Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385036/Gau-105106.inp" -scrdir="/scratch/webmo-1704971/385036/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 105108. 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 2 ---------------------------------------- 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 180. 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) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(15,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(15,2,3,8) 180.0 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 1.289302 0.000000 3.636972 5 6 0 2.477243 0.000000 4.355434 6 6 0 3.700862 0.000000 3.684464 7 6 0 3.725416 0.000000 2.295257 8 6 0 2.541048 0.000000 1.569376 9 1 0 2.579205 0.000000 0.488803 10 1 0 4.677715 0.000000 1.778935 11 1 0 4.629018 0.000000 4.247388 12 8 0 2.389382 0.000000 5.720127 13 1 0 1.463766 0.000000 5.989088 14 1 0 0.339158 0.000000 4.154267 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 3.858739 2.482381 1.395073 0.000000 5 C 5.010642 3.768420 2.412145 1.388305 0.000000 6 C 5.222227 4.289527 2.788525 2.412027 1.395508 7 C 4.375720 3.806110 2.411668 2.781159 2.408788 8 C 2.986614 2.541615 1.399078 2.416986 2.786789 9 H 2.625115 2.776105 2.161952 3.402179 3.867975 10 H 5.004560 4.685117 3.395126 3.864407 3.388277 11 H 6.282365 5.374950 3.874045 3.395042 2.154486 12 O 6.199113 4.835969 3.640363 2.355783 1.367519 13 H 6.165370 4.706811 3.749943 2.358577 1.922488 14 H 4.168089 2.660304 2.146453 1.081836 2.147528 15 O 2.374651 1.215020 2.364596 2.780136 4.168065 16 H 1.087770 2.129615 3.493891 4.611034 5.867445 17 H 1.092977 2.162266 2.888637 4.194581 5.210261 18 H 1.092977 2.162266 2.888637 4.194581 5.210261 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 4.996147 4.775893 3.632390 3.981343 5.736186 16 H 6.216693 5.441177 4.053756 3.705534 6.091692 17 H 5.246505 4.276794 2.952760 2.409774 4.775371 18 H 5.246505 4.276794 2.952760 2.409774 4.775371 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 6.058340 4.969373 4.603440 2.452885 0.000000 16 H 7.290310 6.965484 6.810286 4.705980 2.479062 17 H 6.261344 6.451787 6.509466 4.632671 3.094884 18 H 6.261344 6.451787 6.509466 4.632671 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 0.053223 3.131404 0.000000 2 6 0 -0.739891 1.839805 0.000000 3 6 0 0.000000 0.532990 0.000000 4 6 0 -0.751221 -0.642551 0.000000 5 6 0 -0.114855 -1.876419 0.000000 6 6 0 1.278970 -1.944933 0.000000 7 6 0 2.026833 -0.773950 0.000000 8 6 0 1.397394 0.464371 0.000000 9 1 0 1.995348 1.365228 0.000000 10 1 0 3.108526 -0.832274 0.000000 11 1 0 1.775347 -2.910318 0.000000 12 8 0 -0.903838 -2.993385 0.000000 13 1 0 -1.833354 -2.738231 0.000000 14 1 0 -1.831587 -0.586183 0.000000 15 8 0 -1.954678 1.863611 0.000000 16 1 0 -0.642959 3.967212 0.000000 17 1 0 0.697039 3.194232 0.880995 18 1 0 0.697039 3.194232 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5800933 0.9525894 0.6987330 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 