Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385038/Gau-106375.inp" -scrdir="/scratch/webmo-1704971/385038/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 106376. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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=2,25=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; 1/18=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; ---------------------------------------- C8H8O2 3-hydroxyacetophenone conformer 4 ---------------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 H 12 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51567 B2 1.50173 B3 1.39507 B4 1.38831 B5 1.39551 B6 1.38942 B7 1.39908 B8 1.08125 B9 1.08326 B10 1.08552 B11 1.36752 B12 0.9639 B13 1.08184 B14 1.21502 B15 1.08777 B16 1.09298 B17 1.09298 A1 118.93011 A2 117.90205 A3 120.13731 A4 120.09654 A5 119.75068 A6 119.76903 A7 120.76337 A8 120.03059 A9 120.02522 A10 122.42179 A11 109.88622 A12 120.26905 A13 120.42957 A14 108.65535 A15 110.92955 A16 110.92955 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 -180. D11 180. D12 -180. D13 180. D14 -59.65403 D15 59.65403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,16) 1.0878 estimate D2E/DX2 ! ! R3 R(1,17) 1.093 estimate D2E/DX2 ! ! R4 R(1,18) 1.093 estimate D2E/DX2 ! ! R5 R(2,3) 1.5017 estimate D2E/DX2 ! ! R6 R(2,15) 1.215 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,8) 1.3991 estimate D2E/DX2 ! ! R9 R(4,5) 1.3883 estimate D2E/DX2 ! ! R10 R(4,14) 1.0818 estimate D2E/DX2 ! ! R11 R(5,6) 1.3955 estimate D2E/DX2 ! ! R12 R(5,12) 1.3675 estimate D2E/DX2 ! ! R13 R(6,7) 1.3894 estimate D2E/DX2 ! ! R14 R(6,11) 1.0855 estimate D2E/DX2 ! ! R15 R(7,8) 1.3891 estimate D2E/DX2 ! ! R16 R(7,10) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.0812 estimate D2E/DX2 ! ! R18 R(12,13) 0.9639 estimate D2E/DX2 ! ! A1 A(2,1,16) 108.6553 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.9296 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.9296 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4405 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4405 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.4237 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9301 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.4296 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.6403 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.9021 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.3289 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.769 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1373 estimate D2E/DX2 ! ! A14 A(3,4,14) 119.5936 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.2691 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0965 estimate D2E/DX2 ! ! A17 A(4,5,12) 117.4817 estimate D2E/DX2 ! ! A18 A(6,5,12) 122.4218 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7507 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0252 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2241 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.4909 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.4785 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0306 estimate D2E/DX2 ! ! A25 A(3,8,7) 119.7555 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.7634 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.4811 estimate D2E/DX2 ! ! A28 A(5,12,13) 109.8862 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -59.654 estimate D2E/DX2 ! ! D4 D(17,1,2,15) 120.346 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 59.654 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -120.346 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(15,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,14) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,14) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(14,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,12,13) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,12,13) 180.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 108. 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 1.515671 3 6 0 1.314333 0.000000 2.242123 4 6 0 2.482109 0.000000 1.478888 5 6 0 3.722437 0.000000 2.102568 6 6 0 3.805240 0.000000 3.495617 7 6 0 2.641988 0.000000 4.255448 8 6 0 1.397278 0.000000 3.638740 9 1 0 0.502599 0.000000 4.245901 10 1 0 2.711401 0.000000 5.336486 11 1 0 4.775665 0.000000 3.982068 12 8 0 4.831254 0.000000 1.302173 13 1 0 4.566582 0.000000 0.375321 14 1 0 2.414666 0.000000 0.399156 15 8 0 -1.047654 0.000000 2.131053 16 1 0 -1.030618 0.000000 -0.347950 17 1 0 0.515761 0.880995 -0.390433 18 1 0 0.515761 -0.880995 -0.390433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.598959 1.501733 0.000000 4 C 2.889286 2.482381 1.395073 0.000000 5 C 4.275199 3.768420 2.412145 1.388305 0.000000 6 C 5.167126 4.289527 2.788525 2.412027 1.395508 7 C 5.008886 3.806110 2.411668 2.781159 2.408788 8 C 3.897796 2.541615 1.399078 2.416986 2.786789 9 H 4.275544 2.776105 2.161952 3.402179 3.867975 10 H 5.985798 4.685117 3.395126 3.864407 3.388277 11 H 6.218025 5.374950 3.874045 3.395042 2.154486 12 O 5.003666 4.835969 3.640363 2.355783 1.367519 13 H 4.581979 4.706811 3.749943 2.358577 1.922488 14 H 2.447435 2.660304 2.146453 1.081836 2.147528 15 O 2.374651 1.215020 2.364596 3.589505 4.770176 16 H 1.087770 2.129615 3.493891 3.959367 5.347577 17 H 1.092977 2.162266 2.888637 2.852549 4.156198 18 H 1.092977 2.162266 2.888637 2.852549 4.156198 6 7 8 9 10 6 C 0.000000 7 C 1.389424 0.000000 8 C 2.412212 1.389112 0.000000 9 H 3.386793 2.139410 1.081246 0.000000 10 H 2.141328 1.083265 2.146919 2.463368 0.000000 11 H 1.085522 2.151119 3.395787 4.281203 2.468934 12 O 2.421549 3.676237 4.153522 5.234767 4.557353 13 H 3.211835 4.331217 4.549109 5.612249 5.296683 14 H 3.394373 3.862986 3.395583 4.295747 4.946239 15 O 5.041093 4.257524 2.872423 2.622187 4.940171 16 H 6.177260 5.888914 4.667803 4.842956 6.805551 17 H 5.167032 5.184709 4.217519 4.719313 6.196337 18 H 5.167032 5.184709 4.217519 4.719313 6.196337 11 12 13 14 15 11 H 0.000000 12 O 2.680471 0.000000 13 H 3.612802 0.963901 0.000000 14 H 4.290871 2.579794 2.152048 0.000000 15 O 6.110425 5.937053 5.882366 3.871321 0.000000 16 H 7.243064 6.089701 5.643737 3.525359 2.479062 17 H 6.167795 4.718533 4.215648 2.237285 3.094884 18 H 6.167795 4.718533 4.215648 2.237285 3.094884 16 17 18 16 H 0.000000 17 H 1.780237 0.000000 18 H 1.780237 1.761990 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452980 1.464352 0.000000 2 6 0 0.965583 1.755741 0.000000 3 6 0 0.000000 0.605588 0.000000 4 6 0 0.524491 -0.687137 0.000000 5 6 0 -0.326010 -1.784424 0.000000 6 6 0 -1.708991 -1.597868 0.000000 7 6 0 -2.231011 -0.310236 0.000000 8 6 0 -1.386511 0.792692 0.000000 9 1 0 -1.810341 1.787409 0.000000 10 1 0 -3.305228 -0.170523 0.000000 11 1 0 -2.372933 -2.456668 0.000000 12 8 0 0.246283 -3.026435 0.000000 13 1 0 1.206729 -2.944888 0.000000 14 1 0 1.597047 -0.828532 0.000000 15 8 0 0.563093 2.902160 0.000000 16 1 0 2.992577 2.408851 0.000000 17 1 0 2.736974 0.883151 0.880995 18 1 0 2.736974 0.883151 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4541072 0.9816280 0.7042229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.3108943931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 1.84D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -460.256823419 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17023 -19.11640 -10.26890 -10.25374 -10.19748 Alpha occ. eigenvalues -- -10.19219 -10.19178 -10.19117 -10.18370 -10.18206 Alpha occ. eigenvalues -- -1.08173 -1.05049 -0.87602 -0.79140 -0.75959 Alpha occ. eigenvalues -- -0.74462 -0.65400 -0.63609 -0.58016 -0.53344 Alpha occ. eigenvalues -- -0.52235 -0.49262 -0.47212 -0.45788 -0.45572 Alpha occ. eigenvalues -- -0.43539 -0.42948 -0.40915 -0.40182 -0.38058 Alpha occ. eigenvalues -- -0.37804 -0.36882 -0.34979 -0.27773 -0.26210 Alpha occ. eigenvalues -- -0.24592 Alpha virt. eigenvalues -- -0.07146 -0.02261 -0.01840 0.00960 0.01346 Alpha virt. eigenvalues -- 0.02372 0.03442 0.03695 0.04308 0.05099 Alpha virt. eigenvalues -- 0.06114 0.06522 0.06600 0.08372 0.08479 Alpha virt. eigenvalues -- 0.09496 0.09863 0.10619 0.11158 0.12433 Alpha virt. eigenvalues -- 0.13238 0.13455 0.13953 0.14247 0.14686 Alpha virt. eigenvalues -- 0.16141 0.16282 0.17141 0.17171 0.17899 Alpha virt. eigenvalues -- 0.18463 0.19286 0.19616 0.20429 0.20682 Alpha virt. eigenvalues -- 0.21170 0.22234 0.22665 0.23139 0.23599 Alpha virt. eigenvalues -- 0.24235 0.24771 0.25367 0.26954 0.27167 Alpha virt. eigenvalues -- 0.27570 0.28787 0.29248 0.29851 0.30196 Alpha virt. eigenvalues -- 0.30824 0.32336 0.32959 0.34528 0.35394 Alpha virt. eigenvalues -- 0.36120 0.37680 0.40916 0.41099 0.41718 Alpha virt. eigenvalues -- 0.44633 0.47534 0.47718 0.47950 0.50485 Alpha virt. eigenvalues -- 0.51629 0.51848 0.52336 0.52562 0.53534 Alpha virt. eigenvalues -- 0.54652 0.54672 0.55442 0.56110 0.58836 Alpha virt. eigenvalues -- 0.59429 0.60012 0.60370 0.61561 0.62518 Alpha virt. eigenvalues -- 0.64039 0.64755 0.65447 0.67323 0.67576 Alpha virt. eigenvalues -- 0.68042 0.69928 0.71007 0.72865 0.72997 Alpha virt. eigenvalues -- 0.74188 0.75408 0.77090 0.77437 0.78419 Alpha virt. eigenvalues -- 0.80078 0.80882 0.80900 0.82092 0.82975 Alpha virt. eigenvalues -- 0.84865 0.86264 0.87166 0.88623 0.90435 Alpha virt. eigenvalues -- 0.95923 0.98414 0.98997 1.00725 1.03163 Alpha virt. eigenvalues -- 1.05057 1.06755 1.06926 1.07441 1.11139 Alpha virt. eigenvalues -- 1.11190 1.13355 1.13883 1.14508 1.15616 Alpha virt. eigenvalues -- 1.17399 1.17411 1.19492 1.20327 1.21004 Alpha virt. eigenvalues -- 1.22800 1.28087 1.28697 1.29783 1.31432 Alpha virt. eigenvalues -- 1.32764 1.32854 1.33695 1.35613 1.36459 Alpha virt. eigenvalues -- 1.36925 1.39327 1.43831 1.48395 1.49795 Alpha virt. eigenvalues -- 1.52345 1.53990 1.57729 1.60957 1.62280 Alpha virt. eigenvalues -- 1.63786 1.63865 1.67535 1.68861 1.71274 Alpha virt. eigenvalues -- 1.73190 1.75970 1.78101 1.78564 1.80870 Alpha virt. eigenvalues -- 1.84121 1.86886 1.92727 1.93000 1.97091 Alpha virt. eigenvalues -- 1.99162 2.00156 2.03149 2.09530 2.14919 Alpha virt. eigenvalues -- 2.17662 2.17671 2.23699 2.24719 2.27578 Alpha virt. eigenvalues -- 2.32470 2.35163 2.37063 2.37237 2.41315 Alpha virt. eigenvalues -- 2.48990 2.55022 2.59097 2.61149 2.61547 Alpha virt. eigenvalues -- 2.63990 2.64526 2.66733 2.69293 2.71603 Alpha virt. eigenvalues -- 2.75300 2.75617 2.76923 2.79937 2.83154 Alpha virt. eigenvalues -- 2.83495 2.84752 2.86090 2.87558 2.92638 Alpha virt. eigenvalues -- 2.99374 3.01265 3.05527 3.05895 3.09418 Alpha virt. eigenvalues -- 3.10208 3.11154 3.13069 3.17726 3.19543 Alpha virt. eigenvalues -- 3.20862 3.27489 3.28023 3.29419 3.29465 Alpha virt. eigenvalues -- 3.31535 3.35352 3.36241 3.37743 3.38070 Alpha virt. eigenvalues -- 3.42689 3.42823 3.44625 3.46652 3.47596 Alpha virt. eigenvalues -- 3.49399 3.53692 3.53737 3.55797 3.56358 Alpha virt. eigenvalues -- 3.58776 3.59469 3.61360 3.62536 3.64829 Alpha virt. eigenvalues -- 3.66038 3.68467 3.69658 3.74239 3.77775 Alpha virt. eigenvalues -- 3.78323 3.78908 3.85121 3.88078 3.91081 Alpha virt. eigenvalues -- 3.93757 3.96054 3.99531 4.03675 4.10122 Alpha virt. eigenvalues -- 4.12395 4.16556 4.18827 4.29755 4.36230 Alpha virt. eigenvalues -- 4.45718 4.57666 4.64764 4.80047 4.90018 Alpha virt. eigenvalues -- 4.99729 5.07830 5.27288 5.38997 5.54443 Alpha virt. eigenvalues -- 5.96398 6.05588 6.81327 6.82650 6.87069 Alpha virt. eigenvalues -- 6.93405 7.01108 7.05104 7.25188 7.28266 Alpha virt. eigenvalues -- 7.29428 7.32704 23.67019 23.93695 24.00334 Alpha virt. eigenvalues -- 24.01748 24.07658 24.13455 24.16779 24.20654 Alpha virt. eigenvalues -- 49.98064 50.04849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584760 -0.228183 0.120861 -0.162142 -0.028625 0.014361 2 C -0.228183 6.400021 -1.435967 1.194355 0.246897 0.029949 3 C 0.120861 -1.435967 7.779518 -1.247365 -0.378551 -0.436829 4 C -0.162142 1.194355 -1.247365 8.153518 -0.250348 0.558801 5 C -0.028625 0.246897 -0.378551 -0.250348 7.471202 -0.971623 6 C 0.014361 0.029949 -0.436829 0.558801 -0.971623 6.152876 7 C -0.009582 0.026188 0.076560 -0.375628 0.659895 -0.135097 8 C -0.012874 -0.688798 0.668997 -1.185774 -0.829495 0.375482 9 H 0.004463 0.002014 -0.086243 0.018712 -0.013337 0.035723 10 H 0.000077 0.001811 0.028592 -0.009429 0.019732 -0.069103 11 H -0.000025 0.001024 -0.009156 0.009824 -0.081478 0.469445 12 O 0.002724 0.002427 0.054112 -0.184596 0.479879 -0.273385 13 H 0.001983 -0.003113 0.004383 0.047962 -0.157226 0.089914 14 H -0.017374 0.026177 -0.041187 0.381145 -0.034507 0.001071 15 O -0.009209 0.243468 -0.048331 -0.184364 0.000351 -0.009512 16 H 0.439062 -0.050844 0.002541 -0.011753 -0.002720 -0.000475 17 H 0.384135 -0.020550 -0.022564 0.006619 0.013602 0.001012 18 H 0.384135 -0.020550 -0.022564 0.006619 0.013602 0.001012 7 8 9 10 11 12 1 C -0.009582 -0.012874 0.004463 0.000077 -0.000025 0.002724 2 C 0.026188 -0.688798 0.002014 0.001811 0.001024 0.002427 3 C 0.076560 0.668997 -0.086243 0.028592 -0.009156 0.054112 4 C -0.375628 -1.185774 0.018712 -0.009429 0.009824 -0.184596 5 C 0.659895 -0.829495 -0.013337 0.019732 -0.081478 0.479879 6 C -0.135097 0.375482 0.035723 -0.069103 0.469445 -0.273385 7 C 5.614432 0.035807 -0.106877 0.443941 -0.062167 0.000327 8 C 0.035807 7.097013 0.485860 -0.077568 0.014774 -0.005552 9 H -0.106877 0.485860 0.538241 -0.005211 -0.000362 0.000197 10 H 0.443941 -0.077568 -0.005211 0.579687 -0.006058 -0.000411 11 H -0.062167 0.014774 -0.000362 -0.006058 0.563215 0.001064 12 O 0.000327 -0.005552 0.000197 -0.000411 0.001064 8.109206 13 H -0.005470 0.009957 -0.000012 0.000042 -0.000286 0.266235 14 H 0.003456 0.003603 -0.000394 0.000106 -0.000372 -0.011472 15 O 0.030895 0.147469 0.007039 0.000175 0.000003 -0.000020 16 H 0.001416 0.002226 -0.000022 -0.000000 -0.000000 0.000004 17 H -0.000111 0.001573 0.000011 -0.000001 0.000000 0.000079 18 H -0.000111 0.001573 0.000011 -0.000001 0.000000 0.000079 13 14 15 16 17 18 1 C 0.001983 -0.017374 -0.009209 0.439062 0.384135 0.384135 2 C -0.003113 0.026177 0.243468 -0.050844 -0.020550 -0.020550 3 C 0.004383 -0.041187 -0.048331 0.002541 -0.022564 -0.022564 4 C 0.047962 0.381145 -0.184364 -0.011753 0.006619 0.006619 5 C -0.157226 -0.034507 0.000351 -0.002720 0.013602 0.013602 6 C 0.089914 0.001071 -0.009512 -0.000475 0.001012 0.001012 7 C -0.005470 0.003456 0.030895 0.001416 -0.000111 -0.000111 8 C 0.009957 0.003603 0.147469 0.002226 0.001573 0.001573 9 H -0.000012 -0.000394 0.007039 -0.000022 0.000011 0.000011 10 H 0.000042 0.000106 0.000175 -0.000000 -0.000001 -0.000001 11 H -0.000286 -0.000372 0.000003 -0.000000 0.000000 0.000000 12 O 0.266235 -0.011472 -0.000020 0.000004 0.000079 0.000079 13 H 0.455285 0.014618 -0.000025 0.000005 -0.000051 -0.000051 14 H 0.014618 0.600782 0.000201 0.000132 -0.001264 -0.001264 15 O -0.000025 0.000201 8.268876 0.005123 0.002193 0.002193 16 H 0.000005 0.000132 0.005123 0.503600 -0.020697 -0.020697 17 H -0.000051 -0.001264 0.002193 -0.020697 0.553034 -0.036230 18 H -0.000051 -0.001264 0.002193 -0.020697 -0.036230 0.553034 Mulliken charges: 1 1 C -0.468548 2 C 0.273672 3 C 0.993192 4 C -0.766156 5 C -0.157250 6 C 0.166380 7 C -0.197874 8 C -0.044273 9 H 0.120187 10 H 0.093619 11 H 0.100555 12 O -0.440896 13 H 0.275851 14 H 0.076545 15 O -0.456526 16 H 0.153101 17 H 0.139211 18 H 0.139211 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037025 2 C 0.273672 3 C 0.993192 4 C -0.689611 5 C -0.157250 6 C 0.266935 7 C -0.104255 8 C 0.075914 12 O -0.165046 15 O -0.456526 Electronic spatial extent (au): = 1551.4577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5173 Y= -2.5021 Z= 0.0000 Tot= 2.9262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8997 YY= -71.6665 ZZ= -61.0324 XY= -3.0728 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9664 YY= -11.8003 ZZ= -1.1662 XY= -3.0728 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6526 YYY= -28.1526 ZZZ= -0.0000 XYY= 5.7186 XXY= -7.4248 XXZ= 0.0000 XZZ= 6.6160 YZZ= 2.2430 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.9942 YYYY= -1347.2295 ZZZZ= -73.7330 XXXY= -150.7637 XXXZ= 0.0000 YYYX= -204.4590 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -273.9736 XXZZ= -154.3535 YYZZ= -209.4306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -54.7733 N-N= 4.873108943931D+02 E-N=-2.048565534220D+03 KE= 4.584448255460D+02 Symmetry A' KE= 4.416269522977D+02 Symmetry A" KE= 1.681787324832D+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 -0.000744615 -0.000000000 -0.000999985 2 6 -0.002486414 -0.000000000 0.009555730 3 6 -0.000964870 0.000000000 -0.008273774 4 6 -0.005531081 0.000000000 0.011891154 5 6 -0.005772710 -0.000000000 -0.012822315 6 6 0.010796283 0.000000000 -0.003214390 7 6 -0.002506707 0.000000000 -0.005189383 8 6 -0.001898021 0.000000000 0.001740609 9 1 -0.002543952 -0.000000000 -0.003059636 10 1 0.000122147 -0.000000000 -0.000319829 11 1 -0.000532314 -0.000000000 -0.002361416 12 8 0.012194980 -0.000000000 0.011493012 13 1 -0.000623311 -0.000000000 0.001891587 14 1 0.002882892 -0.000000000 0.000030577 15 8 -0.000851221 -0.000000000 0.000099344 16 1 0.000125141 -0.000000000 0.000250863 17 1 -0.000833113 0.000184126 -0.000356074 18 1 -0.000833113 -0.000184126 -0.000356074 ------------------------------------------------------------------- Cartesian Forces: Max 0.012822315 RMS 0.004351072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022754604 RMS 0.004892675 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00559 0.00633 0.00743 0.01705 0.02121 Eigenvalues --- 0.02134 0.02165 0.02175 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07197 0.07365 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23478 Eigenvalues --- 0.23492 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30787 0.32196 0.34471 0.34471 0.35072 Eigenvalues --- 0.35335 0.35603 0.35773 0.35844 0.42297 Eigenvalues --- 0.42823 0.46060 0.46682 0.47228 0.47549 Eigenvalues --- 0.51456 0.54643 0.97624 RFO step: Lambda=-7.45921983D-03 EMin= 5.58647898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09708926 RMS(Int)= 0.00222867 Iteration 2 RMS(Cart)= 0.00339696 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 ClnCor: largest displacement from symmetrization is 1.78D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 0.00146 0.00000 0.00464 0.00464 2.86884 R2 2.05559 -0.00020 0.00000 -0.00056 -0.00056 2.05503 R3 2.06543 -0.00012 0.00000 -0.00033 -0.00033 2.06509 R4 2.06543 -0.00012 0.00000 -0.00033 -0.00033 2.06509 R5 2.83786 0.00096 0.00000 0.00291 0.00291 2.84077 R6 2.29605 0.00078 0.00000 0.00080 0.00080 2.29685 R7 2.63631 0.00561 0.00000 0.01241 0.01240 2.64871 R8 2.64387 -0.00484 0.00000 -0.01046 -0.01046 2.63342 R9 2.62352 0.00789 0.00000 0.01688 0.01687 2.64039 R10 2.04437 -0.00021 0.00000 -0.00058 -0.00058 2.04380 R11 2.63713 -0.00734 0.00000 -0.01552 -0.01552 2.62161 R12 2.58424 0.00155 0.00000 0.00297 0.00297 2.58720 R13 2.62563 0.00184 0.00000 0.00331 0.00332 2.62895 R14 2.05134 -0.00153 0.00000 -0.00425 -0.00425 2.04709 R15 2.62504 -0.00038 0.00000 -0.00135 -0.00134 2.62370 R16 2.04707 -0.00031 0.00000 -0.00086 -0.00086 2.04622 R17 2.04326 0.00039 0.00000 0.00106 0.00106 2.04432 R18 1.82151 -0.00165 0.00000 -0.00298 -0.00298 1.81853 A1 1.89639 -0.00082 0.00000 -0.00740 -0.00740 1.88900 A2 1.93609 0.00075 0.00000 0.00571 0.00568 1.94177 A3 1.93609 0.00075 0.00000 0.00571 0.00568 1.94177 A4 1.91010 -0.00040 0.00000 -0.00480 -0.00479 1.90530 A5 1.91010 -0.00040 0.00000 -0.00480 -0.00479 1.90530 A6 1.87490 0.00013 0.00000 0.00546 0.00540 1.88030 A7 2.07572 0.00565 0.00000 0.02195 0.02195 2.09767 A8 2.10189 -0.00322 0.00000 -0.01252 -0.01252 2.08938 A9 2.10557 -0.00243 0.00000 -0.00943 -0.00943 2.09614 A10 2.05778 0.01995 0.00000 0.07727 0.07727 2.13505 A11 2.13504 -0.01619 0.00000 -0.06313 -0.06313 2.07192 A12 2.09036 -0.00376 0.00000 -0.01414 -0.01415 2.07622 A13 2.09679 0.00254 0.00000 0.01304 0.01302 2.10981 A14 2.08730 0.00167 0.00000 0.01103 0.01104 2.09835 A15 2.09909 -0.00421 0.00000 -0.02407 -0.02406 2.07503 A16 2.09608 -0.00200 0.00000 -0.00698 -0.00699 2.08909 A17 2.05044 0.02275 0.00000 0.08799 0.08800 2.13844 A18 2.13666 -0.02076 0.00000 -0.08101 -0.08100 2.05566 A19 2.09004 -0.00124 0.00000 -0.00692 -0.00691 2.08313 A20 2.09484 -0.00130 0.00000 -0.00801 -0.00801 2.08682 A21 2.09831 0.00254 0.00000 0.01493 0.01492 2.11323 A22 2.10296 0.00403 0.00000 0.01491 0.01493 2.11790 A23 2.08529 -0.00216 0.00000 -0.00832 -0.00833 2.07696 A24 2.09493 -0.00187 0.00000 -0.00659 -0.00660 2.08833 A25 2.09013 0.00043 0.00000 0.00009 0.00010 2.09023 A26 2.10772 -0.00426 0.00000 -0.02421 -0.02421 2.08350 A27 2.08534 0.00383 0.00000 0.02412 0.02411 2.10945 A28 1.91788 -0.00204 0.00000 -0.01217 -0.01217 1.90571 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04116 -0.00057 0.00000 -0.00715 -0.00718 -1.04834 D4 2.10043 -0.00057 0.00000 -0.00715 -0.00718 2.09325 D5 1.04116 0.00057 0.00000 0.00715 0.00718 1.04834 D6 -2.10043 0.00057 0.00000 0.00715 0.00718 -2.09325 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022755 0.000450 NO RMS Force 0.004893 0.000300 NO Maximum Displacement 0.412999 0.001800 NO RMS Displacement 0.097540 0.001200 NO Predicted change in Energy=-3.839307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111625 0.000000 0.005603 2 6 0 -0.008643 0.000000 1.520231 3 6 0 1.339043 0.000000 2.186241 4 6 0 2.535758 0.000000 1.456548 5 6 0 3.772358 0.000000 2.106997 6 6 0 3.819600 0.000000 3.493488 7 6 0 2.630970 0.000000 4.216359 8 6 0 1.397740 0.000000 3.578548 9 1 0 0.478222 0.000000 4.148452 10 1 0 2.674523 0.000000 5.298294 11 1 0 4.779470 0.000000 3.995610 12 8 0 4.961212 0.000000 1.428005 13 1 0 4.785131 0.000000 0.481924 14 1 0 2.514124 0.000000 0.375233 15 8 0 -1.020985 0.000000 2.192883 16 1 0 -1.165210 0.000000 -0.263772 17 1 0 0.368556 0.882596 -0.424123 18 1 0 0.368556 -0.882596 -0.424123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518125 0.000000 3 C 2.619087 1.503272 0.000000 4 C 3.018920 2.545198 1.401635 0.000000 5 C 4.416014 3.826259 2.434605 1.397234 0.000000 6 C 5.255460 4.306876 2.803936 2.407773 1.387296 7 C 5.025166 3.773151 2.406337 2.761453 2.398369 8 C 3.878675 2.492906 1.393544 2.407898 2.793613 9 H 4.184629 2.672936 2.142729 3.388187 3.875419 10 H 5.981237 4.633912 3.386500 3.844252 3.374851 11 H 6.312128 5.390132 3.887204 3.388374 2.140359 12 O 5.268482 4.970710 3.700680 2.425622 1.369089 13 H 4.919868 4.904931 3.844506 2.451442 1.914829 14 H 2.651638 2.770446 2.158834 1.081531 2.140597 15 O 2.368782 1.215442 2.360037 3.632164 4.794112 16 H 1.087476 2.126103 3.503405 4.081258 5.477236 17 H 1.092801 2.168355 2.921441 3.002109 4.332598 18 H 1.092801 2.168355 2.921441 3.002109 4.332598 6 7 8 9 10 6 C 0.000000 7 C 1.391180 0.000000 8 C 2.423353 1.388402 0.000000 9 H 3.404965 2.153819 1.081806 0.000000 10 H 2.137412 1.082811 2.141892 2.479088 0.000000 11 H 1.083272 2.159810 3.407351 4.303963 2.475437 12 O 2.359978 3.633861 4.162111 5.243857 4.495341 13 H 3.162557 4.311196 4.589499 5.656227 5.258525 14 H 3.380499 3.842903 3.392276 4.287433 4.925673 15 O 5.012268 4.175073 2.787525 2.464117 4.827045 16 H 6.242221 5.872185 4.618672 4.708354 6.758708 17 H 5.294936 5.237515 4.226058 4.658266 6.232376 18 H 5.294936 5.237515 4.226058 4.658266 6.232376 11 12 13 14 15 11 H 0.000000 12 O 2.574030 0.000000 13 H 3.513691 0.962327 0.000000 14 H 4.270705 2.663938 2.273512 0.000000 15 O 6.074134 6.030897 6.052964 3.975028 0.000000 16 H 7.313108 6.355718 5.996885 3.734411 2.460885 17 H 6.306280 5.030093 4.594130 2.453855 3.091686 18 H 6.306280 5.030093 4.594130 2.453855 3.091686 16 17 18 16 H 0.000000 17 H 1.776830 0.000000 18 H 1.776830 1.765192 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304118 1.833347 0.000000 2 6 0 0.786418 1.869252 0.000000 3 6 0 0.000000 0.588092 0.000000 4 6 0 0.617243 -0.670317 0.000000 5 6 0 -0.143524 -1.842279 0.000000 6 6 0 -1.528529 -1.762580 0.000000 7 6 0 -2.139717 -0.512847 0.000000 8 6 0 -1.391843 0.656916 0.000000 9 1 0 -1.875305 1.624680 0.000000 10 1 0 -3.221104 -0.457314 0.000000 11 1 0 -2.116294 -2.672530 0.000000 12 8 0 0.423948 -3.088224 0.000000 13 1 0 1.382163 -2.999365 0.000000 14 1 0 1.696007 -0.747619 0.000000 15 8 0 0.209123 2.938845 0.000000 16 1 0 2.668677 2.857896 0.000000 17 1 0 2.688149 1.315893 0.882596 18 1 0 2.688149 1.315893 -0.882596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5630554 0.9412227 0.6913748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.7928401235 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.07D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385038/Gau-106376.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998768 -0.000000 -0.000000 -0.049628 Ang= -5.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -460.260078872 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0040 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 0.001263799 0.000000000 0.000846064 2 6 -0.000804132 0.000000000 0.001025635 3 6 0.002907868 -0.000000000 -0.004287327 4 6 0.000628593 0.000000000 0.001484606 5 6 -0.004734879 0.000000000 -0.003739972 6 6 -0.000925553 0.000000000 0.003943536 7 6 0.000543686 -0.000000000 0.000710692 8 6 0.000911807 0.000000000 0.003501087 9 1 -0.000241569 -0.000000000 -0.001036476 10 1 -0.000076469 0.000000000 0.000499530 11 1 -0.000054935 -0.000000000 -0.000620911 12 8 -0.001537116 -0.000000000 0.001345223 13 1 0.000930712 0.000000000 -0.001956173 14 1 -0.000164859 0.000000000 -0.002269906 15 8 0.000221261 0.000000000 0.000328034 16 1 -0.000147005 -0.000000000 -0.000053411 17 1 0.000639396 0.000092162 0.000139884 18 1 0.000639396 -0.000092162 0.000139884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734879 RMS 0.001472137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005012008 RMS 0.001369664 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-3.84D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1409D-01 Trust test= 8.48D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00633 0.00743 0.01700 0.02121 Eigenvalues --- 0.02135 0.02166 0.02178 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07144 0.07409 Eigenvalues --- 0.15515 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.21647 0.22456 Eigenvalues --- 0.23476 0.23960 0.25000 0.25000 0.28599 Eigenvalues --- 0.30912 0.32660 0.34471 0.34479 0.35073 Eigenvalues --- 0.35325 0.35608 0.35840 0.35980 0.42396 Eigenvalues --- 0.43245 0.46635 0.46684 0.47356 0.50369 Eigenvalues --- 0.51499 0.54917 0.97624 RFO step: Lambda=-3.59020703D-04 EMin= 5.58647898D-03 Quartic linear search produced a step of -0.09876. Iteration 1 RMS(Cart)= 0.01589564 RMS(Int)= 0.00007121 Iteration 2 RMS(Cart)= 0.00010053 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 ClnCor: largest displacement from symmetrization is 4.33D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86884 -0.00123 -0.00046 -0.00294 -0.00339 2.86545 R2 2.05503 0.00016 0.00005 0.00032 0.00037 2.05541 R3 2.06509 0.00030 0.00003 0.00074 0.00077 2.06586 R4 2.06509 0.00030 0.00003 0.00074 0.00077 2.06586 R5 2.84077 -0.00270 -0.00029 -0.00713 -0.00742 2.83335 R6 2.29685 -0.00000 -0.00008 0.00011 0.00004 2.29689 R7 2.64871 -0.00320 -0.00122 -0.00466 -0.00589 2.64282 R8 2.63342 0.00284 0.00103 0.00407 0.00510 2.63852 R9 2.64039 -0.00437 -0.00167 -0.00605 -0.00772 2.63267 R10 2.04380 0.00227 0.00006 0.00564 0.00569 2.04949 R11 2.62161 0.00415 0.00153 0.00582 0.00735 2.62896 R12 2.58720 -0.00022 -0.00029 0.00004 -0.00025 2.58695 R13 2.62895 -0.00085 -0.00033 -0.00090 -0.00123 2.62772 R14 2.04709 -0.00034 0.00042 -0.00147 -0.00105 2.04604 R15 2.62370 -0.00073 0.00013 -0.00135 -0.00121 2.62249 R16 2.04622 0.00050 0.00008 0.00113 0.00122 2.04743 R17 2.04432 -0.00034 -0.00010 -0.00070 -0.00081 2.04351 R18 1.81853 0.00175 0.00029 0.00246 0.00275 1.82128 A1 1.88900 0.00037 0.00073 0.00264 0.00337 1.89237 A2 1.94177 -0.00049 -0.00056 -0.00279 -0.00336 1.93841 A3 1.94177 -0.00049 -0.00056 -0.00279 -0.00336 1.93841 A4 1.90530 0.00033 0.00047 0.00271 0.00318 1.90848 A5 1.90530 0.00033 0.00047 0.00271 0.00318 1.90848 A6 1.88030 -0.00001 -0.00053 -0.00228 -0.00283 1.87746 A7 2.09767 -0.00501 -0.00217 -0.01490 -0.01707 2.08060 A8 2.08938 0.00296 0.00124 0.00886 0.01010 2.09948 A9 2.09614 0.00205 0.00093 0.00603 0.00697 2.10310 A10 2.13505 -0.00281 -0.00763 0.00103 -0.00660 2.12845 A11 2.07192 0.00035 0.00623 -0.00766 -0.00142 2.07049 A12 2.07622 0.00246 0.00140 0.00663 0.00802 2.08424 A13 2.10981 -0.00208 -0.00129 -0.00738 -0.00867 2.10114 A14 2.09835 0.00092 -0.00109 0.00548 0.00439 2.10273 A15 2.07503 0.00116 0.00238 0.00190 0.00428 2.07931 A16 2.08909 0.00151 0.00069 0.00429 0.00498 2.09406 A17 2.13844 -0.00067 -0.00869 0.01024 0.00155 2.14000 A18 2.05566 -0.00084 0.00800 -0.01453 -0.00653 2.04913 A19 2.08313 0.00055 0.00068 0.00215 0.00283 2.08596 A20 2.08682 -0.00081 0.00079 -0.00571 -0.00492 2.08191 A21 2.11323 0.00026 -0.00147 0.00356 0.00208 2.11531 A22 2.11790 -0.00232 -0.00147 -0.00600 -0.00748 2.11042 A23 2.07696 0.00126 0.00082 0.00343 0.00426 2.08122 A24 2.08833 0.00106 0.00065 0.00257 0.00322 2.09155 A25 2.09023 -0.00012 -0.00001 0.00032 0.00031 2.09054 A26 2.08350 -0.00097 0.00239 -0.00936 -0.00697 2.07654 A27 2.10945 0.00109 -0.00238 0.00904 0.00665 2.11610 A28 1.90571 0.00231 0.00120 0.01129 0.01250 1.91820 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04834 0.00034 0.00071 0.00333 0.00404 -1.04430 D4 2.09325 0.00034 0.00071 0.00333 0.00404 2.09729 D5 1.04834 -0.00034 -0.00071 -0.00333 -0.00404 1.04430 D6 -2.09325 -0.00034 -0.00071 -0.00333 -0.00404 -2.09729 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005012 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.056424 