha virt. eigenvalues -- 0.27408 0.28490 0.28561 0.30286 0.30582 Alpha virt. eigenvalues -- 0.31306 0.32289 0.34265 0.35710 0.38987 Alpha virt. eigenvalues -- 0.42207 0.43678 0.45006 0.45158 0.47340 Alpha virt. eigenvalues -- 0.48781 0.49936 0.50834 0.51961 0.52167 Alpha virt. eigenvalues -- 0.52377 0.53082 0.55549 0.55675 0.58394 Alpha virt. eigenvalues -- 0.58428 0.59717 0.61455 0.61724 0.62272 Alpha virt. eigenvalues -- 0.63444 0.63480 0.63933 0.67472 0.67792 Alpha virt. eigenvalues -- 0.68971 0.70115 0.72002 0.73414 0.75113 Alpha virt. eigenvalues -- 0.76671 0.76994 0.77743 0.78457 0.79880 Alpha virt. eigenvalues -- 0.80765 0.82463 0.82510 0.83469 0.85391 Alpha virt. eigenvalues -- 0.86386 0.92254 0.92550 0.97586 0.99416 Alpha virt. eigenvalues -- 1.00071 1.01334 1.04152 1.04376 1.06571 Alpha virt. eigenvalues -- 1.08415 1.12404 1.13859 1.15127 1.15460 Alpha virt. eigenvalues -- 1.18359 1.19741 1.21788 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26553 1.27849 1.30019 1.30647 1.32857 Alpha virt. eigenvalues -- 1.33092 1.34041 1.35052 1.37843 1.46144 Alpha virt. eigenvalues -- 1.47743 1.49166 1.49975 1.53820 1.54729 Alpha virt. eigenvalues -- 1.55346 1.57188 1.58284 1.60206 1.62927 Alpha virt. eigenvalues -- 1.67292 1.69228 1.72994 1.77133 1.77251 Alpha virt. eigenvalues -- 1.81771 1.84104 1.87701 1.92959 1.92970 Alpha virt. eigenvalues -- 1.97382 2.02197 2.05558 2.13475 2.15379 Alpha virt. eigenvalues -- 2.21274 2.22319 2.30918 2.32324 2.34162 Alpha virt. eigenvalues -- 2.39035 2.51185 2.57479 2.59128 2.62795 Alpha virt. eigenvalues -- 2.64096 2.66008 2.68046 2.69814 2.74065 Alpha virt. eigenvalues -- 2.74989 2.75481 2.75983 2.77033 2.82496 Alpha virt. eigenvalues -- 2.82747 2.85502 2.88077 2.91725 2.95007 Alpha virt. eigenvalues -- 2.97959 3.06964 3.08029 3.09909 3.11915 Alpha virt. eigenvalues -- 3.12427 3.15172 3.17413 3.24998 3.26575 Alpha virt. eigenvalues -- 3.27748 3.28039 3.29172 3.31383 3.33343 Alpha virt. eigenvalues -- 3.36576 3.39883 3.41494 3.44511 3.45324 Alpha virt. eigenvalues -- 3.45675 3.50120 3.53713 3.56043 3.56380 Alpha virt. eigenvalues -- 3.57909 3.60579 3.61263 3.61386 3.62194 Alpha virt. eigenvalues -- 3.67435 3.72951 3.74118 3.75696 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85618 3.86444 3.90659 3.92326 Alpha virt. eigenvalues -- 3.93103 3.96112 4.02081 4.06670 4.12056 Alpha virt. eigenvalues -- 4.13466 4.52348 4.54687 4.63861 4.81313 Alpha virt. eigenvalues -- 4.86032 4.95524 5.04637 5.25762 5.29796 Alpha virt. eigenvalues -- 5.52951 5.84394 6.13100 6.74668 6.80249 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01099 7.07458 7.16605 Alpha virt. eigenvalues -- 7.23493 7.30476 7.37872 23.66933 23.95101 Alpha virt. eigenvalues -- 23.99625 24.05105 24.11965 24.13243 24.17448 Alpha virt. eigenvalues -- 49.93016 50.05025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.732946 0.269480 0.262803 -0.268591 0.177440 -0.374822 2 C 0.269480 5.141649 0.347736 0.102993 -0.332036 0.141509 3 C 0.262803 0.347736 6.640785 -1.741979 0.458656 0.027766 4 C -0.268591 0.102993 -1.741979 8.479423 -0.188307 -0.636005 5 C 0.177440 -0.332036 0.458656 -0.188307 5.599564 -0.048541 6 C -0.374822 0.141509 0.027766 -0.636005 -0.048541 6.720523 7 H -0.077993 0.034161 -0.015864 0.019961 -0.080302 0.463930 8 C -0.051981 0.039525 -0.252128 0.184121 -0.177448 0.193591 9 O -0.004428 0.000702 0.067268 -0.143530 0.167065 0.031824 10 H 0.004806 -0.000310 -0.011255 -0.012633 -0.044111 0.012603 11 O 0.077311 -0.004129 0.025197 0.023866 -0.009181 -0.120394 12 H -0.004695 0.027893 -0.056554 0.464169 -0.082390 0.000749 13 H 0.020216 -0.070600 0.419450 -0.046905 0.020751 -0.007338 14 H -0.066119 0.429785 -0.063298 0.016359 -0.000226 0.020257 15 H 0.438249 -0.071850 0.021829 -0.003646 0.027442 -0.075142 7 8 9 10 11 12 1 C -0.077993 -0.051981 -0.004428 0.004806 0.077311 -0.004695 2 C 0.034161 0.039525 0.000702 -0.000310 -0.004129 0.027893 3 C -0.015864 -0.252128 0.067268 -0.011255 0.025197 -0.056554 4 C 0.019961 0.184121 -0.143530 -0.012633 0.023866 0.464169 5 C -0.080302 -0.177448 0.167065 -0.044111 -0.009181 -0.082390 6 C 0.463930 0.193591 0.031824 0.012603 -0.120394 0.000749 7 H 0.533934 -0.002481 0.000423 -0.000072 0.004538 -0.000344 8 C -0.002481 5.082179 0.089165 0.048205 0.324689 -0.011775 9 O 0.000423 0.089165 8.068322 0.235343 -0.082763 0.007396 10 H -0.000072 0.048205 0.235343 0.439259 0.018544 -0.000562 11 O 0.004538 0.324689 -0.082763 0.018544 8.250342 -0.000080 12 H -0.000344 -0.011775 0.007396 -0.000562 -0.000080 0.546246 13 H 0.000092 0.002209 0.000082 -0.000003 0.000001 -0.005579 14 H -0.000348 0.000535 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005170 0.001513 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020216 -0.066119 0.438249 2 C -0.070600 0.429785 -0.071850 3 C 0.419450 -0.063298 0.021829 4 C -0.046905 0.016359 -0.003646 5 C 0.020751 -0.000226 0.027442 6 C -0.007338 0.020257 -0.075142 7 H 0.000092 -0.000348 -0.005170 8 C 0.002209 0.000535 0.001513 9 O 0.000082 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005579 -0.000350 0.000086 13 H 0.583460 -0.005677 -0.000378 14 H -0.005677 0.583339 -0.005615 15 H -0.000378 -0.005615 0.581177 Mulliken charges: 1 1 C -0.134621 2 C -0.056508 3 C -0.130412 4 C -0.249294 5 C 0.511623 6 C -0.350510 7 H 0.125536 8 C 0.530080 9 O -0.436909 10 H 0.310185 11 O -0.507972 12 H 0.115789 13 H 0.090219 14 H 0.091360 15 H 0.091434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043187 2 C 0.034852 3 C -0.040192 4 C -0.133505 5 C 0.511623 6 C -0.224975 8 C 0.530080 9 O -0.126724 11 O -0.507972 APT charges: 1 1 C -0.069627 2 C 0.022634 3 C -0.077678 4 C 0.008472 5 C -0.233461 6 C 0.003231 7 H 0.078357 8 C 1.343316 9 O -0.742668 10 H 0.301758 11 O -0.814612 12 H 0.070835 13 H 0.034860 14 H 0.038072 15 H 0.036511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033117 2 C 0.060705 3 C -0.042818 4 C 0.079308 5 C -0.233461 6 C 0.081588 8 C 1.343316 9 O -0.440910 11 O -0.814612 Electronic spatial extent (au): = 1176.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1768 Y= -1.7813 Z= 0.0000 Tot= 2.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2065 YY= -46.7518 ZZ= -54.8552 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0647 YY= 3.5194 ZZ= -4.5840 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0594 YYY= 11.5593 ZZZ= 0.0000 XYY= -22.8143 XXY= -2.1309 XXZ= 0.0000 XZZ= -1.3853 YZZ= 11.6351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7522 YYYY= -944.0847 ZZZZ= -60.7463 XXXY= 38.4561 XXXZ= 0.0000 YYYX= -39.6536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.4157 XXZZ= -85.5556 YYZZ= -199.7783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8926 N-N= 4.054286525814D+02 E-N=-1.793994103010D+03 KE= 4.193381902905D+02 Symmetry A' KE= 4.045200273590D+02 Symmetry A" KE= 1.481816293151D+01 Exact polarizability: 