486.7244119691 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= 2.30D-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) = -460.260035461 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -- -19.16650 -19.11734 -10.26902 -10.25149 -10.19675 Alpha occ. eigenvalues -- -10.19287 -10.19134 -10.18845 -10.18616 -10.17874 Alpha occ. eigenvalues -- -1.07784 -1.05203 -0.87520 -0.78575 -0.76386 Alpha occ. eigenvalues -- -0.74156 -0.65033 -0.63666 -0.57724 -0.53783 Alpha occ. eigenvalues -- -0.52083 -0.48768 -0.47245 -0.45521 -0.44929 Alpha occ. eigenvalues -- -0.43558 -0.42692 -0.41146 -0.40301 -0.37895 Alpha occ. eigenvalues -- -0.37788 -0.36522 -0.35113 -0.27414 -0.26377 Alpha occ. eigenvalues -- -0.24682 Alpha virt. eigenvalues -- -0.07188 -0.02077 -0.00704 0.00129 0.01565 Alpha virt. eigenvalues -- 0.02513 0.03446 0.04157 0.04279 0.04581 Alpha virt. eigenvalues -- 0.06233 0.06724 0.07085 0.07945 0.08239 Alpha virt. eigenvalues -- 0.09374 0.10216 0.10698 0.11465 0.12872 Alpha virt. eigenvalues -- 0.13604 0.13715 0.13899 0.14275 0.15022 Alpha virt. eigenvalues -- 0.15938 0.15966 0.16710 0.17008 0.17510 Alpha virt. eigenvalues -- 0.18533 0.19166 0.20054 0.20505 0.20736 Alpha virt. eigenvalues -- 0.21459 0.22028 0.22391 0.23215 0.23645 Alpha virt. eigenvalues -- 0.24689 0.25029 0.26133 0.26418 0.27105 Alpha virt. eigenvalues -- 0.27398 0.29086 0.29475 0.29700 0.30532 Alpha virt. eigenvalues -- 0.31279 0.31704 0.32918 0.34200 0.35472 Alpha virt. eigenvalues -- 0.37717 0.38367 0.40036 0.41310 0.42022 Alpha virt. eigenvalues -- 0.44213 0.46386 0.47726 0.49246 0.49995 Alpha virt. eigenvalues -- 0.51198 0.51767 0.52128 0.53383 0.53446 Alpha virt. eigenvalues -- 0.54378 0.55358 0.55575 0.56775 0.59507 Alpha virt. eigenvalues -- 0.59557 0.59995 0.61081 0.61357 0.62348 Alpha virt. eigenvalues -- 0.63502 0.64082 0.65211 0.67960 0.68949 Alpha virt. eigenvalues -- 0.69739 0.70274 0.70815 0.71323 0.72455 Alpha virt. eigenvalues -- 0.74254 0.75113 0.76438 0.77284 0.77924 Alpha virt. eigenvalues -- 0.78787 0.81657 0.82383 0.82465 0.83310 Alpha virt. eigenvalues -- 0.83994 0.85887 0.86632 0.87826 0.90585 Alpha virt. eigenvalues -- 0.96851 0.98679 0.99168 1.00155 1.03438 Alpha virt. eigenvalues -- 1.03640 1.04691 1.07634 1.08904 1.10776 Alpha virt. eigenvalues -- 1.10805 1.13319 1.13524 1.14038 1.14622 Alpha virt. eigenvalues -- 1.17006 1.18474 1.19289 1.20680 1.23456 Alpha virt. eigenvalues -- 1.23501 1.26689 1.27974 1.29509 1.30756 Alpha virt. eigenvalues -- 1.32099 1.32103 1.33200 1.34493 1.38014 Alpha virt. eigenvalues -- 1.38295 1.39961 1.44245 1.48327 1.48707 Alpha virt. eigenvalues -- 1.52679 1.54468 1.58553 1.62209 1.62466 Alpha virt. eigenvalues -- 1.63133 1.63511 1.68145 1.68864 1.72097 Alpha virt. eigenvalues -- 1.72929 1.77156 1.78661 1.79468 1.81006 Alpha virt. eigenvalues -- 1.82102 1.86686 1.91843 1.94699 1.97912 Alpha virt. eigenvalues -- 1.99119 1.99480 2.01918 2.10108 2.10663 Alpha virt. eigenvalues -- 