0.001800 NO RMS Displacement 0.015933 0.001200 NO Predicted change in Energy=-2.178361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092442 0.000000 0.014564 2 6 0 -0.011212 0.000000 1.528716 3 6 0 1.334794 0.000000 2.189253 4 6 0 2.521971 0.000000 1.450020 5 6 0 3.755413 0.000000 2.097696 6 6 0 3.810691 0.000000 3.487784 7 6 0 2.628814 0.000000 4.220411 8 6 0 1.395491 0.000000 3.584177 9 1 0 0.473153 0.000000 4.148688 10 1 0 2.677004 0.000000 5.302794 11 1 0 4.775336 0.000000 3.979449 12 8 0 4.944725 0.000000 1.419777 13 1 0 4.781036 0.000000 0.469997 14 1 0 2.494870 0.000000 0.365815 15 8 0 -1.026379 0.000000 2.197130 16 1 0 -1.141296 0.000000 -0.273431 17 1 0 0.398415 0.882011 -0.405221 18 1 0 0.398415 -0.882011 -0.405221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516329 0.000000 3 C 2.601206 1.499347 0.000000 4 C 2.982565 2.534405 1.398519 0.000000 5 C 4.375549 3.809357 2.422350 1.393148 0.000000 6 C 5.224721 4.294752 2.795756 2.411074 1.391187 7 C 5.009429 3.770273 2.408338 2.772450 2.403154 8 C 3.867309 2.490730 1.396245 2.413210 2.789061 9 H 4.172634 2.664369 2.140517 3.388284 3.870375 10 H 5.969522 4.633591 3.390525 3.855891 3.381659 11 H 6.278182 5.377465 3.878419 3.387575 2.140383 12 O 5.229501 4.957134 3.691029 2.422942 1.368954 13 H 4.894713 4.907802 3.851289 2.462482 1.923877 14 H 2.611046 2.762749 2.161180 1.084544 2.142050 15 O 2.373991 1.215460 2.361186 3.626150 4.782826 16 H 1.087674 2.127163 3.492253 4.048433 5.440588 17 H 1.093208 2.164682 2.895867 2.954549 4.279249 18 H 1.093208 2.164682 2.895867 2.954549 4.279249 6 7 8 9 10 6 C 0.000000 7 C 1.390531 0.000000 8 C 2.417123 1.387760 0.000000 9 H 3.402346 2.156854 1.081379 0.000000 10 H 2.139978 1.083455 2.143809 2.487753 0.000000 11 H 1.082716 2.160004 3.402880 4.305510 2.480773 12 O 2.358534 3.634143 4.157125 5.238503 4.496707 13 H 3.169954 4.324080 4.600004 5.664859 5.270946 14 H 3.387931 3.856922 3.400954 4.289227 4.940337 15 O 5.006300 4.177811 2.790942 2.461133 4.833238 16 H 6.218434 5.865863 4.616972 4.707609 6.758231 17 H 5.251387 5.210480 4.205640 4.639140 6.208973 18 H 5.251387 5.210480 4.205640 4.639140 6.208973 11 12 13 14 15 11 H 0.000000 12 O 2.565271 0.000000 13 H 3.509457 0.963782 0.000000 14 H 4.273040 2.666951 2.288539 0.000000 15 O 6.069313 6.021492 6.058801 3.968994 0.000000 16 H 7.286530 6.317167 5.968811 3.691928 2.473233 17 H 6.257853 4.977701 4.555362 2.401576 3.095192 18 H 6.257853 4.977701 4.555362 2.401576 3.095192 16 17 18 16 H 0.000000 17 H 1.779331 0.000000 18 H 1.779331 1.764022 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301836 1.799813 0.000000 2 6 0 0.786890 1.864538 0.000000 3 6 0 0.000000 0.588276 0.000000 4 6 0 0.621666 -0.664476 0.000000 5 6 0 -0.141599 -1.829932 0.000000 6 6 0 -1.530563 -1.751303 0.000000 7 6 0 -2.146163 -0.504461 0.000000 8 6 0 -1.394298 0.661976 0.000000 9 1 0 -1.867515 1.634317 0.000000 10 1 0 -3.228164 -0.448361 0.000000 11 1 0 -2.112697 -2.664206 0.000000 12 8 0 0.418831 -3.078913 0.000000 13 1 0 1.379949 -3.007300 0.000000 14 1 0 1.703453 -0.741741 0.000000 15 8 0 0.219176 2.939268 0.000000 16 1 0 2.689341 2.816118 0.000000 17 1 0 2.672483 1.270870 0.882011 18 1 0 2.672483 1.270870 -0.882011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5552764 0.9489133 0.6949373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3811596024 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.08D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385038/Gau-106376.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 0.001835 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -460.260323592 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0040 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 -0.000234440 -0.000000000 0.000039622 2 6 -0.000475466 -0.000000000 0.000452432 3 6 0.000449897 0.000000000 -0.000333492 4 6 0.000976566 0.000000000 -0.000276680 5 6 -0.001049315 0.000000000 -0.001069776 6 6 -0.000608948 0.000000000 0.001297437 7 6 0.000551326 0.000000000 0.000146324 8 6 0.000407636 0.000000000 0.000666486 9 1 -0.000232768 0.000000000 -0.000436405 10 1 0.000022992 0.000000000 -0.000010692 11 1 0.000216246 0.000000000 -0.000342863 12 8 -0.000329734 0.000000000 0.000203916 13 1 0.000020869 0.000000000 -0.000091857 14 1 0.000077430 0.000000000 0.000211347 15 8 0.000169875 -0.000000000 -0.000343044 16 1 0.000029174 0.000000000 -0.000296942 17 1 0.000004331 -0.000014013 0.000092094 18 1 0.000004331 0.000014013 0.000092094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297437 RMS 0.000383428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174089 RMS 0.000259330 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-04 DEPred=-2.18D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1697D-01 Trust test= 1.12D+00 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00633 0.00743 0.01703 0.02121 Eigenvalues --- 0.02135 0.02167 0.02178 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07111 0.07390 Eigenvalues --- 0.14113 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16322 0.21137 0.22764 Eigenvalues --- 0.23599 0.24178 0.25000 0.25065 0.27925 Eigenvalues --- 0.30909 0.33421 0.34471 0.34507 0.35070 Eigenvalues --- 0.35337 0.35608 0.35843 0.36766 0.42396 Eigenvalues --- 0.43161 0.45934 0.46886 0.47195 0.47968 Eigenvalues --- 0.51505 0.54852 0.97672 RFO step: Lambda=-1.70581300D-05 EMin= 5.58647898D-03 Quartic linear search produced a step of 0.12557. Iteration 1 RMS(Cart)= 0.00201309 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 5.82D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86545 0.00008 -0.00043 0.00067 0.00024 2.86569 R2 2.05541 0.00005 0.00005 0.00012 0.00017 2.05558 R3 2.06586 -0.00004 0.00010 -0.00022 -0.00013 2.06574 R4 2.06586 -0.00004 0.00010 -0.00022 -0.00013 2.06574 R5 2.83335 0.00043 -0.00093 0.00226 0.00133 2.83468 R6 2.29689 -0.00033 0.00000 -0.00038 -0.00037 2.29651 R7 2.64282 -0.00006 -0.00074 0.00048 -0.00026 2.64256 R8 2.63852 0.00051 0.00064 0.00072 0.00136 2.63988 R9 2.63267 -0.00117 -0.00097 -0.00198 -0.00295 2.62972 R10 2.04949 -0.00021 0.00071 -0.00122 -0.00050 2.04899 R11 2.62896 0.00082 0.00092 0.00115 0.00207 2.63103 R12 2.58695 -0.00032 -0.00003 -0.00066 -0.00069 2.58625 R13 2.62772 -0.00049 -0.00015 -0.00100 -0.00115 2.62657 R14 2.04604 0.00004 -0.00013 0.00018 0.00005 2.04609 R15 2.62249 0.00019 -0.00015 0.00063 0.00047 2.62296 R16 2.04743 -0.00001 0.00015 -0.00015 -0.00000 2.04743 R17 2.04351 -0.00003 -0.00010 -0.00001 -0.00011 2.04340 R18 1.82128 0.00009 0.00035 -0.00010 0.00024 1.82152 A1 1.89237 0.00050 0.00042 0.00356 0.00398 1.89635 A2 1.93841 -0.00018 -0.00042 -0.00114 -0.00157 1.93684 A3 1.93841 -0.00018 -0.00042 -0.00114 -0.00157 1.93684 A4 1.90848 -0.00010 0.00040 -0.00067 -0.00027 1.90822 A5 1.90848 -0.00010 0.00040 -0.00067 -0.00027 1.90822 A6 1.87746 0.00007 -0.00036 0.00001 -0.00035 1.87711 A7 2.08060 -0.00030 -0.00214 0.00045 -0.00169 2.07891 A8 2.09948 -0.00007 0.00127 -0.00139 -0.00012 2.09935 A9 2.10310 0.00037 0.00087 0.00094 0.00182 2.10492 A10 2.12845 -0.00003 -0.00083 0.00111 0.00028 2.12873 A11 2.07049 -0.00007 -0.00018 -0.00076 -0.00093 2.06956 A12 2.08424 0.00010 0.00101 -0.00035 0.00065 2.08489 A13 2.10114 -0.00035 -0.00109 -0.00100 -0.00209 2.09905 A14 2.10273 0.00025 0.00055 0.00116 0.00171 2.10444 A15 2.07931 0.00010 0.00054 -0.00016 0.00038 2.07969 A16 2.09406 0.00049 0.00063 0.00153 0.00215 2.09622 A17 2.14000 -0.00028 0.00020 -0.00062 -0.00042 2.13957 A18 2.04913 -0.00020 -0.00082 -0.00091 -0.00173 2.04740 A19 2.08596 0.00006 0.00036 0.00003 0.00039 2.08635 A20 2.08191 -0.00044 -0.00062 -0.00268 -0.00330 2.07861 A21 2.11531 0.00038 0.00026 0.00265 0.00292 2.11823 A22 2.11042 -0.00049 -0.00094 -0.00141 -0.00235 2.10807 A23 2.08122 0.00022 0.00053 0.00048 0.00101 2.08223 A24 2.09155 0.00027 0.00040 0.00093 0.00134 2.09289 A25 2.09054 0.00019 0.00004 0.00121 0.00125 2.09179 A26 2.07654 -0.00060 -0.00087 -0.00370 -0.00458 2.07196 A27 2.11610 0.00041 0.00084 0.00249 0.00333 2.11943 A28 1.91820 0.00007 0.00157 -0.00085 0.00072 1.91893 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04430 0.00008 0.00051 0.00075 0.00126 -1.04305 D4 2.09729 0.00008 0.00051 0.00075 0.00126 2.09855 D5 1.04430 -0.00008 -0.00051 -0.00075 -0.00126 1.04305 D6 -2.09729 -0.00008 -0.00051 -0.00075 -0.00126 -2.09855 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.007046 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-1.178074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092517 0.000000 0.015542 2 6 0 -0.012018 0.000000 1.529862 3 6 0 1.335415 0.000000 2.189082 4 6 0 2.521789 0.000000 1.448822 5 6 0 3.753098 0.000000 2.097201 6 6 0 3.809799 0.000000 3.488329 7 6 0 2.629450 0.000000 4.222261 8 6 0 1.396525 0.000000 3.584711 9 1 0 0.471815 0.000000 4.145218 10 1 0 2.678032 0.000000 5.304626 11 1 0 4.776568 0.000000 3.975860 12 8 0 4.942592 0.000000 1.420345 13 1 0 4.780269 0.000000 0.470201 14 1 0 2.495541 0.000000 0.364863 15 8 0 -1.027427 0.000000 2.197548 16 1 0 -1.140160 0.000000 -0.277160 17 1 0 0.400015 0.881843 -0.402457 18 1 0 0.400015 -0.881843 -0.402457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516458 0.000000 3 C 2.600627 1.500048 0.000000 4 C 2.981424 2.535102 1.398380 0.000000 5 C 4.372878 3.807620 2.419428 1.391588 0.000000 6 C 5.223822 4.294400 2.794748 2.412169 1.392283 7 C 5.010548 3.771785 2.410051 2.775528 2.403844 8 C 3.867326 2.491264 1.396967 2.414175 2.786776 9 H 4.168057 2.659734 2.138288 3.387174 3.867970 10 H 5.970791 4.635214 3.392526 3.858968 3.382800 11 H 6.276313 5.377124 3.877385 3.386732 2.139357 12 O 5.227408 4.955820 3.688182 2.420970 1.368587 13 H 4.893952 4.908044 3.849880 2.461389 1.924113 14 H 2.611526 2.764972 2.161866 1.084277 2.140665 15 O 2.373859 1.215262 2.362857 3.627330 4.781578 16 H 1.087764 2.130266 3.494398 4.048319 5.438894 17 H 1.093141 2.163625 2.892869 2.950730 4.274237 18 H 1.093141 2.163625 2.892869 2.950730 4.274237 6 7 8 9 10 6 C 0.000000 7 C 1.389921 0.000000 8 C 2.415198 1.388011 0.000000 9 H 3.402005 2.159010 1.081322 0.000000 10 H 2.140053 1.083454 2.144847 2.492312 0.000000 11 H 1.082742 2.161211 3.402601 4.308083 2.483842 12 O 2.357918 3.633368 4.154404 5.235722 4.496206 13 H 3.170317 4.324810 4.598902 5.662908 5.271723 14 H 3.388704 3.859722 3.402243 4.287954 4.943132 15 O 5.006483 4.179977 2.792806 2.457874 4.835738 16 H 6.219405 5.869817 4.620478 4.707005 6.762760 17 H 5.248094 5.209227 4.203354 4.632942 6.207882 18 H 5.248094 5.209227 4.203354 4.632942 6.207882 11 12 13 14 15 11 H 0.000000 12 O 2.560903 0.000000 13 H 3.505661 0.963909 0.000000 14 H 4.271110 2.664976 2.287156 0.000000 15 O 6.070318 6.020396 6.059131 3.971151 0.000000 16 H 7.286690 6.315171 5.967414 3.691953 2.477275 17 H 6.253121 4.973455 4.552561 2.399512 3.094392 18 H 6.253121 4.973455 4.552561 2.399512 3.094392 16 17 18 16 H 0.000000 17 H 1.779181 0.000000 18 H 1.779181 1.763686 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299968 1.801008 0.000000 2 6 0 0.784881 1.865488 0.000000 3 6 0 0.000000 0.587167 0.000000 4 6 0 0.623583 -0.664477 0.000000 5 6 0 -0.139418 -1.828241 0.000000 6 6 0 -1.529603 -1.751836 0.000000 7 6 0 -2.147462 -0.506794 0.000000 8 6 0 -1.395087 0.659613 0.000000 9 1 0 -1.864726 1.633623 0.000000 10 1 0 -3.229520 -0.451793 0.000000 11 1 0 -2.107228 -2.667630 0.000000 12 8 0 0.420753 -3.076936 0.000000 13 1 0 1.382056 -3.006091 0.000000 14 1 0 1.705094 -0.741863 0.000000 15 8 0 0.217214 2.940018 0.000000 16 1 0 2.691378 2.815911 0.000000 17 1 0 2.669022 1.270810 0.881843 18 1 0 2.669022 1.270810 -0.881843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5549570 0.9492900 0.6951146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4126295084 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.09D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385038/Gau-106376.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000373 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -460.260336119 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0040 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 0.000021091 -0.000000000 -0.000007892 2 6 -0.000350141 0.000000000 0.000045546 3 6 -0.000108922 0.000000000 0.000324415 4 6 0.000222397 0.000000000 -0.000171873 5 6 -0.000046693 0.000000000 -0.000062888 6 6 -0.000232634 -0.000000000 0.000310523 7 6 0.000218400 0.000000000 -0.000072766 8 6 -0.000013741 0.000000000 -0.000176617 9 1 -0.000090080 -0.000000000 -0.000045834 10 1 -0.000029342 0.000000000 -0.000033547 11 1 0.000083239 -0.000000000 -0.000110004 12 8 0.000086248 -0.000000000 -0.000092940 13 1 0.000002302 -0.000000000 0.000056338 14 1 -0.000006353 -0.000000000 0.000067924 15 8 0.000189822 0.000000000 -0.000007678 16 1 0.000046011 0.000000000 0.000011460 17 1 0.000004199 0.000021367 -0.000017084 18 1 0.000004199 -0.000021367 -0.000017084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350141 RMS 0.000110333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221611 RMS 0.000059571 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-05 DEPred=-1.18D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4392D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00559 0.00633 0.00743 0.01703 0.02121 Eigenvalues --- 0.02135 0.02167 0.02178 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07157 0.07368 Eigenvalues --- 0.12225 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16192 0.16313 0.21337 0.22832 Eigenvalues --- 0.23623 0.24311 0.24969 0.25753 0.27578 Eigenvalues --- 0.30902 0.33346 0.34471 0.34530 0.35097 Eigenvalues --- 0.35338 0.35613 0.35868 0.36664 0.42721 Eigenvalues --- 0.43518 0.44730 0.46726 0.47251 0.50152 Eigenvalues --- 0.52089 0.55153 0.97463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.07575906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13577 -0.13577 Iteration 1 RMS(Cart)= 0.00046318 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.84D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86569 0.00003 0.00003 0.00005 0.00008 2.86577 R2 2.05558 -0.00005 0.00002 -0.00016 -0.00014 2.05544 R3 2.06574 0.00003 -0.00002 0.00010 0.00008 2.06582 R4 2.06574 0.00003 -0.00002 0.00010 0.00008 2.06582 R5 2.83468 0.00007 0.00018 0.00006 0.00024 2.83492 R6 2.29651 -0.00016 -0.00005 -0.00014 -0.00019 2.29632 R7 2.64256 0.00022 -0.00004 0.00051 0.00047 2.64303 R8 2.63988 -0.00022 0.00019 -0.00062 -0.00043 2.63945 R9 2.62972 -0.00002 -0.00040 0.00019 -0.00021 2.62951 R10 2.04899 -0.00007 -0.00007 -0.00011 -0.00018 2.04881 R11 2.63103 0.00009 0.00028 0.00007 0.00035 2.63138 R12 2.58625 0.00010 -0.00009 0.00026 0.00017 2.58642 R13 2.62657 -0.00013 -0.00016 -0.00020 -0.00036 2.62621 R14 2.04609 0.00002 0.00001 0.00006 0.00007 2.04615 R15 2.62296 0.00009 0.00006 0.00014 0.00021 2.62317 R16 2.04743 -0.00003 -0.00000 -0.00010 -0.00010 2.04734 R17 2.04340 0.00005 -0.00001 0.00016 0.00015 2.04355 R18 1.82152 -0.00006 0.00003 -0.00011 -0.00008 1.82144 A1 1.89635 -0.00000 0.00054 -0.00041 0.00013 1.89648 A2 1.93684 0.00001 -0.00021 0.00021 -0.00000 1.93684 A3 1.93684 0.00001 -0.00021 0.00021 -0.00000 1.93684 A4 1.90822 -0.00001 -0.00004 -0.00003 -0.00006 1.90815 A5 1.90822 -0.00001 -0.00004 -0.00003 -0.00006 1.90815 A6 1.87711 -0.00000 -0.00005 0.00003 -0.00001 1.87710 A7 2.07891 -0.00006 -0.00023 -0.00021 -0.00044 2.07847 A8 2.09935 0.00014 -0.00002 0.00069 0.00067 2.10003 A9 2.10492 -0.00008 0.00025 -0.00048 -0.00023 2.10469 A10 2.12873 0.00007 0.00004 0.00026 0.00030 2.12903 A11 2.06956 -0.00008 -0.00013 -0.00029 -0.00042 2.06914 A12 2.08489 0.00001 0.00009 0.00003 0.00012 2.08502 A13 2.09905 -0.00003 -0.00028 0.00003 -0.00025 2.09880 A14 2.10444 0.00001 0.00023 -0.00012 0.00011 2.10455 A15 2.07969 0.00002 0.00005 0.00009 0.00014 2.07983 A16 2.09622 -0.00002 0.00029 -0.00023 0.00006 2.09628 A17 2.13957 0.00002 -0.00006 0.00016 0.00011 2.13968 A18 2.04740 0.00000 -0.00024 0.00006 -0.00017 2.04722 A19 2.08635 0.00001 0.00005 0.00003 0.00008 2.08643 A20 2.07861 -0.00014 -0.00045 -0.00068 -0.00113 2.07747 A21 2.11823 0.00013 0.00040 0.00066 0.00105 2.11928 A22 2.10807 0.00002 -0.00032 0.00021 -0.00011 2.10796 A23 2.08223 0.00002 0.00014 0.00010 0.00024 2.08247 A24 2.09289 -0.00004 0.00018 -0.00032 -0.00014 2.09275 A25 2.09179 0.00002 0.00017 -0.00008 0.00009 2.09188 A26 2.07196 -0.00010 -0.00062 -0.00024 -0.00086 2.07110 A27 2.11943 0.00008 0.00045 0.00032 0.00077 2.12020 A28 1.91893 -0.00001 0.00010 -0.00007 0.00003 1.91896 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04305 -0.00000 0.00017 -0.00016 0.00001 -1.04304 D4 2.09855 -0.00000 0.00017 -0.00016 0.00001 2.09856 D5 1.04305 0.00000 -0.00017 0.00016 -0.00001 1.04304 D6 -2.09855 0.00000 -0.00017 0.00016 -0.00001 -2.09856 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-5.378813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092654 0.000000 0.015822 2 6 0 -0.012306 0.000000 1.530192 3 6 0 1.335466 0.000000 2.189011 4 6 0 2.522022 0.000000 1.448569 5 6 0 3.753095 0.000000 2.097154 6 6 0 3.809602 0.000000 3.488475 7 6 0 2.629365 0.000000 4.222229 8 6 0 1.396453 0.000000 3.584417 9 1 0 0.471147 0.000000 4.144092 10 1 0 2.677613 0.000000 5.304557 11 1 0 4.776885 0.000000 3.975066 12 8 0 4.942881 0.000000 1.420630 13 1 0 4.780897 0.000000 0.470472 14 1 0 2.495847 0.000000 0.364704 15 8 0 -1.027247 0.000000 2.198403 16 1 0 -1.140159 0.000000 -0.277107 17 1 0 0.399947 0.881873 -0.402143 18 1 0 0.399947 -0.881873 -0.402143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516500 0.000000 3 C 2.600438 1.500177 0.000000 4 C 2.981492 2.535642 1.398631 0.000000 5 C 4.372840 3.807846 2.419374 1.391476 0.000000 6 C 5.223688 4.294397 2.794630 2.412277 1.392468 7 C 5.010314 3.771669 2.410010 2.775736 2.403895 8 C 3.866822 2.490871 1.396738 2.414281 2.786703 9 H 4.166592 2.658233 2.137613 3.387025 3.867964 10 H 5.970352 4.634813 3.392342 3.859126 3.382913 11 H 6.275988 5.377151 3.877287 3.386384 2.138855 12 O 5.227820 4.956398 3.688340 2.421021 1.368677 13 H 4.894712 4.908951 3.850243 2.461542 1.924181 14 H 2.611907 2.765717 2.162078 1.084181 2.140574 15 O 2.374262 1.215159 2.362732 3.627611 4.781414 16 H 1.087692 2.130348 3.494347 4.048398 5.438847 17 H 1.093184 2.163694 2.892573 2.950600 4.274084 18 H 1.093184 2.163694 2.892573 2.950600 4.274084 6 7 8 9 10 6 C 0.000000 7 C 1.389732 0.000000 8 C 2.415056 1.388120 0.000000 9 H 3.402223 2.159633 1.081401 0.000000 10 H 2.139990 1.083403 2.144820 2.493025 0.000000 11 H 1.082777 2.161696 3.402929 4.309054 2.484852 12 O 2.358030 3.633361 4.154411 5.235805 4.496257 13 H 3.170450 4.324901 4.599035 5.662988 5.271830 14 H 3.388790 3.859835 3.402238 4.287562 4.943196 15 O 5.005936 4.179316 2.792017 2.455787 4.834685 16 H 6.219304 5.869697 4.620148 4.705668 6.762423 17 H 5.247891 5.208918 4.202783 4.631525 6.207406 18 H 5.247891 5.208918 4.202783 4.631525 6.207406 11 12 13 14 15 11 H 0.000000 12 O 2.559824 0.000000 13 H 3.504597 0.963867 0.000000 14 H 4.270580 2.665138 2.287497 0.000000 15 O 6.069965 6.020578 6.059726 3.971730 0.000000 16 H 7.286452 6.315512 5.968063 3.692216 2.478084 17 H 6.252619 4.973777 4.553228 2.399698 3.094741 18 H 6.252619 4.973777 4.553228 2.399698 3.094741 16 17 18 16 H 0.000000 17 H 1.779118 0.000000 18 H 1.779118 1.763746 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299263 1.801880 0.000000 2 6 0 0.784121 1.866048 0.000000 3 6 0 -0.000000 0.587109 0.000000 4 6 0 0.624132 -0.664541 0.000000 5 6 0 -0.138693 -1.828286 0.000000 6 6 0 -1.529075 -1.752097 0.000000 7 6 0 -2.147151 -0.507374 0.000000 8 6 0 -1.394875 0.659227 0.000000 9 1 0 -1.863929 1.633607 0.000000 10 1 0 -3.229157 -0.452376 0.000000 11 1 0 -2.105532 -2.668669 0.000000 12 8 0 0.421504 -3.077067 0.000000 13 1 0 1.382767 -3.006264 0.000000 14 1 0 1.705567 -0.741657 0.000000 15 8 0 0.215557 2.939987 0.000000 16 1 0 2.690574 2.816744 0.000000 17 1 0 2.668440 1.271729 0.881873 18 1 0 2.668440 1.271729 -0.881873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5551333 0.9492794 0.6951221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4144523150 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.09D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385038/Gau-106376.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000171 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -460.260336721 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0040 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 0.000007023 -0.000000000 0.000006246 2 6 -0.000093087 -0.000000000 -0.000012695 3 6 -0.000018136 -0.000000000 0.000136493 4 6 0.000065778 -0.000000000 -0.000043816 5 6 -0.000015349 0.000000000 -0.000005299 6 6 -0.000072653 -0.000000000 0.000069715 7 6 0.000101044 0.000000000 -0.000019897 8 6 -0.000031115 0.000000000 -0.000105650 9 1 0.000006090 0.000000000 0.000014382 10 1 -0.000010010 -0.000000000 0.000001931 11 1 0.000014657 -0.000000000 -0.000014852 12 8 0.000043263 -0.000000000 -0.000015492 13 1 -0.000011370 0.000000000 0.000016663 14 1 -0.000013232 0.000000000 0.000007020 15 8 0.000046394 0.000000000 -0.000042661 16 1 -0.000008013 -0.000000000 -0.000002602 17 1 -0.000005642 -0.000000898 0.000005256 18 1 -0.000005642 0.000000898 0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136493 RMS 0.000037255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071001 RMS 0.000019396 Search for a local minimum. Step number 5 out of a maximum of 92 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 5 DE= -6.02D-07 DEPred=-5.38D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.44D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00559 0.00633 0.00743 0.01703 0.02121 Eigenvalues --- 0.02135 0.02167 0.02178 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07165 0.07367 Eigenvalues --- 0.11927 0.15877 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16259 0.16373 0.21202 0.22808 Eigenvalues --- 0.23601 0.24284 0.25157 0.26605 0.27595 Eigenvalues --- 0.31056 0.33308 0.34471 0.34693 0.35302 Eigenvalues --- 0.35341 0.35653 0.36017 0.36486 0.41139 Eigenvalues --- 0.43020 0.43829 0.46534 0.47430 0.48391 Eigenvalues --- 0.51724 0.54797 0.96292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.45692572D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14610 -0.14957 0.00347 Iteration 1 RMS(Cart)= 0.00009213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.12D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86577 -0.00001 0.00001 -0.00006 -0.00005 2.86572 R2 2.05544 0.00001 -0.00002 0.00004 0.00002 2.05546 R3 2.06582 -0.00001 0.00001 -0.00002 -0.00001 2.06581 R4 2.06582 -0.00001 0.00001 -0.00002 -0.00001 2.06581 R5 2.83492 0.00007 0.00003 0.00022 0.00025 2.83518 R6 2.29632 -0.00006 -0.00003 -0.00006 -0.00009 2.29623 R7 2.64303 0.00007 0.00007 0.00012 0.00019 2.64322 R8 2.63945 -0.00007 -0.00007 -0.00011 -0.00018 2.63928 R9 2.62951 0.00001 -0.00002 0.00002 -0.00000 2.62951 R10 2.04881 -0.00001 -0.00002 0.00000 -0.00002 2.04878 R11 2.63138 0.00001 0.00004 0.00003 0.00007 2.63145 R12 2.58642 0.00003 0.00003 0.00004 0.00007 2.58649 R13 2.62621 -0.00007 -0.00005 -0.00014 -0.00019 2.62602 R14 2.04615 0.00001 0.00001 0.00001 0.00002 2.04618 R15 2.62317 0.00005 0.00003 0.00009 0.00012 2.62328 R16 2.04734 0.00000 -0.00001 0.00001 0.00000 2.04734 R17 2.04355 0.00000 0.00002 -0.00001 0.00002 2.04357 R18 1.82144 -0.00001 -0.00001 -0.00002 -0.00003 1.82142 A1 1.89648 0.00000 0.00001 0.00001 0.00002 1.89650 A2 1.93684 -0.00000 0.00001 -0.00003 -0.00003 1.93681 A3 1.93684 -0.00000 0.00001 -0.00003 -0.00003 1.93681 A4 1.90815 -0.00000 -0.00001 -0.00000 -0.00001 1.90814 A5 1.90815 -0.00000 -0.00001 -0.00000 -0.00001 1.90814 A6 1.87710 0.00001 -0.00000 0.00006 0.00006 1.87716 A7 2.07847 0.00002 -0.00006 0.00006 0.00000 2.07847 A8 2.10003 -0.00002 0.00010 -0.00012 -0.00002 2.10001 A9 2.10469 0.00000 -0.00004 0.00006 0.00002 2.10471 A10 2.12903 -0.00000 0.00004 -0.00006 -0.00002 2.12901 A11 2.06914 0.00002 -0.00006 0.00012 0.00007 2.06920 A12 2.08502 -0.00002 0.00002 -0.00006 -0.00005 2.08497 A13 2.09880 -0.00000 -0.00003 -0.00001 -0.00004 2.09876 A14 2.10455 -0.00001 0.00001 -0.00009 -0.00008 2.10447 A15 2.07983 0.00002 0.00002 0.00010 0.00012 2.07995 A16 2.09628 -0.00000 0.00000 0.00001 0.00001 2.09629 A17 2.13968 0.00001 0.00002 0.00002 0.00004 2.13972 A18 2.04722 -0.00001 -0.00002 -0.00003 -0.00005 2.04717 A19 2.08643 0.00000 0.00001 -0.00001 0.00000 2.08643 A20 2.07747 -0.00002 -0.00015 -0.00007 -0.00023 2.07725 A21 2.11928 0.00002 0.00014 0.00008 0.00022 2.11951 A22 2.10796 0.00001 -0.00001 0.00001 -0.00000 2.10796 A23 2.08247 0.00001 0.00003 0.00006 0.00009 2.08256 A24 2.09275 -0.00002 -0.00002 -0.00006 -0.00009 2.09267 A25 2.09188 0.00001 0.00001 0.00006 0.00007 2.09195 A26 2.07110 0.00001 -0.00011 0.00012 0.00001 2.07111 A27 2.12020 -0.00002 0.00010 -0.00018 -0.00008 2.12013 A28 1.91896 -0.00003 0.00000 -0.00015 -0.00015 1.91881 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04304 -0.00000 -0.00000 -0.00001 -0.00002 -1.04305 D4 2.09856 -0.00000 -0.00000 -0.00001 -0.00002 2.09854 D5 1.04304 0.00000 0.00000 0.00001 0.00002 1.04305 D6 -2.09856 0.00000 0.00000 0.00001 0.00002 -2.09854 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-4.728271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5002 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.2152 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3986 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.3967 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0842 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3687 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6605 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9729 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9729 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.3291 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.3291 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0875 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.3227 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.5898 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9844 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5529 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4627 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2525 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.5818 -DE/DX = 0.0 ! ! A15 A(5,4,14) 119.1657 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.108 -DE/DX = 0.0 ! ! A17 A(4,5,12) 122.5947 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.2973 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5435 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.0304 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.4261 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7773 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3168 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9059 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.856 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.6653 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.4787 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.9481 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.7616 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.2384 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.7616 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.2384 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092654 0.000000 0.015822 2 6 0 -0.012306 0.000000 1.530192 3 6 0 1.335466 0.000000 2.189011 4 6 0 2.522022 0.000000 1.448569 5 6 0 3.753095 0.000000 2.097154 6 6 0 3.809602 0.000000 3.488475 7 6 0 2.629365 0.000000 4.222229 8 6 0 1.396453 0.000000 3.584417 9 1 0 0.471147 0.000000 4.144092 10 1 0 2.677613 0.000000 5.304557 11 1 0 4.776885 0.000000 3.975066 12 8 0 4.942881 0.000000 1.420630 13 1 0 4.780897 0.000000 0.470472 14 1 0 2.495847 0.000000 0.364704 15 8 0 -1.027247 0.000000 2.198403 16 1 0 -1.140159 0.000000 -0.277107 17 1 0 0.399947 0.881873 -0.402143 18 1 0 0.399947 -0.881873 -0.402143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516500 0.000000 3 C 2.600438 1.500177 0.000000 4 C 2.981492 2.535642 1.398631 0.000000 5 C 4.372840 3.807846 2.419374 1.391476 0.000000 6 C 5.223688 4.294397 2.794630 2.412277 1.392468 7 C 5.010314 3.771669 2.410010 2.775736 2.403895 8 C 3.866822 2.490871 1.396738 2.414281 2.786703 9 H 4.166592 2.658233 2.137613 3.387025 3.867964 10 H 5.970352 4.634813 3.392342 3.859126 3.382913 11 H 6.275988 5.377151 3.877287 3.386384 2.138855 12 O 5.227820 4.956398 3.688340 2.421021 1.368677 13 H 4.894712 4.908951 3.850243 2.461542 1.924181 14 H 2.611907 2.765717 2.162078 1.084181 2.140574 15 O 2.374262 1.215159 2.362732 3.627611 4.781414 16 H 1.087692 2.130348 3.494347 4.048398 5.438847 17 H 1.093184 2.163694 2.892573 2.950600 4.274084 18 H 1.093184 2.163694 2.892573 2.950600 4.274084 6 7 8 9 10 6 C 0.000000 7 C 1.389732 0.000000 8 C 2.415056 1.388120 0.000000 9 H 3.402223 2.159633 1.081401 0.000000 10 H 2.139990 1.083403 2.144820 2.493025 0.000000 11 H 1.082777 2.161696 3.402929 4.309054 2.484852 12 O 2.358030 3.633361 4.154411 5.235805 4.496257 13 H 3.170450 4.324901 4.599035 5.662988 5.271830 14 H 3.388790 3.859835 3.402238 4.287562 4.943196 15 O 5.005936 4.179316 2.792017 2.455787 4.834685 16 H 6.219304 5.869697 4.620148 4.705668 6.762423 17 H 5.247891 5.208918 4.202783 4.631525 6.207406 18 H 5.247891 5.208918 4.202783 4.631525 6.207406 11 12 13 14 15 11 H 0.000000 12 O 2.559824 0.000000 13 H 3.504597 0.963867 0.000000 14 H 4.270580 2.665138 2.287497 0.000000 15 O 6.069965 6.020578 6.059726 3.971730 0.000000 16 H 7.286452 6.315512 5.968063 3.692216 2.478084 17 H 6.252619 4.973777 4.553228 2.399698 3.094741 18 H 6.252619 4.973777 4.553228 2.399698 3.094741 16 17 18 16 H 0.000000 