95.211 -1.821 118.444 0.000 0.000 50.214 Approx polarizability: 162.775 3.797 179.127 0.000 0.000 77.835 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 --- -12.5722 -9.6115 -5.1972 0.0004 0.0007 0.0010 Low frequencies --- 61.8688 157.3194 216.3711 Diagonal vibrational polarizability: 8.5165727 11.5099401 21.5271515 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 -- 61.8509 157.3176 216.3710 Red. masses -- 7.0744 4.5162 5.5429 Frc consts -- 0.0159 0.0659 0.1529 IR Inten -- 0.9632 0.6903 1.5789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.05 0.04 0.14 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.26 0.14 0.01 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 0.05 0.07 -0.14 0.00 4 6 0.00 0.00 -0.19 0.00 0.00 -0.23 -0.13 -0.15 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.29 -0.21 -0.03 0.00 6 6 0.00 0.00 0.18 0.00 0.00 -0.23 -0.16 0.11 0.00 7 1 0.00 0.00 0.30 0.00 0.00 -0.30 -0.25 0.23 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.05 -0.02 0.00 9 8 0.00 0.00 0.39 0.00 0.00 0.12 0.06 0.29 0.00 10 1 0.00 0.00 0.29 0.00 0.00 0.38 0.30 0.28 0.00 11 8 0.00 0.00 -0.38 0.00 0.00 0.16 0.14 -0.24 0.00 12 1 0.00 0.00 -0.33 0.00 0.00 -0.32 -0.19 -0.27 0.00 13 1 0.00 0.00 -0.36 0.00 0.00 0.16 0.16 -0.26 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.56 0.26 0.02 0.00 15 1 0.00 0.00 0.37 0.00 0.00 0.16 0.10 0.28 0.00 4 5 6 A' A" A" Frequencies -- 383.5064 413.6913 433.7973 Red. masses -- 7.9383 2.8324 2.9873 Frc consts -- 0.6879 0.2856 0.3312 IR Inten -- 4.6054 0.6807 11.2209 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.23 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 2 6 -0.03 0.30 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 3 6 -0.08 0.19 0.00 0.00 0.00 -0.19 0.00 0.00 -0.14 4 6 -0.11 0.15 0.00 0.00 0.00 0.21 0.00 0.00 -0.06 5 6 -0.03 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.26 6 6 0.02 0.18 0.00 0.00 0.00 -0.20 0.00 0.00 -0.11 7 1 -0.08 0.31 0.00 0.00 0.00 -0.44 0.00 0.00 -0.35 8 6 0.04 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 9 8 0.01 -0.35 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 10 1 -0.21 -0.35 0.00 0.00 0.00 0.11 0.00 0.00 -0.48 11 8 0.13 -0.32 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 12 1 -0.06 0.24 0.00 0.00 0.00 0.50 0.00 0.00 -0.25 13 1 -0.02 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 -0.37 14 1 -0.02 0.31 0.00 0.00 0.00 -0.03 0.00 0.00 0.43 15 1 0.00 0.17 0.00 0.00 0.00 0.46 0.00 0.00 -0.29 7 8 9 A' A" A' Frequencies -- 496.6922 581.6324 633.9063 Red. masses -- 7.2106 1.2152 6.3257 Frc consts -- 1.0481 0.2422 1.4976 IR Inten -- 6.2843 66.3747 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 0.00 0.00 0.00 -0.04 0.24 -0.23 0.00 2 6 -0.05 0.05 0.00 0.00 0.00 0.05 0.15 -0.02 0.00 3 6 0.01 0.14 0.00 0.00 0.00 -0.03 0.23 0.28 0.00 4 6 0.17 0.13 0.00 0.00 0.00 0.01 -0.21 0.21 0.00 5 6 0.17 -0.02 0.00 0.00 0.00 0.07 -0.14 0.02 0.00 6 6 0.24 -0.06 0.00 0.00 0.00 0.03 -0.21 -0.25 0.00 7 1 0.30 -0.13 0.00 0.00 0.00 -0.03 -0.28 -0.16 0.00 8 6 -0.25 -0.12 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 9 8 -0.20 0.26 0.00 0.00 0.00 -0.06 -0.06 -0.02 0.00 10 1 0.24 0.25 0.00 0.00 0.00 0.97 -0.18 -0.02 0.00 11 8 -0.12 -0.32 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 12 1 0.25 0.29 0.00 0.00 0.00 -0.05 -0.29 0.03 0.00 13 1 -0.05 0.23 0.00 0.00 0.00 -0.12 0.31 0.17 0.00 14 1 -0.18 0.03 0.00 0.00 0.00 0.06 -0.26 -0.07 0.00 15 1 0.01 -0.25 0.00 0.00 0.00 -0.15 0.32 -0.04 0.00 10 11 12 A' A" A" Frequencies -- 639.7854 701.2880 726.7748 Red. masses -- 4.8562 2.2057 1.8482 Frc consts -- 1.1712 0.6391 0.5752 IR Inten -- 47.8933 12.0069 123.8718 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.00 0.00 0.00 0.16 0.00 0.00 0.00 2 6 0.01 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 0.09 3 6 -0.10 0.02 0.00 0.00 0.00 0.17 0.00 0.00 0.00 4 6 -0.18 -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 0.08 5 6 -0.01 -0.20 0.00 0.00 0.00 0.12 0.00 0.00 -0.03 6 6 0.08 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 0.07 7 1 -0.05 0.13 0.00 0.00 0.00 -0.50 0.00 0.00 -0.25 8 6 0.02 -0.19 0.00 0.00 0.00 0.05 0.00 0.00 -0.21 9 8 0.21 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 10 1 0.74 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.27 11 8 -0.23 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 12 1 -0.13 0.11 0.00 0.00 0.00 -0.51 0.00 0.00 -0.27 13 1 0.04 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 -0.55 14 1 -0.05 0.18 0.00 0.00 0.00 -0.59 0.00 0.00 -0.39 15 1 0.10 -0.14 0.00 0.00 0.00 -0.07 0.00 0.00 -0.52 13 14 15 A' A" A" Frequencies -- 775.7524 822.2778 862.4003 Red. masses -- 4.8165 3.0972 1.2470 Frc consts -- 1.7078 1.2338 0.5464 IR Inten -- 7.5459 0.0000 0.0576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 2 6 0.02 -0.18 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 3 6 0.19 0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.16 0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.07 5 6 -0.01 0.10 0.00 0.00 0.00 -0.24 0.00 0.00 0.01 6 6 -0.18 0.05 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 7 1 -0.11 -0.05 0.00 0.00 0.00 0.13 0.00 0.00 0.45 8 6 -0.04 -0.17 0.00 0.00 0.00 0.31 0.00 0.00 0.00 9 8 0.20 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 10 1 0.61 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.01 11 8 -0.18 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 12 1 0.12 -0.03 0.00 0.00 0.00 0.06 0.00 0.00 -0.48 13 1 0.02 0.35 0.00 0.00 0.00 -0.52 0.00 0.00 -0.50 14 1 0.01 -0.18 0.00 0.00 0.00 -0.55 0.00 0.00 0.04 15 1 -0.10 0.33 0.00 0.00 0.00 -0.46 0.00 0.00 0.54 16 17 18 A" A" A" Frequencies -- 960.0201 993.7085 1008.5533 Red. masses -- 1.4511 1.3777 1.3100 Frc consts -- 0.7880 0.8015 0.7851 IR Inten -- 1.2342 0.0431 0.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.10 2 6 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.09 3 6 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.07 4 6 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.03 5 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.06 7 1 0.00 0.00 -0.49 0.00 0.00 0.52 0.00 0.00 0.40 8 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.59 0.00 0.00 -0.49 0.00 0.00 0.22 13 1 0.00 0.00 0.07 0.00 0.00 0.54 0.00 0.00 -0.41 14 1 0.00 0.00 0.59 0.00 0.00 -0.17 0.00 0.00 0.53 15 1 0.00 0.00 -0.09 0.00 0.00 -0.36 0.00 0.00 -0.56 19 20 21 A' A' A' Frequencies -- 1021.2808 1046.1703 1089.2465 Red. masses -- 6.1593 2.4670 2.3847 Frc consts -- 3.7851 1.5908 1.6670 IR Inten -- 0.0948 19.1247 119.