17 H 1.779118 0.000000 18 H 1.779118 1.763746 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299263 1.801880 0.000000 2 6 0 0.784121 1.866048 0.000000 3 6 0 -0.000000 0.587109 0.000000 4 6 0 0.624132 -0.664541 0.000000 5 6 0 -0.138693 -1.828286 0.000000 6 6 0 -1.529075 -1.752097 0.000000 7 6 0 -2.147151 -0.507374 0.000000 8 6 0 -1.394875 0.659227 0.000000 9 1 0 -1.863929 1.633607 0.000000 10 1 0 -3.229157 -0.452376 0.000000 11 1 0 -2.105532 -2.668669 0.000000 12 8 0 0.421504 -3.077067 0.000000 13 1 0 1.382767 -3.006264 0.000000 14 1 0 1.705567 -0.741657 0.000000 15 8 0 0.215557 2.939987 0.000000 16 1 0 2.690574 2.816744 0.000000 17 1 0 2.668440 1.271729 0.881873 18 1 0 2.668440 1.271729 -0.881873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5551333 0.9492794 0.6951221 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") 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") 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Alpha occ. eigenvalues -- -19.17166 -19.11637 -10.26892 -10.25257 -10.19699 Alpha occ. eigenvalues -- -10.19507 -10.18957 -10.18806 -10.18087 -10.18062 Alpha occ. eigenvalues -- -1.08143 -1.05094 -0.87483 -0.78816 -0.75977 Alpha occ. eigenvalues -- -0.74421 -0.65636 -0.63247 -0.57678 -0.53552 Alpha occ. eigenvalues -- -0.52106 -0.48842 -0.46998 -0.45644 -0.45233 Alpha occ. eigenvalues -- -0.43589 -0.42910 -0.41024 -0.40156 -0.38060 Alpha occ. eigenvalues -- -0.37610 -0.36966 -0.34888 -0.27646 -0.26286 Alpha occ. eigenvalues -- -0.24552 Alpha virt. eigenvalues -- -0.07165 -0.02021 -0.01746 0.00917 0.01354 Alpha virt. eigenvalues -- 0.02391 0.03559 0.03824 0.04333 0.04942 Alpha virt. eigenvalues -- 0.06163 0.06576 0.06695 0.08351 0.08463 Alpha virt. eigenvalues -- 0.09593 0.10003 0.10536 0.11134 0.12693 Alpha virt. eigenvalues -- 0.13191 0.13510 0.13983 0.14354 0.14989 Alpha virt. eigenvalues -- 0.16129 0.16221 0.17246 0.17314 0.17573 Alpha virt. eigenvalues -- 0.18610 0.18865 0.19875 0.20482 0.20637 Alpha virt. eigenvalues -- 0.21430 0.22019 0.22528 0.23152 0.23756 Alpha virt. eigenvalues -- 0.24580 0.24843 0.25288 0.26735 0.27022 Alpha virt. eigenvalues -- 0.27350 0.28708 0.29571 0.30051 0.30498 Alpha virt. eigenvalues -- 0.31034 0.32171 0.33079 0.35212 0.35388 Alpha virt. eigenvalues -- 0.36255 0.37616 0.41175 0.41252 0.41281 Alpha virt. eigenvalues -- 0.44477 0.47344 0.47827 0.48225 0.50517 Alpha virt. eigenvalues -- 0.51350 0.51955 0.52394 0.52646 0.53667 Alpha virt. eigenvalues -- 0.54531 0.54575 0.55605 0.55991 0.59204 Alpha virt. eigenvalues -- 0.59444 0.60252 0.60310 0.61970 0.62399 Alpha virt. eigenvalues -- 0.63929 0.64372 0.65519 0.67374 0.68148 Alpha virt. eigenvalues -- 0.68382 0.69742 0.71114 0.72432 0.72725 Alpha virt. eigenvalues -- 0.73970 0.75250 0.77073 0.77560 0.78378 Alpha virt. eigenvalues -- 0.80294 0.80944 0.81210 0.82034 0.82985 Alpha virt. eigenvalues -- 0.84522 0.86798 0.86995 0.88500 0.89794 Alpha virt. eigenvalues -- 0.95956 0.98340 0.99119 1.01374 1.03116 Alpha virt. eigenvalues -- 1.05563 1.05655 1.05996 1.08066 1.11039 Alpha virt. eigenvalues -- 1.11190 1.13357 1.13929 1.14410 1.14835 Alpha virt. eigenvalues -- 1.16524 1.17761 1.18329 1.20235 1.21805 Alpha virt. eigenvalues -- 1.23172 1.28099 1.29287 1.30787 1.31160 Alpha virt. eigenvalues -- 1.31922 1.32664 1.33912 1.35403 1.35637 Alpha virt. eigenvalues -- 1.37055 1.40105 1.44048 1.48254 1.49973 Alpha virt. eigenvalues -- 1.52433 1.54486 1.58946 1.59728 1.61766 Alpha virt. eigenvalues -- 1.62243 1.64130 1.68657 1.69079 1.71769 Alpha virt. eigenvalues -- 1.73263 1.76233 1.78411 1.79284 1.81143 Alpha virt. eigenvalues -- 1.82552 1.87661 1.92523 1.92617 1.97808 Alpha virt. eigenvalues -- 1.98565 1.98743 2.03035 2.09117 2.12020 Alpha virt. eigenvalues -- 2.17235 2.19241 2.23834 2.24664 2.27501 Alpha virt. eigenvalues -- 2.32485 2.34881 2.37521 2.37642 2.40915 Alpha virt. eigenvalues -- 2.49285 2.55801 2.58632 2.61394 2.61733 Alpha virt. eigenvalues -- 2.64256 2.64341 2.65526 2.66882 2.71509 Alpha virt. eigenvalues -- 2.74102 2.75979 2.76852 2.79692 2.83302 Alpha virt. eigenvalues -- 2.83357 2.83904 2.84903 2.87306 2.93170 Alpha virt. eigenvalues -- 2.98545 2.99038 3.05743 3.06327 3.09326 Alpha virt. eigenvalues -- 3.10632 3.11635 3.13285 3.17314 3.19567 Alpha virt. eigenvalues -- 3.20605 3.26058 3.27706 3.28980 3.29810 Alpha virt. eigenvalues -- 3.31769 3.34654 3.35632 3.37573 3.38530 Alpha virt. eigenvalues -- 3.40851 3.43112 3.44680 3.46412 3.47791 Alpha virt. eigenvalues -- 3.50113 3.53641 3.55023 3.56065 3.56538 Alpha virt. eigenvalues -- 3.57360 3.59263 3.61302 3.63059 3.64979 Alpha virt. eigenvalues -- 3.66526 3.68665 3.69960 3.73290 3.77436 Alpha virt. eigenvalues -- 3.78406 3.78863 3.86159 3.88406 3.91795 Alpha virt. eigenvalues -- 3.93646 3.96012 3.98134 4.03458 4.10115 Alpha virt. eigenvalues -- 4.11970 4.16902 4.18965 4.29518 4.36228 Alpha virt. eigenvalues -- 4.46185 4.57297 4.65397 4.79163 4.89831 Alpha virt. eigenvalues -- 4.99661 5.07763 5.27424 5.39528 5.55670 Alpha virt. eigenvalues -- 5.95733 6.05273 6.81419 6.82347 6.87361 Alpha virt. eigenvalues -- 6.93332 7.01870 7.05092 7.24915 7.27579 Alpha virt. eigenvalues -- 7.29581 7.32597 23.66563 23.93431 24.00287 Alpha virt. eigenvalues -- 24.01789 24.08777 24.11800 24.18180 24.19889 Alpha virt. eigenvalues -- 49.97897 50.04864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584347 -0.166293 0.029623 -0.070143 0.032069 0.004408 2 C -0.166293 6.128215 -1.149221 0.904645 0.013563 0.061082 3 C 0.029623 -1.149221 7.193563 -0.968459 0.056362 -0.450174 4 C -0.070143 0.904645 -0.968459 7.846832 -0.260821 0.518088 5 C 0.032069 0.013563 0.056362 -0.260821 6.679760 -0.860361 6 C 0.004408 0.061082 -0.450174 0.518088 -0.860361 6.217222 7 C -0.000918 0.014021 0.058351 -0.384927 0.610089 -0.155061 8 C -0.103998 -0.364084 0.477408 -0.932421 -0.423462 0.295422 9 H 0.004190 0.003677 -0.083251 0.019777 -0.011054 0.034987 10 H 0.000027 0.002175 0.025438 -0.009399 0.019836 -0.068095 11 H -0.000009 0.000928 -0.008022 0.016896 -0.069935 0.460269 12 O 0.001384 0.004965 0.040560 -0.145858 0.461440 -0.285651 13 H 0.000625 -0.000454 -0.004332 0.025549 -0.113132 0.084194 14 H -0.014055 0.019853 -0.008946 0.407629 -0.092527 -0.006912 15 O -0.009552 0.259686 -0.049956 -0.174333 0.009382 -0.013730 16 H 0.438922 -0.049109 -0.000930 -0.009476 -0.002213 -0.000350 17 H 0.385057 -0.021641 -0.019232 0.004775 0.011368 0.000904 18 H 0.385057 -0.021641 -0.019232 0.004775 0.011368 0.000904 7 8 9 10 11 12 1 C -0.000918 -0.103998 0.004190 0.000027 -0.000009 0.001384 2 C 0.014021 -0.364084 0.003677 0.002175 0.000928 0.004965 3 C 0.058351 0.477408 -0.083251 0.025438 -0.008022 0.040560 4 C -0.384927 -0.932421 0.019777 -0.009399 0.016896 -0.145858 5 C 0.610089 -0.423462 -0.011054 0.019836 -0.069935 0.461440 6 C -0.155061 0.295422 0.034987 -0.068095 0.460269 -0.285651 7 C 5.704774 0.078391 -0.094850 0.439357 -0.064820 -0.000984 8 C 0.078391 6.435242 0.467316 -0.072720 0.009218 -0.005061 9 H -0.094850 0.467316 0.531862 -0.005068 -0.000330 0.000194 10 H 0.439357 -0.072720 -0.005068 0.582741 -0.005938 -0.000541 11 H -0.064820 0.009218 -0.000330 -0.005938 0.560509 0.001614 12 O -0.000984 -0.005061 0.000194 -0.000541 0.001614 8.119088 13 H -0.004515 0.004988 -0.000010 0.000047 -0.000321 0.257571 14 H 0.001305 0.016323 -0.000396 0.000111 -0.000371 -0.010280 15 O 0.046186 0.101386 0.007796 0.000195 0.000007 -0.000053 16 H 0.001637 0.001405 -0.000019 -0.000001 -0.000000 0.000004 17 H 0.000021 0.003427 0.000008 -0.000000 -0.000000 0.000046 18 H 0.000021 0.003427 0.000008 -0.000000 -0.000000 0.000046 13 14 15 16 17 18 1 C 0.000625 -0.014055 -0.009552 0.438922 0.385057 0.385057 2 C -0.000454 0.019853 0.259686 -0.049109 -0.021641 -0.021641 3 C -0.004332 -0.008946 -0.049956 -0.000930 -0.019232 -0.019232 4 C 0.025549 0.407629 -0.174333 -0.009476 0.004775 0.004775 5 C -0.113132 -0.092527 0.009382 -0.002213 0.011368 0.011368 6 C 0.084194 -0.006912 -0.013730 -0.000350 0.000904 0.000904 7 C -0.004515 0.001305 0.046186 0.001637 0.000021 0.000021 8 C 0.004988 0.016323 0.101386 0.001405 0.003427 0.003427 9 H -0.000010 -0.000396 0.007796 -0.000019 0.000008 0.000008 10 H 0.000047 0.000111 0.000195 -0.000001 -0.000000 -0.000000 11 H -0.000321 -0.000371 0.000007 -0.000000 -0.000000 -0.000000 12 O 0.257571 -0.010280 -0.000053 0.000004 0.000046 0.000046 13 H 0.464231 0.012103 -0.000018 0.000003 -0.000014 -0.000014 14 H 0.012103 0.596807 0.000189 0.000042 -0.000816 -0.000816 15 O -0.000018 0.000189 8.272763 0.004598 0.002294 0.002294 16 H 0.000003 0.000042 0.004598 0.505192 -0.021260 -0.021260 17 H -0.000014 -0.000816 0.002294 -0.021260 0.551796 -0.034833 18 H -0.000014 -0.000816 0.002294 -0.021260 -0.034833 0.551796 Mulliken charges: 1 1 C -0.500741 2 C 0.359633 3 C 0.880450 4 C -0.793128 5 C -0.071734 6 C 0.162853 7 C -0.248078 8 C 0.007792 9 H 0.125165 10 H 0.091834 11 H 0.100303 12 O -0.438484 13 H 0.273498 14 H 0.080757 15 O -0.459134 16 H 0.152816 17 H 0.138100 18 H 0.138100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071727 2 C 0.359633 3 C 0.880450 4 C -0.712371 5 C -0.071734 6 C 0.263157 7 C -0.156244 8 C 0.132957 12 O -0.164986 15 O -0.459134 Electronic spatial extent (au): = 1570.5210 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9722 Y= -2.4210 Z= -0.0000 Tot= 3.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1488 YY= -70.5627 ZZ= -61.0444 XY= -0.9993 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4365 YY= -10.9774 ZZ= -1.4591 XY= -0.9993 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2569 YYY= -29.2788 ZZZ= -0.0000 XYY= 11.8176 XXY= -8.3504 XXZ= -0.0000 XZZ= 5.9287 YZZ= 2.8395 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.0342 YYYY= -1440.8070 ZZZZ= -73.8096 XXXY= -146.4971 XXXZ= -0.0000 YYYX= -165.7935 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -269.0932 XXZZ= -140.3603 YYZZ= -226.8000 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -50.3620 N-N= 4.864144523150D+02 E-N=-2.046829394117D+03 KE= 4.584361078383D+02 Symmetry A' KE= 4.416071447183D+02 Symmetry A" KE= 1.682896312005D+01 B after Tr= -0.027110 0.000000 -0.008820 Rot= 1.000000 -0.000000 -0.000718 -0.000000 Ang= -0.08 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 O,5,B11,6,A10,7,D9,0 H,12,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 O,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51650005 B2=1.50017704 B3=1.39863128 B4=1.39147558 B5=1.39246764 B6=1.38973161 B7=1.39673805 B8=1.08140072 B9=1.08340344 B10=1.08277736 B11=1.36867654 B12=0.96386694 B13=1.08418101 B14=1.21515912 B15=1.08769206 B16=1.09318401 B17=1.09318401 A1=119.08748326 A2=121.98438253 A3=120.25245371 A4=120.10800921 A5=119.54352299 A6=119.46272326 A7=118.66528109 A8=119.90589357 A9=119.03040782 A10=117.29726386 A11=109.94814293 A12=119.1657025 A13=120.32272672 A14=108.6604924 A15=110.97286622 A16=110.97286622 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=-59.76158817 D15=59.76158817 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\14-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O2 3-hydroxyacetophenone conformer 4\\0,1\C,-0.0926543482,0.,0.0158220444\C,-0.0123056224,0.,1. 5301920408\C,1.3354660406,0.,2.1890112176\C,2.5220218198,0.,1.44856889 02\C,3.753095212,0.,2.0971539696\C,3.8096020422,0.,3.4884746047\C,2.62 93652191,0.,4.2222286356\C,1.3964526486,0.,3.5844171865\H,0.4711465996 ,0.,4.1440923064\H,2.6776129156,0.,5.3045572243\H,4.7768845652,0.,3.97 50661608\O,4.9428812194,0.,1.4206299587\H,4.780897056,0.,0.4704717543\ H,2.4958466548,0.,0.3647038923\O,-1.0272470974,0.,2.1984026969\H,-1.14 01592412,0.,-0.2771071545\H,0.3999467778,0.8818732439,-0.4021432617\H, 0.3999467778,-0.8818732439,-0.4021432617\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-460.2603367\RMSD=4.336e-09\RMSF=3.726e-05\Dipole=0.8742912 ,0.,-0.8630636\Quadrupole=-8.1445049,-1.0848039,9.2293088,0.,0.9200059 ,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 30 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:05:36 2026. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385038/Gau-106376.chk" ---------------------------------------- C8H8O2 3-hydroxyacetophenone conformer 4 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0926543482,0.,0.0158220444 C,0,-0.0123056224,0.,1.5301920408 C,0,1.3354660406,0.,2.1890112176 C,0,2.5220218198,0.,1.4485688902 C,0,3.753095212,0.,2.0971539696 C,0,3.8096020422,0.,3.4884746047 C,0,2.6293652191,0.,4.2222286356 C,0,1.3964526486,0.,3.5844171865 H,0,0.4711465996,0.,4.1440923064 H,0,2.6776129156,0.,5.3045572243 H,0,4.7768845652,0.,3.9750661608 O,0,4.9428812194,0.,1.4206299587 H,0,4.780897056,0.,0.4704717543 H,0,2.4958466548,0.,0.3647038923 O,0,-1.0272470974,0.,2.1984026969 H,0,-1.1401592412,0.,-0.2771071545 H,0,0.3999467778,0.8818732439,-0.4021432617 H,0,0.3999467778,-0.8818732439,-0.4021432617 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5002 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2152 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3986 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3967 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3925 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3687 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3881 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(12,13) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.6605 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9729 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9729 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.3291 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.3291 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.5498 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0875 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.3227 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.5898 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9844 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5529 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4627 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2525 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.5818 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 119.1657 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.108 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 122.5947 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.2973 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.5435 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.0304 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.4261 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.7773 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3168 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9059 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.856 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.6653 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.4787 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 109.9481 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -59.7616 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 120.2384 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.7616 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -120.2384 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.092654 0.000000 0.015822 2 6 0 -0.012306 0.000000 1.530192 3 6 0 1.335466 0.000000 2.189011 4 6 0 2.522022 0.000000 1.448569 5 6 0 3.753095 0.000000 2.097154 6 6 0 3.809602 0.000000 3.488475 7 6 0 2.629365 0.000000 4.222229 8 6 0 1.396453 0.000000 3.584417 9 1 0 0.471147 0.000000 4.144092 10 1 0 2.677613 0.000000 5.304557 11 1 0 4.776885 0.000000 3.975066 12 8 0 4.942881 0.000000 1.420630 13 1 0 4.780897 0.000000 0.470472 14 1 0 2.495847 0.000000 0.364704 15 8 0 -1.027247 0.000000 2.198403 16 1 0 -1.140159 0.000000 -0.277107 17 1 0 0.399947 0.881873 -0.402143 18 1 0 0.399947 -0.881873 -0.402143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516500 0.000000 3 C 2.600438 1.500177 0.000000 4 C 2.981492 2.535642 1.398631 0.000000 5 C 4.372840 3.807846 2.419374 1.391476 0.000000 6 C 5.223688 4.294397 2.794630 2.412277 1.392468 7 C 5.010314 3.771669 2.410010 2.775736 2.403895 8 C 3.866822 2.490871 1.396738 2.414281 2.786703 9 H 4.166592 2.658233 2.137613 3.387025 3.867964 10 H 5.970352 4.634813 3.392342 3.859126 3.382913 11 H 6.275988 5.377151 3.877287 3.386384 2.138855 12 O 5.227820 4.956398 3.688340 2.421021 1.368677 13 H 4.894712 4.908951 3.850243 2.461542 1.924181 14 H 2.611907 2.765717 2.162078 1.084181 2.140574 15 O 2.374262 1.215159 2.362732 3.627611 4.781414 16 H 1.087692 2.130348 3.494347 4.048398 5.438847 17 H 1.093184 2.163694 2.892573 2.950600 4.274084 18 H 1.093184 2.163694 2.892573 2.950600 4.274084 6 7 8 9 10 6 C 0.000000 7 C 1.389732 0.000000 8 C 2.415056 1.388120 0.000000 9 H 3.402223 2.159633 1.081401 0.000000 10 H 2.139990 1.083403 2.144820 2.493025 0.000000 11 H 1.082777 2.161696 3.402929 4.309054 2.484852 12 O 2.358030 3.633361 4.154411 5.235805 4.496257 13 H 3.170450 4.324901 4.599035 5.662988 5.271830 14 H 3.388790 3.859835 3.402238 4.287562 4.943196 15 O 5.005936 4.179316 2.792017 2.455787 4.834685 16 H 6.219304 5.869697 4.620148 4.705668 6.762423 17 H 5.247891 5.208918 4.202783 4.631525 6.207406 18 H 5.247891 5.208918 4.202783 4.631525 6.207406 11 12 13 14 15 11 H 0.000000 12 O 2.559824 0.000000 13 H 3.504597 0.963867 0.000000 14 H 4.270580 2.665138 2.287497 0.000000 15 O 6.069965 6.020578 6.059726 3.971730 0.000000 16 H 7.286452 6.315512 5.968063 3.692216 2.478084 17 H 6.252619 4.973777 4.553228 2.399698 3.094741 18 H 6.252619 4.973777 4.553228 2.399698 3.094741 16 17 18 16 H 0.000000 17 H 1.779118 0.000000 18 H 1.779118 1.763746 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299263 1.801880 0.000000 2 6 0 0.784121 1.866048 0.000000 3 6 0 0.000000 0.587109 0.000000 4 6 0 0.624132 -0.664541 0.000000 5 6 0 -0.138693 -1.828286 0.000000 6 6 0 -1.529075 -1.752097 0.000000 7 6 0 -2.147151 -0.507374 0.000000 8 6 0 -1.394875 0.659227 0.000000 9 1 0 -1.863929 1.633607 0.000000 10 1 0 -3.229157 -0.452376 0.000000 11 1 0 -2.105532 -2.668669 0.000000 12 8 0 0.421504 -3.077067 0.000000 13 1 0 1.382767 -3.006264 0.000000 14 1 0 1.705567 -0.741657 0.000000 15 8 0 0.215557 2.939987 0.000000 16 1 0 2.690574 2.816744 0.000000 17 1 0 2.668440 1.271729 0.881873 18 1 0 2.668440 1.271729 -0.881873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5551333 0.9492794 0.6951221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4144523150 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.09D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385038/Gau-106376.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -460.260336721 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.18201865D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1950503740. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.88D-14 1.85D-09 XBig12= 1.69D+02 8.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.88D-14 1.85D-09 XBig12= 4.89D+01 1.01D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 6.52D-01 9.17D-02. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 3.43D-03 8.25D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 8.85D-06 3.45D-04. 48 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 1.36D-08 1.14D-05. 19 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 1.21D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 1.26D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 340 with 54 vectors. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17166 -19.11637 -10.26892 -10.25257 -10.19699 Alpha occ. eigenvalues -- -10.19507 -10.18957 -10.18806 -10.18087 -10.18062 Alpha occ. eigenvalues -- -1.08143 -1.05094 -0.87483 -0.78816 -0.75977 Alpha occ. eigenvalues -- -0.74421 -0.65636 -0.63247 -0.57678 -0.53552 Alpha occ. eigenvalues -- -0.52106 -0.48842 -0.46998 -0.45644 -0.45233 Alpha occ. eigenvalues -- -0.43589 -0.42910 -0.41024 -0.40156 -0.38060 Alpha occ. eigenvalues -- -0.37610 -0.36966 -0.34888 -0.27646 -0.26286 Alpha occ. eigenvalues -- -0.24552 Alpha virt. eigenvalues -- -0.07165 -0.02021 -0.01746 0.00917 0.01354 Alpha virt. eigenvalues -- 0.02391 0.03559 0.03824 0.04333 0.04942 Alpha virt. eigenvalues -- 0.06163 0.06576 0.06695 0.08351 0.08463 Alpha virt. eigenvalues -- 0.09593 0.10003 0.10536 0.11134 0.12693 Alpha virt. eigenvalues -- 0.13191 0.13510 0.13983 0.14354 0.14989 Alpha virt. eigenvalues -- 0.16129 0.16221 0.17246 0.17314 0.17573 Alpha virt. eigenvalues -- 0.18610 0.18865 0.19875 0.20482 0.20637 Alpha virt. eigenvalues -- 0.21430 0.22019 0.22528 0.23152 0.23756 Alpha virt. eigenvalues -- 0.24580 0.24843 0.25288 0.26735 0.27022 Alpha virt. eigenvalues -- 0.27350 0.28708 0.29571 0.30051 0.30498 Alpha virt. eigenvalues -- 0.31034 0.32171 0.33079 0.35212 0.35388 Alpha virt. eigenvalues -- 0.36255 0.37616 0.41175 0.41252 0.41281 Alpha virt. eigenvalues -- 0.44477 0.47344 0.47827 0.48225 0.50517 Alpha virt. eigenvalues -- 0.51350 0.51955 0.52394 0.52646 0.53667 Alpha virt. eigenvalues -- 0.54531 0.54575 0.55605 0.55991 0.59204 Alpha virt. eigenvalues -- 0.59444 0.60252 0.60310 0.61970 0.62399 Alpha virt. eigenvalues -- 0.63929 0.64372 0.65519 0.67374 0.68148 Alpha virt. eigenvalues -- 0.68382 0.69742 0.71114 0.72432 0.72725 Alpha virt. eigenvalues -- 0.73970 0.75250 0.77073 0.77560 0.78378 Alpha virt. eigenvalues -- 0.80294 0.80944 0.81210 0.82034 0.82985 Alpha virt. eigenvalues -- 0.84522 0.86798 0.86995 0.88500 0.89794 Alpha virt. eigenvalues -- 0.95956 0.98340 0.99119 1.01374 1.03116 Alpha virt. eigenvalues -- 1.05563 1.05655 1.05996 1.08066 1.11039 Alpha virt. eigenvalues -- 1.11190 1.13357 1.13929 1.14410 1.14835 Alpha virt. eigenvalues -- 1.16524 1.17761 1.18329 1.20235 1.21805 Alpha virt. eigenvalues -- 1.23172 1.28099 1.29287 1.30787 1.31160 Alpha virt. eigenvalues -- 1.31922 1.32664 1.33912 1.35403 1.35637 Alpha virt. eigenvalues -- 1.37055 1.40105 1.44048 1.48254 1.49973 Alpha virt. eigenvalues -- 1.52433 1.54486 1.58946 1.59728 1.61766 Alpha virt. eigenvalues -- 1.62243 1.64130 1.68657 1.69079 1.71769 Alpha virt. eigenvalues -- 1.73263 1.76233 1.78411 1.79284 1.81143 Alpha virt. eigenvalues -- 1.82552 1.87661 1.92523 1.92617 1.97808 Alpha virt. eigenvalues -- 1.98565 1.98743 2.03035 2.09117 2.12020 Alpha virt. eigenvalues -- 2.17235 2.19241 2.23834 2.24664 2.27501 Alpha virt. eigenvalues -- 2.32485 2.34881 2.37521 2.37642 2.40915 Alpha virt. eigenvalues -- 2.49285 2.55801 2.58632 2.61394 2.61733 Alpha virt. eigenvalues -- 2.64256 2.64341 2.65526 2.66882 2.71509 Alpha virt. eigenvalues -- 2.74102 2.75979 2.76852 2.79692 2.83302 Alpha virt. eigenvalues -- 2.83357 2.83904 2.84903 2.87306 2.93170 Alpha virt. eigenvalues -- 2.98545 2.99038 3.05743 3.06327 3.09326 Alpha virt. eigenvalues -- 3.10632 3.11635 3.13285 3.17314 3.19567 Alpha virt. eigenvalues -- 3.20605 3.26058 3.27706 3.28980 3.29810 Alpha virt. eigenvalues -- 3.31769 3.34654 3.35632 3.37573 3.38530 Alpha virt. eigenvalues -- 3.40851 3.43112 3.44680 3.46412 3.47791 Alpha virt. eigenvalues -- 3.50113 3.53641 3.55023 3.56065 3.56538 Alpha virt. eigenvalues -- 3.57360 3.59263 3.61302 3.63059 3.64979 Alpha virt. eigenvalues -- 3.66526 3.68665 3.69960 3.73290 3.77436 Alpha virt. eigenvalues -- 3.78406 3.78863 3.86159 3.88406 3.91795 Alpha virt. eigenvalues -- 3.93646 3.96012 3.98134 4.03458 4.10115 Alpha virt. eigenvalues -- 4.11970 4.16902 4.18965 4.29518 4.36228 Alpha virt. eigenvalues -- 4.46185 4.57297 4.65397 4.79163 4.89831 Alpha virt. eigenvalues -- 4.99661 5.07763 5.27424 5.39528 5.55670 Alpha virt. eigenvalues -- 5.95733 6.05273 6.81419 6.82347 6.87361 Alpha virt. eigenvalues -- 6.93332 7.01870 7.05092 7.24915 7.27579 Alpha virt. eigenvalues -- 7.29581 7.32597 23.66563 23.93431 24.00287 Alpha virt. eigenvalues -- 24.01789 24.08777 24.11800 24.18180 24.19889 Alpha virt. eigenvalues -- 49.97897 50.04865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584347 -0.166293 0.029623 -0.070143 0.032069 0.004408 2 C -0.166293 6.128214 -1.149221 0.904645 0.013563 0.061082 3 C 0.029623 -1.149221 7.193563 -0.968459 0.056362 -0.450174 4 C -0.070143 0.904645 -0.968459 7.846831 -0.260821 0.518088 5 C 0.032069 0.013563 0.056362 -0.260821 6.679759 -0.860361 6 C 0.004408 0.061082 -0.450174 0.518088 -0.860361 6.217222 7 C -0.000918 0.014021 0.058351 -0.384928 0.610089 -0.155061 8 C -0.103998 -0.364084 0.477408 -0.932421 -0.423462 0.295422 9 H 0.004190 0.003677 -0.083251 0.019777 -0.011054 0.034987 10 H 0.000027 0.002175 0.025438 -0.009399 0.019836 -0.068095 11 H -0.000009 0.000928 -0.008022 0.016896 -0.069935 0.460269 12 O 0.001384 0.004965 0.040560 -0.145858 0.461440 -0.285651 13 H 0.000625 -0.000454 -0.004332 0.025549 -0.113132 0.084194 14 H -0.014055 0.019853 -0.008946 0.407629 -0.092527 -0.006912 15 O -0.009552 0.259686 -0.049956 -0.174333 0.009382 -0.013730 16 H 0.438922 -0.049109 -0.000930 -0.009476 -0.002213 -0.000350 17 H 0.385057 -0.021641 -0.019232 0.004775 0.011368 0.000904 18 H 0.385057 -0.021641 -0.019232 0.004775 0.011368 0.000904 7 8 9 10 11 12 1 C -0.000918 -0.103998 0.004190 0.000027 -0.000009 0.001384 2 C 0.014021 -0.364084 0.003677 0.002175 0.000928 0.004965 3 C 0.058351 0.477408 -0.083251 0.025438 -0.008022 0.040560 4 C -0.384928 -0.932421 0.019777 -0.009399 0.016896 -0.145858 5 C 0.610089 -0.423462 -0.011054 0.019836 -0.069935 0.461440 6 C -0.155061 0.295422 0.034987 -0.068095 0.460269 -0.285651 7 C 5.704774 0.078391 -0.094850 0.439357 -0.064820 -0.000984 8 C 0.078391 6.435243 0.467316 -0.072720 0.009218 -0.005061 9 H -0.094850 0.467316 0.531862 -0.005068 -0.000330 0.000194 10 H 0.439357 -0.072720 -0.005068 0.582741 -0.005938 -0.000541 11 H -0.064820 0.009218 -0.000330 -0.005938 0.560509 0.001614 12 O -0.000984 -0.005061 0.000194 -0.000541 0.001614 8.119088 13 H -0.004515 0.004988 -0.000010 0.000047 -0.000321 0.257571 14 H 0.001305 0.016323 -0.000396 0.000111 -0.000371 -0.010280 15 O 0.046186 0.101386 0.007796 0.000195 0.000007 -0.000053 16 H 0.001637 0.001405 -0.000019 -0.000001 -0.000000 0.000004 17 H 0.000021 0.003427 0.000008 -0.000000 -0.000000 0.000046 18 H 0.000021 0.003427 0.000008 -0.000000 -0.000000 0.000046 13 14 15 16 17 18 1 C 0.000625 -0.014055 -0.009552 0.438922 0.385057 0.385057 2 C -0.000454 0.019853 0.259686 -0.049109 -0.021641 -0.021641 3 C -0.004332 -0.008946 -0.049956 -0.000930 -0.019232 -0.019232 4 C 0.025549 0.407629 -0.174333 -0.009476 0.004775 0.004775 5 C -0.113132 -0.092527 0.009382 -0.002213 0.011368 0.011368 6 C 0.084194 -0.006912 -0.013730 -0.000350 0.000904 0.000904 7 C -0.004515 0.001305 0.046186 0.001637 0.000021 0.000021 8 C 0.004988 0.016323 0.101386 0.001405 0.003427 0.003427 9 H -0.000010 -0.000396 0.007796 -0.000019 0.000008 0.000008 10 H 0.000047 0.000111 0.000195 -0.000001 -0.000000 -0.000000 11 H -0.000321 -0.000371 0.000007 -0.000000 -0.000000 -0.000000 12 O 0.257571 -0.010280 -0.000053 0.000004 0.000046 0.000046 13 H 0.464231 0.012103 -0.000018 0.000003 -0.000014 -0.000014 14 H 0.012103 0.596807 0.000189 0.000042 -0.000816 -0.000816 15 O -0.000018 0.000189 8.272764 0.004598 0.002294 0.002294 16 H 0.000003 0.000042 0.004598 0.505192 -0.021260 -0.021260 17 H -0.000014 -0.000816 0.002294 -0.021260 0.551796 -0.034833 18 H -0.000014 -0.000816 0.002294 -0.021260 -0.034833 0.551796 Mulliken charges: 1 1 C -0.500742 2 C 0.359633 3 C 0.880450 4 C -0.793127 5 C -0.071734 6 C 0.162853 7 C -0.248079 8 C 0.007791 9 H 0.125165 10 H 0.091834 11 H 0.100303 12 O -0.438484 13 H 0.273498 14 H 0.080756 15 O -0.459134 16 H 0.152816 17 H 0.138100 18 H 0.138100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071727 2 C 0.359633 3 C 0.880450 4 C -0.712371 5 C -0.071734 6 C 0.263156 7 C -0.156244 8 C 0.132956 12 O -0.164986 15 O -0.459134 APT charges: 1 1 C -0.116787 2 C 1.003447 3 C -0.210176 4 C -0.115517 5 C 0.512759 6 C -0.095322 7 C 0.036916 8 C -0.115082 9 H 0.083726 10 H 0.034206 11 H 0.060022 12 O -0.698406 13 H 0.280276 14 H 0.042709 15 O -0.753277 16 H 0.020684 17 H 0.014911 18 H 0.014911 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066281 2 C 1.003447 3 C -0.210176 4 C -0.072808 5 C 0.512759 6 C -0.035299 7 C 0.071122 8 C -0.031356 12 O -0.418131 15 O -0.753277 Electronic spatial extent (au): = 1570.5211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9722 Y= -2.4210 Z= 0.0000 Tot= 3.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1488 YY= -70.5627 ZZ= -61.0444 XY= -0.9993 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4365 YY= -10.9774 ZZ= -1.4591 XY= -0.9993 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2569 YYY= -29.2788 ZZZ= 0.0000 XYY= 11.8176 XXY= -8.3504 XXZ= 0.0000 XZZ= 5.9287 YZZ= 2.8395 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.0343 YYYY= -1440.8071 ZZZZ= -73.8096 XXXY= -146.4971 XXXZ= 0.0000 YYYX= -165.7935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -269.0932 XXZZ= -140.3603 YYZZ= -226.8000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -50.3620 N-N= 4.864144523150D+02 E-N=-2.046829385758D+03 KE= 4.584361051302D+02 Symmetry A' KE= 4.416071428181D+02 Symmetry A" KE= 1.682896231216D+01 Exact polarizability: 116.527 7.805 130.142 0.000 -0.000 59.158 Approx polarizability: 181.678 -0.608 208.646 0.000 -0.000 93.039 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 --- -5.3100 -0.0006 -0.0006 -0.0003 0.9766 2.3464 Low frequencies --- 47.5195 145.6744 154.1962 Diagonal vibrational polarizability: 8.3226346 15.1784430 82.8080152 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 -- 47.5192 145.6744 154.1961 Red. masses -- 4.6342 3.8996 1.0800 Frc consts -- 0.0062 0.0488 0.0151 IR Inten -- 3.8318 0.5658 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.31 0.00 -0.00 -0.12 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.04 -0.00 0.00 0.03 0.00 -0.00 0.01 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.26 0.00 -0.00 0.04 4 6 -0.00 0.00 0.06 -0.00 0.00 0.27 0.00 -0.00 0.04 5 6 0.00 0.00 0.05 0.00 0.00 0.02 -0.00 -0.00 0.01 6 6 0.00 -0.00 -0.08 0.00 0.00 -0.17 -0.00 0.00 -0.02 7 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.06 0.00 0.00 -0.01 8 6 -0.00 0.00 -0.11 -0.00 0.00 0.16 0.00 -0.00 0.02 9 1 -0.00 -0.00 -0.16 -0.00 -0.00 0.15 0.00 0.00 0.01 10 1 -0.00 -0.00 -0.26 0.00 -0.00 -0.19 0.00 0.00 -0.03 11 1 0.00 -0.00 -0.10 0.00 -0.00 -0.41 -0.00 0.00 -0.05 12 8 0.00 0.00 0.15 0.00 0.00 -0.11 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.23 0.00 0.00 0.02 -0.00 -0.00 0.02 14 1 -0.00 0.00 0.14 -0.00 0.00 0.38 0.00 -0.00 0.05 15 8 0.00 0.00 0.33 -0.00 0.00 -0.15 0.00 -0.00 -0.04 16 1 0.00 -0.00 -0.38 0.00 -0.00 -0.47 -0.00 0.00 0.51 17 1 0.20 -0.01 -0.40 0.10 0.27 -0.00 0.06 -0.50 -0.34 18 1 -0.20 0.01 -0.40 -0.10 -0.27 -0.00 -0.06 0.50 -0.34 4 5 6 A' A" A" Frequencies -- 189.3093 233.3455 297.8043 Red. masses -- 4.3386 3.9129 1.1437 Frc consts -- 0.0916 0.1255 0.0598 IR Inten -- 3.2293 2.0117 101.