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.22 -0.02 0.00 0.07 -0.09 0.00 2 6 -0.04 0.41 0.00 0.00 -0.10 0.00 -0.08 0.03 0.00 3 6 0.01 -0.01 0.00 -0.20 -0.06 0.00 0.05 0.02 0.00 4 6 0.34 -0.17 0.00 0.11 0.04 0.00 0.03 -0.09 0.00 5 6 0.00 -0.01 0.00 -0.01 0.05 0.00 -0.07 0.11 0.00 6 6 -0.30 -0.24 0.00 -0.10 0.02 0.00 0.07 0.09 0.00 7 1 -0.29 -0.28 0.00 -0.33 0.33 0.00 -0.02 0.23 0.00 8 6 0.00 0.01 0.00 -0.03 0.02 0.00 -0.13 0.10 0.00 9 8 -0.01 0.01 0.00 0.04 -0.01 0.00 0.15 -0.04 0.00 10 1 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.23 -0.03 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.05 0.00 12 1 0.35 -0.19 0.00 0.23 0.31 0.00 -0.17 -0.55 0.00 13 1 0.07 -0.06 0.00 -0.44 0.25 0.00 0.02 0.06 0.00 14 1 -0.04 0.43 0.00 -0.04 -0.12 0.00 -0.49 -0.01 0.00 15 1 -0.06 -0.07 0.00 0.37 0.29 0.00 -0.08 -0.45 0.00 22 23 24 A' A' A' Frequencies -- 1113.4982 1185.8002 1190.6553 Red. masses -- 2.2372 1.1396 1.4060 Frc consts -- 1.6343 0.9441 1.1744 IR Inten -- 39.4777 1.1885 158.7172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 0.00 0.00 2 6 0.06 0.04 0.00 0.08 0.01 0.00 0.00 -0.01 0.00 3 6 -0.07 -0.10 0.00 -0.03 0.03 0.00 0.05 -0.01 0.00 4 6 -0.05 0.09 0.00 -0.01 0.00 0.00 0.02 0.04 0.00 5 6 0.01 0.16 0.00 0.01 0.00 0.00 0.01 -0.13 0.00 6 6 0.01 -0.09 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 0.38 -0.58 0.00 -0.14 0.18 0.00 -0.26 0.33 0.00 8 6 -0.11 0.07 0.00 -0.01 0.01 0.00 -0.04 0.05 0.00 9 8 0.12 -0.03 0.00 0.01 0.00 0.00 0.07 0.02 0.00 10 1 -0.14 -0.03 0.00 -0.03 0.00 0.00 -0.52 0.03 0.00 11 8 -0.05 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.00 0.24 0.00 -0.04 -0.08 0.00 0.24 0.54 0.00 13 1 0.11 -0.37 0.00 -0.25 0.33 0.00 0.24 -0.27 0.00 14 1 0.43 0.08 0.00 0.68 0.08 0.00 -0.02 -0.01 0.00 15 1 0.03 0.08 0.00 -0.22 -0.49 0.00 -0.12 -0.16 0.00 25 26 27 A' A' A' Frequencies -- 1211.3867 1335.3725 1354.6766 Red. masses -- 1.4839 4.3134 1.5014 Frc consts -- 1.2830 4.5318 1.6234 IR Inten -- 77.4678 2.3157 4.3127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.11 -0.19 0.00 -0.01 0.03 0.00 2 6 -0.01 0.01 0.00 0.17 0.02 0.00 -0.10 -0.01 0.00 3 6 0.00 -0.07 0.00 -0.15 0.16 0.00 0.00 -0.03 0.00 4 6 0.01 0.05 0.00 -0.09 -0.15 0.00 0.02 0.11 0.00 5 6 0.00 0.13 0.00 0.33 0.05 0.00 0.06 0.01 0.00 6 6 -0.04 0.05 0.00 -0.12 0.12 0.00 0.05 -0.11 0.00 7 1 -0.19 0.27 0.00 -0.15 0.18 0.00 -0.37 0.43 0.00 8 6 0.03 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 9 8 -0.07 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 0.00 10 1 0.53 -0.04 0.00 -0.21 0.03 0.00 -0.04 0.01 0.00 11 8 0.02 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.00 12 1 0.08 0.21 0.00 -0.13 -0.23 0.00 -0.27 -0.54 0.00 13 1 0.29 -0.47 0.00 0.27 -0.42 0.00 0.14 -0.22 0.00 14 1 -0.07 0.00 0.00 -0.16 -0.02 0.00 0.32 0.04 0.00 15 1 -0.14 -0.43 0.00 0.18 0.47 0.00 0.10 0.29 0.00 28 29 30 A' A' A' Frequencies -- 1368.5080 1486.0242 1528.5848 Red. masses -- 2.5767 2.1892 2.1950 Frc consts -- 2.8432 2.8484 3.0218 IR Inten -- 106.5654 15.3282 1.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.02 0.14 0.00 0.09 0.13 0.00 2 6 -0.01 0.00 0.00 0.13 0.02 0.00 0.02 -0.10 0.00 3 6 -0.01 -0.05 0.00 0.02 -0.14 0.00 -0.12 0.09 0.00 4 6 0.02 0.04 0.00 -0.08 0.07 0.00 0.09 0.08 0.00 5 6 -0.03 0.12 0.00 0.16 0.01 0.00 0.03 -0.14 0.00 6 6 -0.03 0.03 0.00 -0.05 -0.09 0.00 -0.11 0.05 0.00 7 1 0.08 -0.11 0.00 -0.20 0.08 0.00 0.20 -0.38 0.00 8 6 0.23 -0.21 0.00 -0.02 0.03 0.00 -0.03 0.03 0.00 9 8 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.86 0.10 0.00 0.01 0.00 0.00 0.03 0.00 0.00 11 8 -0.09 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 12 1 -0.07 -0.17 0.00 -0.16 -0.08 0.00 -0.13 -0.44 0.00 13 1 0.00 -0.07 0.00 -0.34 0.32 0.00 0.24 -0.41 0.00 14 1 -0.05 -0.01 0.00 -0.65 -0.07 0.00 -0.01 -0.12 0.00 15 1 -0.05 -0.22 0.00 -0.24 -0.33 0.00 -0.16 -0.47 0.00 31 32 33 A' A' A' Frequencies -- 1620.7962 1641.3122 1776.8460 Red. masses -- 5.4367 5.3479 9.5187 Frc consts -- 8.4147 8.4882 17.7063 IR Inten -- 5.7051 18.2070 377.