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 6 0.02 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 3 6 0.15 -0.07 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 4 6 0.09 -0.11 -0.00 -0.00 0.00 -0.22 -0.00 -0.00 -0.01 5 6 -0.02 -0.06 0.00 -0.00 0.00 -0.12 -0.00 -0.00 0.02 6 6 -0.02 0.04 -0.00 -0.00 -0.00 -0.25 -0.00 0.00 0.04 7 6 0.06 0.07 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 8 6 0.15 0.00 -0.00 -0.00 -0.00 0.26 0.00 -0.00 -0.01 9 1 0.23 0.04 -0.00 -0.00 -0.00 0.54 0.00 0.00 -0.02 10 1 0.07 0.16 -0.00 -0.00 -0.00 0.06 -0.00 0.00 -0.00 11 1 -0.07 0.08 -0.00 0.00 -0.00 -0.36 -0.00 0.00 0.08 12 8 -0.19 -0.14 0.00 0.00 0.00 0.23 0.00 0.00 -0.09 13 1 -0.18 -0.29 0.00 0.00 0.00 0.47 0.00 0.00 0.99 14 1 0.09 -0.18 0.00 -0.00 0.00 -0.32 -0.00 -0.00 -0.08 15 8 -0.16 -0.08 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 16 1 -0.17 0.38 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 17 1 0.12 0.37 -0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 18 1 0.12 0.37 0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 7 8 9 A' A' A" Frequencies -- 363.8213 383.3129 432.2417 Red. masses -- 4.9805 4.4956 3.0581 Frc consts -- 0.3884 0.3892 0.3366 IR Inten -- 1.0532 12.5569 3.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.25 -0.00 -0.12 -0.10 0.00 0.00 -0.00 0.01 2 6 0.10 0.09 -0.00 -0.08 0.17 0.00 -0.00 0.00 -0.14 3 6 -0.07 0.04 -0.00 -0.00 0.06 0.00 -0.00 0.00 -0.19 4 6 -0.13 -0.01 0.00 0.11 0.04 -0.00 0.00 0.00 0.19 5 6 -0.08 -0.08 0.00 0.13 -0.00 -0.00 0.00 0.00 -0.05 6 6 -0.08 -0.18 -0.00 0.14 -0.01 0.00 0.00 0.00 -0.18 7 6 -0.07 -0.17 -0.00 0.07 -0.09 -0.00 -0.00 -0.00 0.23 8 6 -0.11 -0.11 -0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.06 9 1 -0.24 -0.17 -0.00 -0.06 -0.07 0.00 -0.00 -0.00 -0.03 10 1 -0.07 -0.18 -0.00 0.07 -0.16 -0.00 -0.00 -0.00 0.56 11 1 -0.06 -0.20 -0.00 0.21 -0.06 0.00 0.00 -0.00 -0.30 12 8 -0.01 -0.06 0.00 -0.22 -0.18 -0.00 -0.00 -0.00 0.00 13 1 -0.02 -0.01 0.00 -0.19 -0.54 -0.00 -0.00 -0.00 0.21 14 1 -0.13 -0.02 0.00 0.11 0.10 -0.00 0.00 0.00 0.53 15 8 0.25 0.17 0.00 0.04 0.24 -0.00 -0.00 0.00 0.06 16 1 -0.09 0.34 -0.00 0.15 -0.21 0.00 -0.00 -0.00 0.15 17 1 0.26 0.34 0.00 -0.27 -0.21 -0.00 -0.16 -0.03 0.06 18 1 0.26 0.34 -0.00 -0.27 -0.21 0.00 0.16 0.03 0.06 10 11 12 A' A" A' Frequencies -- 485.5567 506.9252 537.7553 Red. masses -- 4.1100 3.2774 6.4884 Frc consts -- 0.5709 0.4962 1.1055 IR Inten -- 5.7910 7.3811 1.9053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 0.00 -0.00 0.00 0.06 -0.04 0.00 2 6 -0.02 0.17 0.00 -0.00 0.00 -0.24 0.04 0.09 0.00 3 6 0.12 -0.00 0.00 0.00 0.00 -0.11 0.18 -0.03 0.00 4 6 -0.10 -0.15 -0.00 -0.00 -0.00 0.03 0.14 0.02 -0.00 5 6 -0.13 -0.16 -0.00 -0.00 -0.00 0.28 -0.11 0.22 -0.00 6 6 -0.16 -0.07 -0.00 -0.00 -0.00 0.01 -0.12 -0.14 0.00 7 6 0.07 0.08 0.00 0.00 0.00 -0.12 -0.06 -0.19 0.00 8 6 0.16 0.02 -0.00 0.00 0.00 0.17 0.16 -0.30 -0.00 9 1 0.20 0.04 -0.00 0.00 -0.00 0.28 0.13 -0.31 -0.00 10 1 0.08 0.25 0.00 0.00 0.00 -0.43 -0.05 0.03 0.00 11 1 -0.35 0.05 0.00 -0.00 0.00 -0.32 0.12 -0.28 0.00 12 8 0.17 -0.05 0.00 0.00 -0.00 -0.07 -0.16 0.32 0.00 13 1 0.15 0.27 0.00 0.00 0.00 -0.13 -0.16 0.29 0.00 14 1 -0.10 -0.34 0.00 -0.00 -0.00 -0.29 0.12 -0.25 0.00 15 8 -0.05 0.18 -0.00 -0.00 0.00 0.08 -0.08 0.02 -0.00 16 1 0.24 -0.16 -0.00 0.00 -0.00 0.24 0.29 -0.13 0.00 17 1 -0.26 -0.18 -0.01 -0.34 -0.04 0.12 -0.06 -0.14 -0.01 18 1 -0.26 -0.18 0.01 0.34 0.04 0.12 -0.06 -0.14 0.01 13 14 15 A' A" A" Frequencies -- 610.3073 635.1312 694.0541 Red. masses -- 4.3662 2.9330 2.1244 Frc consts -- 0.9582 0.6971 0.6029 IR Inten -- 23.5496 0.0238 22.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.05 -0.00 0.00 0.00 0.04 0.00 -0.00 -0.02 2 6 0.12 0.14 -0.00 0.00 0.00 0.22 -0.00 0.00 -0.05 3 6 -0.02 0.15 0.00 -0.00 0.00 -0.19 0.00 -0.00 0.20 4 6 -0.14 0.09 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.08 5 6 -0.01 -0.03 -0.00 -0.00 -0.00 0.26 0.00 -0.00 0.09 6 6 0.02 -0.08 0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.08 7 6 0.08 -0.05 -0.00 0.00 -0.00 0.07 -0.00 0.00 0.15 8 6 -0.06 0.07 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.12 9 1 -0.24 -0.02 -0.00 -0.00 -0.00 0.13 0.00 0.00 -0.58 10 1 0.08 -0.10 -0.00 0.00 -0.00 0.09 -0.00 0.00 -0.04 11 1 -0.01 -0.06 0.00 0.00 -0.00 -0.47 0.00 0.00 -0.46 12 8 -0.02 -0.07 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.01 13 1 -0.02 -0.12 0.00 -0.00 -0.00 -0.05 0.00 0.00 -0.02 14 1 -0.13 0.12 0.00 -0.00 0.00 -0.20 0.00 -0.00 -0.54 15 8 -0.25 -0.06 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.02 16 1 0.67 -0.19 0.00 0.00 -0.00 -0.27 -0.00 0.00 0.08 17 1 0.14 -0.19 -0.01 0.46 0.02 -0.15 -0.16 -0.01 0.05 18 1 0.14 -0.19 0.01 -0.46 -0.02 -0.15 0.16 0.01 0.05 16 17 18 A' A" A" Frequencies -- 718.3766 810.4281 861.7345 Red. masses -- 6.1440 1.3707 1.6153 Frc consts -- 1.8681 0.5304 0.7067 IR Inten -- 7.3849 27.4091 20.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 2 6 0.00 -0.12 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 0.01 0.14 0.00 -0.00 -0.00 0.07 -0.00 -0.00 0.07 4 6 -0.23 0.09 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.19 5 6 -0.08 0.01 -0.00 -0.00 -0.00 0.09 -0.00 -0.00 0.11 6 6 0.05 -0.21 -0.00 -0.00 -0.00 -0.09 0.00 -0.00 -0.02 7 6 0.44 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 8 6 0.12 0.11 -0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 9 1 -0.16 -0.03 -0.00 0.00 0.00 0.45 0.00 0.00 0.03 10 1 0.45 -0.01 -0.00 0.00 0.00 0.66 0.00 0.00 0.05 11 1 -0.09 -0.12 -0.00 -0.00 0.00 0.49 -0.00 0.00 0.02 12 8 -0.12 0.11 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 13 1 -0.11 0.03 0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.00 14 1 -0.24 0.05 -0.00 -0.00 -0.00 -0.27 0.00 -0.00 0.96 15 8 0.07 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.43 0.09 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.07 17 1 -0.08 0.08 0.01 -0.07 0.00 0.02 -0.10 0.00 0.03 18 1 -0.08 0.08 -0.01 0.07 -0.00 0.02 0.10 -0.00 0.03 19 20 21 A' A" A' Frequencies -- 915.4818 925.8040 957.9342 Red. masses -- 5.3332 1.3794 2.0311 Frc consts -- 2.6335 0.6966 1.0981 IR Inten -- 19.6576 0.0379 32.3645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 0.00 -0.00 0.00 0.02 -0.11 0.15 0.00 2 6 0.12 -0.03 -0.00 0.00 0.00 -0.01 0.17 0.03 -0.00 3 6 0.12 0.25 0.00 -0.00 -0.00 -0.04 0.03 -0.01 0.00 4 6 0.04 0.29 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 5 6 0.00 0.08 0.00 0.00 -0.00 0.05 0.00 -0.01 -0.00 6 6 -0.19 -0.09 -0.00 0.00 0.00 -0.13 0.06 0.02 0.00 7 6 -0.16 0.02 0.00 0.00 -0.00 0.02 -0.05 -0.02 -0.00 8 6 0.11 -0.10 0.00 -0.00 0.00 0.11 -0.06 0.04 -0.00 9 1 0.02 -0.14 -0.00 -0.00 0.00 -0.65 -0.07 0.04 0.00 10 1 -0.15 0.47 -0.00 0.00 -0.00 -0.13 -0.06 -0.21 0.00 11 1 -0.11 -0.16 0.00 0.00 0.00 0.71 0.14 -0.03 -0.00 12 8 0.09 -0.21 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 13 1 0.09 -0.27 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.00 14 1 0.05 0.40 0.00 -0.00 -0.00 -0.03 -0.04 -0.15 0.00 15 8 0.02 -0.12 0.00 0.00 -0.00 0.00 0.04 -0.09 0.00 16 1 -0.20 0.01 -0.00 0.00 -0.00 -0.04 0.48 -0.09 -0.00 17 1 -0.16 -0.00 0.00 0.09 -0.00 -0.02 -0.49 -0.21 -0.05 18 1 -0.16 -0.00 -0.00 -0.09 0.00 -0.02 -0.49 -0.21 0.05 22 23 24 A" A' A" Frequencies -- 994.1839 1016.8017 1046.4243 Red. masses -- 1.3192 6.2051 1.9030 Frc consts -- 0.7682 3.7799 1.2277 IR Inten -- 0.6939 3.7456 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.16 2 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.21 3 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.01 0.40 -0.04 -0.00 -0.00 -0.00 0.02 5 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.06 -0.22 -0.31 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.13 0.05 -0.01 0.00 -0.00 -0.00 -0.01 8 6 0.00 -0.00 0.09 -0.19 0.35 -0.00 -0.00 0.00 0.03 9 1 0.00 -0.00 -0.54 -0.23 0.35 0.00 -0.00 0.00 -0.15 10 1 0.00 0.00 0.74 0.03 -0.06 -0.00 -0.00 -0.00 0.04 11 1 -0.00 0.00 -0.36 -0.29 -0.28 0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.02 0.41 -0.07 0.00 -0.00 -0.00 -0.09 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 16 1 -0.00 0.00 -0.03 0.06 -0.02 -0.00 0.00 -0.00 0.34 17 1 0.06 -0.00 -0.01 -0.03 -0.01 -0.00 -0.60 0.07 0.15 18 1 -0.06 0.00 -0.01 -0.03 -0.01 0.00 0.60 -0.07 0.15 25 26 27 A' A' A' Frequencies -- 1092.5667 1103.2140 1182.0122 Red. masses -- 1.8491 1.5845 1.1786 Frc consts -- 1.3005 1.1362 0.9702 IR Inten -- 2.7496 9.9718 23.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 -0.00 0.03 0.04 -0.00 0.01 0.01 -0.00 2 6 -0.07 -0.04 0.00 -0.06 -0.02 0.00 -0.03 -0.01 0.00 3 6 -0.11 -0.09 -0.00 -0.05 -0.08 -0.00 0.01 -0.01 -0.00 4 6 0.05 0.06 0.00 -0.08 0.03 0.00 0.01 -0.02 -0.00 5 6 0.01 0.00 0.00 0.05 0.01 0.00 -0.05 0.01 0.00 6 6 -0.07 0.03 -0.00 0.00 -0.11 -0.00 0.05 -0.02 0.00 7 6 0.11 0.03 0.00 -0.06 0.02 0.00 0.02 0.07 0.00 8 6 0.00 -0.10 0.00 0.08 0.06 0.00 -0.04 -0.01 0.00 9 1 -0.13 -0.18 -0.00 0.62 0.32 -0.00 -0.40 -0.19 -0.00 10 1 0.13 0.26 0.00 -0.06 0.20 0.00 0.05 0.58 0.00 11 1 -0.44 0.27 0.00 0.35 -0.34 0.00 0.51 -0.32 -0.00 12 8 0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.03 -0.00 13 1 0.00 -0.01 -0.00 0.01 -0.22 -0.00 -0.02 0.26 -0.00 14 1 0.07 0.45 -0.00 -0.07 0.27 -0.00 0.01 -0.09 -0.00 15 8 0.04 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 16 1 0.48 -0.08 0.00 0.22 -0.03 0.00 0.06 -0.01 0.00 17 1 -0.15 -0.13 -0.05 -0.04 -0.06 -0.03 -0.00 -0.01 -0.01 18 1 -0.15 -0.13 0.05 -0.04 -0.06 0.03 -0.00 -0.01 0.01 28 29 30 A' A' A' Frequencies -- 1195.1379 1231.7077 1305.5527 Red. masses -- 1.3184 2.2950 4.4634 Frc consts -- 1.1095 2.0514 4.4823 IR Inten -- 146.1455 116.3400 210.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.08 0.00 -0.01 -0.06 -0.00 2 6 -0.00 0.00 -0.00 0.19 0.11 -0.00 0.21 0.14 -0.00 3 6 0.01 -0.03 0.00 -0.01 -0.10 0.00 -0.21 -0.20 0.00 4 6 0.04 0.06 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.00 5 6 -0.10 -0.00 0.00 0.06 -0.15 0.00 -0.09 0.30 0.00 6 6 0.03 0.01 -0.00 0.02 -0.04 0.00 -0.07 0.05 0.00 7 6 0.02 -0.02 -0.00 -0.02 0.05 -0.00 0.16 -0.03 -0.00 8 6 0.00 0.01 -0.00 -0.03 -0.03 -0.00 -0.05 -0.04 -0.00 9 1 0.26 0.14 0.00 -0.08 -0.05 0.00 0.30 0.13 0.00 10 1 0.00 -0.36 -0.00 -0.01 0.33 -0.00 0.18 0.10 -0.00 11 1 0.11 -0.03 -0.00 -0.10 0.03 0.00 0.17 -0.09 0.00 12 8 -0.02 -0.08 0.00 -0.04 0.09 0.00 0.07 -0.11 0.00 13 1 -0.07 0.78 -0.00 -0.05 0.06 0.00 0.09 -0.29 0.00 14 1 0.06 0.35 0.00 0.06 0.76 0.00 -0.04 -0.38 0.00 15 8 0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 16 1 0.01 -0.01 -0.00 -0.37 0.05 0.00 -0.42 0.10 0.00 17 1 0.00 0.01 0.01 -0.01 0.12 0.09 -0.13 0.09 0.13 18 1 0.00 0.01 -0.01 -0.01 0.12 -0.09 -0.13 0.09 -0.13 31 32 33 A' A' A' Frequencies -- 1346.2202 1352.3984 1387.1456 Red. masses -- 1.4102 4.6475 1.3229 Frc consts -- 1.5058 5.0082 1.4997 IR Inten -- 3.6504 18.2865 45.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.15 0.00 0.00 2 6 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.05 0.02 0.00 3 6 -0.09 0.08 -0.00 0.20 -0.15 0.00 -0.02 -0.01 -0.00 4 6 0.03 0.02 0.00 -0.00 0.25 -0.00 -0.00 -0.01 -0.00 5 6 0.07 -0.05 0.00 -0.18 -0.05 0.00 0.01 0.02 -0.00 6 6 0.06 -0.04 0.00 0.19 -0.13 -0.00 0.00 0.00 -0.00 7 6 -0.01 -0.02 0.00 0.02 0.21 -0.00 0.01 -0.02 -0.00 8 6 -0.04 -0.04 0.00 -0.23 -0.12 -0.00 -0.01 -0.00 0.00 9 1 0.42 0.18 -0.00 0.28 0.13 -0.00 0.07 0.04 -0.00 10 1 0.02 0.49 0.00 0.00 -0.15 -0.00 0.01 0.11 -0.00 11 1 -0.27 0.17 0.00 -0.29 0.17 -0.00 -0.04 0.03 -0.00 12 8 -0.04 -0.00 0.00 0.02 0.03 -0.00 -0.00 -0.01 -0.00 13 1 -0.06 0.39 -0.00 0.05 -0.53 0.00 -0.00 0.04 -0.00 14 1 0.01 -0.48 -0.00 -0.05 -0.39 0.00 -0.00 -0.05 0.00 15 8 0.00 -0.02 0.00 0.00 0.03 -0.00 -0.01 -0.01 -0.00 16 1 -0.09 0.04 0.00 0.03 -0.02 -0.00 0.44 -0.22 -0.00 17 1 -0.08 -0.02 0.02 0.06 0.00 -0.02 0.54 0.06 -0.24 18 1 -0.08 -0.02 -0.02 0.06 0.00 0.02 0.54 0.06 0.24 34 35 36 A' A' A" Frequencies -- 1471.3984 1476.4963 1480.7561 Red. masses -- 1.0562 2.8773 1.0472 Frc consts -- 1.3473 3.6958 1.3528 IR Inten -- 12.3677 72.9064 10.7693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.06 2 6 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 3 6 0.00 0.01 0.00 0.14 -0.16 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.11 0.20 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.09 -0.10 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.09 -0.08 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.03 0.13 -0.00 -0.00 -0.00 -0.00 9 1 0.01 0.01 0.00 -0.39 -0.07 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.01 -0.00 -0.09 0.31 -0.00 0.00 -0.00 -0.00 11 1 -0.01 0.01 0.00 -0.57 0.32 0.00 0.00 -0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.01 -0.00 -0.04 0.34 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.03 -0.00 -0.14 0.03 -0.00 0.00 0.00 -0.01 15 8 0.02 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 16 1 0.40 -0.19 0.00 -0.03 0.01 0.00 -0.00 0.00 0.73 17 1 -0.11 0.51 0.36 -0.03 0.01 0.03 0.31 0.37 0.06 18 1 -0.11 0.51 -0.36 -0.03 0.01 -0.03 -0.31 -0.37 0.06 37 38 39 A' A' A' Frequencies -- 1530.3822 1633.5919 1636.7044 Red. masses -- 2.4472 5.5822 5.6911 Frc consts -- 3.3770 8.7769 8.9823 IR Inten -- 5.2047 74.9213 23.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 0.03 0.04 -0.00 0.02 -0.07 -0.00 -0.01 0.05 -0.00 3 6 -0.13 -0.08 -0.00 0.23 -0.11 0.00 -0.03 -0.19 0.00 4 6 -0.00 0.11 0.00 -0.12 0.13 0.00 0.06 0.33 -0.00 5 6 0.13 -0.04 0.00 0.32 -0.06 0.00 -0.14 -0.24 0.00 6 6 -0.04 -0.09 -0.00 -0.32 0.14 -0.00 -0.00 0.18 -0.00 7 6 -0.04 0.19 -0.00 0.14 -0.04 -0.00 -0.05 -0.31 -0.00 8 6 0.15 -0.02 -0.00 -0.23 -0.05 -0.00 0.16 0.19 -0.00 9 1 -0.35 -0.28 -0.00 0.23 0.17 -0.00 -0.31 -0.02 -0.00 10 1 -0.09 -0.56 -0.00 0.16 -0.03 -0.00 -0.02 0.40 0.00 11 1 -0.01 -0.14 0.00 0.38 -0.32 -0.00 0.21 0.06 0.00 12 8 -0.03 -0.00 0.00 -0.04 -0.01 0.00 0.01 0.04 0.00 13 1 -0.05 0.28 0.00 -0.05 0.37 0.00 0.02 -0.20 0.00 14 1 -0.04 -0.49 -0.00 -0.14 -0.25 0.00 0.01 -0.48 -0.00 15 8 0.00 -0.02 0.00 -0.02 0.06 -0.00 0.01 -0.01 0.00 16 1 0.00 -0.01 -0.00 0.03 -0.02 -0.00 -0.02 0.00 0.00 17 1 0.03 0.02 -0.00 -0.02 0.03 0.03 0.02 0.01 0.00 18 1 0.03 0.02 0.00 -0.02 0.03 -0.03 0.02 0.01 -0.00 40 41 42 A' A' A" Frequencies -- 1740.7369 3031.8733 3086.9442 Red. masses -- 10.6500 1.0377 1.0992 Frc consts -- 19.0137 5.6200 6.1714 IR Inten -- 203.5022 3.2711 7.