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.09 0.00 0.03 0.27 0.00 -0.02 0.00 0.00 2 6 0.36 0.05 0.00 0.03 -0.13 0.00 0.02 0.00 0.00 3 6 -0.20 0.02 0.00 -0.10 0.26 0.00 -0.02 0.02 0.00 4 6 0.18 0.14 0.00 -0.04 -0.29 0.00 0.03 -0.01 0.00 5 6 -0.29 -0.03 0.00 -0.03 0.20 0.00 -0.08 -0.07 0.00 6 6 0.19 -0.07 0.00 0.12 -0.28 0.00 0.04 -0.01 0.00 7 1 -0.06 0.27 0.00 -0.32 0.28 0.00 0.00 0.07 0.00 8 6 -0.01 -0.05 0.00 0.01 -0.03 0.00 0.50 0.50 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 10 1 -0.03 0.00 0.00 -0.03 0.00 0.00 0.53 -0.05 0.00 11 8 0.03 0.04 0.00 -0.01 0.00 0.00 -0.33 -0.28 0.00 12 1 -0.02 -0.33 0.00 0.24 0.33 0.00 0.03 -0.02 0.00 13 1 -0.04 -0.24 0.00 0.26 -0.22 0.00 0.02 -0.03 0.00 14 1 -0.53 -0.05 0.00 -0.01 -0.16 0.00 -0.02 -0.01 0.00 15 1 -0.07 0.24 0.00 -0.22 -0.26 0.00 0.00 0.05 0.00 34 35 36 A' A' A' Frequencies -- 3165.7371 3177.4360 3186.7517 Red. masses -- 1.0862 1.0897 1.0941 Frc consts -- 6.4140 6.4817 6.5464 IR Inten -- 0.3839 10.4013 12.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.05 -0.02 0.00 -0.04 0.01 0.00 2 6 -0.01 0.06 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 -0.03 -0.03 0.00 0.05 0.04 0.00 0.03 0.02 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 7 1 0.09 0.06 0.00 0.17 0.12 0.00 -0.24 -0.18 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.04 0.00 0.14 -0.06 0.00 0.16 -0.07 0.00 13 1 0.41 0.30 0.00 -0.55 -0.41 0.00 -0.37 -0.27 0.00 14 1 0.08 -0.72 0.00 0.01 -0.05 0.00 0.07 -0.67 0.00 15 1 -0.41 0.18 0.00 -0.62 0.27 0.00 0.42 -0.18 0.00 37 38 39 A' A' A' Frequencies -- 3200.6418 3208.8117 3763.9865 Red. masses -- 1.0936 1.0929 1.0644 Frc consts -- 6.6007 6.6301 8.8847 IR Inten -- 4.2539 2.0944 98.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.08 0.03 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 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.73 0.56 0.00 -0.05 -0.04 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 0.00 -0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 1.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.04 0.00 0.88 -0.39 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 0.00 0.20 0.15 0.00 0.00 0.00 0.00 14 1 0.01 -0.12 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 15 1 0.32 -0.14 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 463.425101470.275731933.70083 X -0.12791 0.99179 0.00000 Y 0.99179 0.12791 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) 0.18690 0.05891 0.04479 Rotational constants (GHZ): 3.89435 1.22748 0.93331 Zero-point vibrational energy 302313.4 (Joules/Mol) 72.25463 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.99 226.34 311.31 551.78 595.21 (Kelvin) 624.14 714.63 836.84 912.05 920.51 1009.00 1045.67 1116.13 1183.07 1240.80 1381.25 1429.72 1451.08 1469.39 1505.20 1567.18 1602.07 1706.10 1713.09 1742.91 1921.30 1949.08 1968.98 2138.05 2199.29 2331.96 2361.48 2556.48 4554.78 4571.62 4585.02 4605.00 4616.76 5415.53 Zero-point correction= 0.115145 (Hartree/Particle) Thermal correction to Energy= 0.122293 Thermal correction to Enthalpy= 0.123237 Thermal correction to Gibbs Free Energy= 0.083022 Sum of electronic and zero-point Energies= -420.843758 Sum of electronic and thermal Energies= -420.836610 Sum of electronic and thermal Enthalpies= -420.835666 Sum of electronic and thermal Free Energies= -420.875881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.740 27.372 84.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.668 Vibrational 74.963 21.410 15.660 Vibration 1 0.597 1.973 4.397 Vibration 2 0.621 1.894 2.582 Vibration 3 0.645 1.816 1.989 Vibration 4 0.753 1.505 1.025 Vibration 5 0.777 1.441 0.914 Vibration 6 0.795 1.397 0.846 Vibration 7 0.852 1.257 0.666 Vibration 8 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.649261D-38 -38.187581 -87.930154 Total V=0 0.596167D+15 14.775368 34.021541 Vib (Bot) 0.298193D-51 -51.525502 -118.641854 Vib (Bot) 1 0.333799D+01 0.523485 1.205369 Vib (Bot) 2 0.128613D+01 0.109285 0.251639 Vib (Bot) 3 0.915569D+00 -0.038309 -0.088210 Vib (Bot) 4 0.470295D+00 -0.327630 -0.754395 Vib (Bot) 5 0.426483D+00 -0.370098 -0.852183 Vib (Bot) 6 0.400467D+00 -0.397434 -0.915125 Vib (Bot) 7 0.331866D+00 -0.479038 -1.103025 Vib (Bot) 8 0.261562D+00 -0.582425 -1.341084 Vib (V=0) 0.273808D+02 1.437446 3.309842 Vib (V=0) 1 0.387523D+01 0.588298 1.354605 Vib (V=0) 2 0.187990D+01 0.274136 0.631220 Vib (V=0) 3 0.154320D+01 0.188422 0.433858 Vib (V=0) 4 0.118642D+01 0.074240 0.170943 Vib (V=0) 5 0.115718D+01 0.063402 0.145988 Vib (V=0) 6 0.114060D+01 0.057135 0.131558 Vib (V=0) 7 0.110011D+01 0.041437 0.095412 Vib (V=0) 8 0.106428D+01 0.027057 0.062301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529897D+08 7.724191 17.785608 Rotational 0.410894D+06 5.613730 12.926092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026054 0.000000000 -0.000014047 2 6 0.000004358 0.000000000 0.000012632 3 6 0.000002837 0.000000000 -0.000018638 4 6 -0.000030693 0.000000000 -0.000011190 5 6 -0.000000599 0.000000000 0.000041622 6 6 -0.000015410 0.000000000 0.000028223 7 1 -0.000007472 0.000000000 -0.000002495 8 6 0.000024761 0.000000000 -0.000088576 9 8 -0.000022963 0.000000000 -0.000012378 10 1 0.000009518 0.000000000 0.000002787 11 8 -0.000005043 0.000000000 0.000069148 12 1 -0.000003297 0.000000000 0.000003976 13 1 0.000009043 0.000000000 -0.000002316 14 1 0.000006347 0.000000000 -0.000006707 15 1 0.000002558 0.000000000 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088576 RMS 0.000020849 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069724 RMS 0.000012154 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 --- 0.00367 0.01597 0.01696 0.01747 0.01849 Eigenvalues --- 0.02111 0.02353 0.02502 0.02720 0.02833 Eigenvalues --- 0.02858 0.06844 0.10898 0.11326 0.11733 Eigenvalues --- 0.12422 0.12657 0.15160 0.18615 0.19537 Eigenvalues --- 0.19729 0.20547 0.23897 0.25623 0.28356 Eigenvalues --- 0.34913 0.35523 0.35677 0.35801 0.36261 Eigenvalues --- 0.36927 0.39013 0.41256 0.42750 0.45770 Eigenvalues --- 0.46096 0.50627 0.51514 0.84467 Angle between quadratic step and forces= 38.