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 -0.05 0.02 -0.00 0.00 0.00 -0.09 2 6 -0.37 0.63 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.11 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.08 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.04 0.07 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 15 8 0.23 -0.42 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.28 0.10 -0.00 0.13 0.35 -0.00 -0.00 -0.00 -0.02 17 1 0.15 -0.11 -0.11 0.21 -0.31 0.53 0.24 -0.35 0.56 18 1 0.15 -0.11 0.11 0.21 -0.31 -0.53 -0.24 0.35 0.56 43 44 45 A' A' A' Frequencies -- 3140.2266 3165.9146 3172.8715 Red. masses -- 1.1008 1.0891 1.0880 Frc consts -- 6.3954 6.4315 6.4533 IR Inten -- 10.1000 10.2049 6.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.09 0.01 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.00 7 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.08 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 9 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.09 0.17 0.00 10 1 -0.00 -0.00 -0.00 0.08 -0.00 0.00 0.89 -0.05 -0.00 11 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.21 -0.32 -0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 14 1 0.04 -0.00 -0.00 0.99 -0.06 -0.00 -0.08 0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.33 0.87 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 17 1 -0.09 0.11 -0.21 0.01 -0.01 0.02 -0.00 0.00 -0.00 18 1 -0.09 0.11 0.21 0.01 -0.01 -0.02 -0.00 0.00 0.00 46 47 48 A' A' A' Frequencies -- 3192.4745 3206.8263 3827.2498 Red. masses -- 1.0930 1.0927 1.0660 Frc consts -- 6.5633 6.6204 9.2003 IR Inten -- 3.7452 3.4519 59.7194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.04 -0.07 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 7 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.01 -0.00 0.04 -0.08 0.00 0.00 -0.00 0.00 9 1 -0.08 0.16 -0.00 -0.42 0.86 -0.00 -0.00 0.00 0.00 10 1 0.35 -0.02 -0.00 -0.24 0.01 0.00 0.00 0.00 -0.00 11 1 0.49 0.77 0.00 -0.05 -0.08 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 1.00 0.06 -0.00 14 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 706.319785 1901.169716 2596.293699 X 0.321982 0.946746 0.000000 Y 0.946746 -0.321982 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12263 0.04556 0.03336 Rotational constants (GHZ): 2.55513 0.94928 0.69512 Zero-point vibrational energy 370570.4 (Joules/Mol) 88.56844 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.37 209.59 221.85 272.37 335.73 (Kelvin) 428.47 523.46 551.50 621.90 698.61 729.35 773.71 878.10 913.81 998.59 1033.58 1166.03 1239.84 1317.17 1332.03 1378.25 1430.41 1462.95 1505.57 1571.96 1587.28 1700.65 1719.54 1772.15 1878.40 1936.91 1945.80 1995.79 2117.01 2124.35 2130.48 2201.88 2350.37 2354.85 2504.53 4362.19 4441.42 4518.09 4555.05 4565.05 4593.26 4613.91 5506.56 Zero-point correction= 0.141143 (Hartree/Particle) Thermal correction to Energy= 0.150282 Thermal correction to Enthalpy= 0.151226 Thermal correction to Gibbs Free Energy= 0.106677 Sum of electronic and zero-point Energies= -460.119194 Sum of electronic and thermal Energies= -460.110055 Sum of electronic and thermal Enthalpies= -460.109110 Sum of electronic and thermal Free Energies= -460.153660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.303 34.555 93.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.634 Vibrational 92.526 28.593 23.492 Vibration 1 0.595 1.979 4.918 Vibration 2 0.617 1.907 2.728 Vibration 3 0.620 1.898 2.620 Vibration 4 0.633 1.855 2.235 Vibration 5 0.654 1.790 1.853 Vibration 6 0.691 1.678 1.429 Vibration 7 0.737 1.547 1.106 Vibration 8 0.753 1.506 1.026 Vibration 9 0.793 1.400 0.851 Vibration 10 0.842 1.282 0.695 Vibration 11 0.862 1.235 0.641 Vibration 12 0.893 1.167 0.570 Vibration 13 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.855102D-49 -49.067982 -112.983204 Total V=0 0.713083D+16 15.853140 36.503204 Vib (Bot) 0.205103D-62 -62.688029 -144.344521 Vib (Bot) 1 0.435132D+01 0.638621 1.470479 Vib (Bot) 2 0.139364D+01 0.144152 0.331923 Vib (Bot) 3 0.131339D+01 0.118395 0.272613 Vib (Bot) 4 0.105748D+01 0.024271 0.055886 Vib (Bot) 5 0.842819D+00 -0.074265 -0.171002 Vib (Bot) 6 0.639383D+00 -0.194239 -0.447252 Vib (Bot) 7 0.502506D+00 -0.298859 -0.688148 Vib (Bot) 8 0.470596D+00 -0.327352 -0.753756 Vib (Bot) 9 0.402398D+00 -0.395344 -0.910313 Vib (Bot) 10 0.342797D+00 -0.464963 -1.070617 Vib (Bot) 11 0.322217D+00 -0.491851 -1.132530 Vib (Bot) 12 0.295247D+00 -0.529814 -1.219942 Vib (Bot) 13 0.242066D+00 -0.616067 -1.418547 Vib (V=0) 0.171038D+03 2.233093 5.141887 Vib (V=0) 1 0.487995D+01 0.688415 1.585135 Vib (V=0) 2 0.198062D+01 0.296802 0.683412 Vib (V=0) 3 0.190535D+01 0.279974 0.644664 Vib (V=0) 4 0.166973D+01 0.222645 0.512659 Vib (V=0) 5 0.147997D+01 0.170253 0.392023 Vib (V=0) 6 0.131167D+01 0.117825 0.271302 Vib (V=0) 7 0.120888D+01 0.082384 0.189695 Vib (V=0) 8 0.118663D+01 0.074315 0.171117 Vib (V=0) 9 0.114181D+01 0.057595 0.132618 Vib (V=0) 10 0.110623D+01 0.043844 0.100954 Vib (V=0) 11 0.109483D+01 0.039347 0.090600 Vib (V=0) 12 0.108066D+01 0.033691 0.077576 Vib (V=0) 13 0.105551D+01 0.023464 0.054028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.668396D+06 5.825034 13.412636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007022 -0.000000000 0.000006271 2 6 -0.000093073 -0.000000000 -0.000012596 3 6 -0.000018052 -0.000000000 0.000136387 4 6 0.000065709 -0.000000000 -0.000043732 5 6 -0.000015378 -0.000000000 -0.000005397 6 6 -0.000072667 0.000000000 0.000069684 7 6 0.000101057 -0.000000000 -0.000019915 8 6 -0.000031163 -0.000000000 -0.000105704 9 1 0.000006085 0.000000000 0.000014392 10 1 -0.000010007 -0.000000000 0.000001988 11 1 0.000014684 0.000000000 -0.000014831 12 8 0.000043238 0.000000000 -0.000015502 13 1 -0.000011374 0.000000000 0.000016710 14 1 -0.000013227 -0.000000000 0.000007063 15 8 0.000046453 -0.000000000 -0.000042717 16 1 -0.000008017 0.000000000 -0.000002606 17 1 -0.000005645 -0.000000900 0.000005253 18 1 -0.000005645 0.000000900 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136387 RMS 0.000037249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070918 RMS 0.000019390 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 --- 0.00126 0.00369 0.00432 0.01480 0.01603 Eigenvalues --- 0.01763 0.02063 0.02240 0.02455 0.02518 Eigenvalues --- 0.02763 0.03028 0.03483 0.05513 0.05547 Eigenvalues --- 0.10718 0.11362 0.11667 0.11999 0.12416 Eigenvalues --- 0.13020 0.13043 0.16518 0.18087 0.19046 Eigenvalues --- 0.19324 0.19717 0.21262 0.22195 0.25680 Eigenvalues --- 0.29718 0.31638 0.33106 0.33212 0.34135 Eigenvalues --- 0.34866 0.35555 0.35845 0.36201 0.36663 Eigenvalues --- 0.37424 0.41410 0.44273 0.45781 0.46273 Eigenvalues --- 0.50872 0.52828 0.81100 Angle between quadratic step and forces= 31.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010576 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.36D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86577 -0.00001 0.00000 -0.00005 -0.00005 2.86572 R2 2.05544 0.00001 0.00000 0.00003 0.00003 2.05547 R3 2.06582 -0.00001 0.00000 -0.00002 -0.00002 2.06580 R4 2.06582 -0.00001 0.00000 -0.00002 -0.00002 2.06580 R5 2.83492 0.00007 0.00000 0.00028 0.00028 2.83520 R6 2.29632 -0.00006 0.00000 -0.00010 -0.00010 2.29622 R7 2.64303 0.00007 0.00000 0.00024 0.00024 2.64327 R8 2.63945 -0.00007 0.00000 -0.00026 -0.00026 2.63919 R9 2.62951 0.00001 0.00000 -0.00005 -0.00005 2.62946 R10 2.04881 -0.00001 0.00000 -0.00002 -0.00002 2.04878 R11 2.63138 0.00001 0.00000 0.00010 0.00010 2.63149 R12 2.58642 0.00003 0.00000 0.00009 0.00009 2.58651 R13 2.62621 -0.00007 0.00000 -0.00024 -0.00024 2.62597 R14 2.04615 0.00001 0.00000 0.00002 0.00002 2.04618 R15 2.62317 0.00005 0.00000 0.00019 0.00019 2.62335 R16 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 1.82144 -0.00001 0.00000 -0.00002 -0.00002 1.82142 A1 1.89648 0.00000 0.00000 -0.00001 -0.00001 1.89647 A2 1.93684 -0.00000 0.00000 -0.00001 -0.00001 1.93683 A3 1.93684 -0.00000 0.00000 -0.00001 -0.00001 1.93683 A4 1.90815 -0.00000 0.00000 -0.00001 -0.00001 1.90814 A5 1.90815 -0.00000 0.00000 -0.00001 -0.00001 1.90814 A6 1.87710 0.00001 0.00000 0.00007 0.00007 1.87716 A7 2.07847 0.00002 0.00000 0.00003 0.00003 2.07850 A8 2.10003 -0.00002 0.00000 -0.00001 -0.00001 2.10002 A9 2.10469 0.00000 0.00000 -0.00002 -0.00002 2.10467 A10 2.12903 -0.00000 0.00000 -0.00006 -0.00006 2.12897 A11 2.06914 0.00002 0.00000 0.00009 0.00009 2.06923 A12 2.08502 -0.00002 0.00000 -0.00004 -0.00004 2.08498 A13 2.09880 -0.00000 0.00000 -0.00004 -0.00004 2.09876 A14 2.10455 -0.00001 0.00000 -0.00012 -0.00012 2.10443 A15 2.07983 0.00002 0.00000 0.00017 0.00017 2.08000 A16 2.09628 -0.00000 0.00000 0.00002 0.00002 2.09630 A17 2.13968 0.00001 0.00000 0.00006 0.00006 2.13975 A18 2.04722 -0.00001 0.00000 -0.00008 -0.00008 2.04714 A19 2.08643 0.00000 0.00000 0.00000 0.00000 2.08643 A20 2.07747 -0.00002 0.00000 -0.00022 -0.00022 2.07725 A21 2.11928 0.00002 0.00000 0.00022 0.00022 2.11950 A22 2.10796 0.00001 0.00000 -0.00000 -0.00000 2.10796 A23 2.08247 0.00001 0.00000 0.00014 0.00014 2.08261 A24 2.09275 -0.00002 0.00000 -0.00014 -0.00014 2.09261 A25 2.09188 0.00001 0.00000 0.00006 0.00006 2.09194 A26 2.07110 0.00001 0.00000 0.00016 0.00016 2.07126 A27 2.12020 -0.00002 0.00000 -0.00022 -0.00022 2.11998 A28 1.91896 -0.00003 0.00000 -0.00016 -0.00016 1.91880 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04304 -0.00000 0.00000 -0.00003 -0.00003 -1.04307 D4 2.09856 -0.00000 0.00000 -0.00003 -0.00003 2.09852 D5 1.04304 0.00000 0.00000 0.00003 0.00003 1.04307 D6 -2.09856 0.00000 0.00000 0.00003 0.00003 -2.09852 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-6.046540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5002 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.2152 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3986 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.3967 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0842 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3687 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6605 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9729 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9729 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.3291 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.3291 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0875 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.3227 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.5898 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9844 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5529 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4627 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2525 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.5818 -DE/DX = 0.0 ! ! A15 A(5,4,14) 119.1657 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.108 -DE/DX = 0.0 ! ! A17 A(4,5,12) 122.5947 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.2973 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5435 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.0304 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.4261 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7773 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3168 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9059 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.856 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.6653 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.4787 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.9481 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.7616 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.2384 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.7616 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.2384 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122852D+01 0.312259D+01 0.104158D+02 x 0.874291D+00 0.222223D+01 0.741255D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.863066D+00 -0.219369D+01 -0.731738D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101942D+03 0.151063D+02 0.168080D+02 aniso 0.666363D+02 0.987448D+01 0.109868D+02 xx 0.131498D+03 0.194859D+02 0.216810D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.591579D+02 0.876630D+01 0.975382D+01 zx 0.637302D+01 0.944384D+00 0.105077D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.115172D+03 0.170667D+02 0.189893D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10172761 -0.00000000 -0.14561058 6 2.04153224 -0.00000000 -2.04799687 6 4.71681160 -0.00000000 -1.11008801 6 5.29627665 -0.00000000 1.46863807 6 7.80286681 -0.00000000 2.26319256 6 9.74899256 -0.00000000 0.49210015 6 9.16892170 -0.00000000 -2.06924869 6 6.67437874 -0.00000000 -2.88057941 1 6.19863920 -0.00000000 -4.86798309 1 10.68853686 -0.00000000 -3.44123761 1 11.68752410 -0.00000000 1.14695607 8 8.47258038 0.00000000 4.76140630 1 6.97971980 0.00000000 5.80497111 1 3.80389825 0.00000000 2.87235079 8 1.59275809 -0.00000000 -4.30003546 1 -1.88631494 -0.00000000 -1.16545472 1 -0.00985964 -1.66649891 1.07174198 1 -0.00985964 1.66649891 1.07174198 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122852D+01 0.312259D+01 0.104158D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122852D+01 0.312259D+01 0.104158D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101942D+03 0.151063D+02 0.168080D+02 aniso 0.666363D+02 0.987448D+01 0.109868D+02 xx 0.129602D+03 0.192050D+02 0.213684D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.591579D+02 0.876630D+01 0.975382D+01 zx 0.824455D+01 0.122172D+01 0.135934D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.117068D+03 0.173476D+02 0.193018D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\14-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O2 3-hydroxyacetophenone conformer 4\\0,1\C,-0.092654 3482,0.,0.0158220444\C,-0.0123056224,0.,1.5301920408\C,1.3354660406,0. ,2.1890112176\C,2.5220218198,0.,1.4485688902\C,3.753095212,0.,2.097153 9696\C,3.8096020422,0.,3.4884746047\C,2.6293652191,0.,4.2222286356\C,1 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ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 39 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.9 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:08:06 2026.