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00000 0.00000 0.00001 0.00001 2.63211 R2 2.62181 -0.00004 0.00000 -0.00008 -0.00008 2.62173 R3 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R4 2.63029 -0.00001 0.00000 -0.00004 -0.00004 2.63025 R5 2.04789 -0.00001 0.00000 -0.00003 -0.00003 2.04787 R6 2.62498 -0.00002 0.00000 -0.00004 -0.00004 2.62494 R7 2.04708 0.00000 0.00000 -0.00001 -0.00001 2.04707 R8 2.64047 -0.00002 0.00000 -0.00006 -0.00006 2.64041 R9 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R10 2.63996 -0.00001 0.00000 0.00000 0.00000 2.63996 R11 2.80602 0.00002 0.00000 0.00010 0.00010 2.80611 R12 2.04513 0.00000 0.00000 0.00001 0.00001 2.04514 R13 2.56580 -0.00002 0.00000 -0.00003 -0.00003 2.56576 R14 2.28327 -0.00007 0.00000 -0.00010 -0.00010 2.28317 R15 1.83197 0.00001 0.00000 0.00001 0.00001 1.83198 A1 2.09407 0.00000 0.00000 0.00001 0.00001 2.09408 A2 2.09616 0.00000 0.00000 0.00002 0.00002 2.09618 A3 2.09295 0.00000 0.00000 -0.00003 -0.00003 2.09292 A4 2.09671 -0.00001 0.00000 -0.00004 -0.00004 2.09666 A5 2.09353 0.00000 0.00000 -0.00001 -0.00001 2.09352 A6 2.09295 0.00001 0.00000 0.00005 0.00005 2.09300 A7 2.09602 0.00000 0.00000 0.00002 0.00002 2.09604 A8 2.09557 0.00001 0.00000 0.00007 0.00007 2.09563 A9 2.09159 -0.00001 0.00000 -0.00009 -0.00009 2.09151 A10 2.09223 0.00001 0.00000 0.00003 0.00003 2.09226 A11 2.10174 -0.00001 0.00000 -0.00007 -0.00007 2.10167 A12 2.08921 0.00000 0.00000 0.00004 0.00004 2.08925 A13 2.09206 -0.00001 0.00000 -0.00006 -0.00006 2.09200 A14 2.13071 0.00002 0.00000 0.00012 0.00012 2.13083 A15 2.06042 -0.00001 0.00000 -0.00007 -0.00007 2.06035 A16 2.09528 0.00001 0.00000 0.00004 0.00004 2.09532 A17 2.11557 -0.00001 0.00000 -0.00008 -0.00008 2.11549 A18 2.07234 0.00000 0.00000 0.00004 0.00004 2.07238 A19 1.97657 -0.00001 0.00000 -0.00009 -0.00009 1.97648 A20 2.18146 0.00000 0.00000 0.00002 0.00002 2.18148 A21 2.12516 0.00001 0.00000 0.00007 0.00007 2.12523 A22 1.85365 0.00002 0.00000 0.00013 0.00013 1.85378 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.378929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2083 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9816 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.1011 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1324 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9503 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0933 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0672 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8395 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8761 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.4208 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.7032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8661 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0808 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0505 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2133 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7361 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.2491 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.9884 -DE/DX = 0.0 ! ! A21 A(9,8,11) 121.7625 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.2064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C7H6O2\ZDANOVSKAIA\19- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\1. 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001405,-0.00000436,0.,-0.00001263,-0.00000284,0.,0.00001864,0.00003069 ,0.,0.00001119,0.00000060,0.,-0.00004162,0.00001541,0.,-0.00002822,0.0 0000747,0.,0.00000249,-0.00002476,0.,0.00008858,0.00002296,0.,0.000012 38,-0.00000952,0.,-0.00000279,0.00000504,0.,-0.00006915,0.00000330,0., -0.00000398,-0.00000904,0.,0.00000232,-0.00000635,0.,0.00000671,-0.000 00256,0.,0.00000204\\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 41 minutes 25.4 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:21:48 2017.