2.17696 2.19716 2.23766 2.24901 2.26017 Alpha virt. eigenvalues -- 2.33581 2.35446 2.37364 2.37411 2.41160 Alpha virt. eigenvalues -- 2.48809 2.56037 2.57128 2.61468 2.61481 Alpha virt. eigenvalues -- 2.63028 2.64432 2.65284 2.69342 2.72663 Alpha virt. eigenvalues -- 2.73986 2.75866 2.76629 2.79685 2.80802 Alpha virt. eigenvalues -- 2.83115 2.84407 2.88021 2.90506 2.92468 Alpha virt. eigenvalues -- 2.94784 3.01418 3.04819 3.05911 3.08963 Alpha virt. eigenvalues -- 3.09535 3.13230 3.13239 3.19342 3.19742 Alpha virt. eigenvalues -- 3.21315 3.25572 3.27787 3.28169 3.29346 Alpha virt. eigenvalues -- 3.31364 3.34559 3.36040 3.37561 3.37748 Alpha virt. eigenvalues -- 3.40016 3.43682 3.45358 3.46234 3.47124 Alpha virt. eigenvalues -- 3.50042 3.53343 3.54306 3.56446 3.56761 Alpha virt. eigenvalues -- 3.59705 3.59779 3.61101 3.63011 3.64045 Alpha virt. eigenvalues -- 3.66234 3.68502 3.69966 3.73580 3.77258 Alpha virt. eigenvalues -- 3.77802 3.80169 3.84413 3.88488 3.91374 Alpha virt. eigenvalues -- 3.93089 3.96114 4.00614 4.03424 4.09811 Alpha virt. eigenvalues -- 4.10502 4.17052 4.19189 4.29546 4.37911 Alpha virt. eigenvalues -- 4.44642 4.57704 4.64778 4.80263 4.89679 Alpha virt. eigenvalues -- 5.00075 5.07591 5.27374 5.39406 5.54860 Alpha virt. eigenvalues -- 5.96966 6.05237 6.81234 6.83073 6.87779 Alpha virt. eigenvalues -- 6.93761 7.01507 7.05005 7.24607 7.28336 Alpha virt. eigenvalues -- 7.30237 7.33247 23.66871 23.93500 23.99620 Alpha virt. eigenvalues -- 24.01927 24.08219 24.14179 24.17221 24.19373 Alpha virt. eigenvalues -- 49.98417 50.04817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765342 -0.392304 0.245233 -0.268227 -0.025131 0.009428 2 C -0.392304 6.339001 -1.304531 0.340221 -0.077871 0.139014 3 C 0.245233 -1.304531 7.453111 -0.379948 -0.284900 -0.533049 4 C -0.268227 0.340221 -0.379948 6.970732 -0.262933 0.321881 5 C -0.025131 -0.077871 -0.284900 -0.262933 6.951996 -0.706385 6 C 0.009428 0.139014 -0.533049 0.321881 -0.706385 6.175056 7 C -0.040328 0.062119 0.088907 -0.268847 0.558623 -0.076986 8 C 0.030327 0.306744 0.072463 -0.903336 -0.472796 0.256224 9 H -0.023242 0.028379 -0.107179 0.024448 -0.004693 0.031954 10 H 0.001767 0.000769 0.032833 -0.003764 0.016511 -0.069867 11 H -0.000123 0.000776 -0.009639 0.001085 -0.086291 0.471464 12 O -0.000822 0.004699 0.041600 -0.149309 0.472147 -0.276743 13 H 0.001228 0.008855 -0.026432 0.027066 -0.111235 0.094309 14 H 0.011301 0.006553 0.000242 0.479059 -0.151174 -0.008081 15 O 0.000688 0.242764 -0.070773 0.059541 0.098003 -0.003940 16 H 0.432696 -0.042895 -0.006423 -0.000452 0.001094 -0.000428 17 H 0.386623 -0.022962 -0.008194 0.011116 -0.000164 0.000754 18 H 0.386623 -0.022962 -0.008194 0.011116 -0.000164 0.000754 7 8 9 10 11 12 1 C -0.040328 0.030327 -0.023242 0.001767 -0.000123 -0.000822 2 C 0.062119 0.306744 0.028379 0.000769 0.000776 0.004699 3 C 0.088907 0.072463 -0.107179 0.032833 -0.009639 0.041600 4 C -0.268847 -0.903336 0.024448 -0.003764 0.001085 -0.149309 5 C 0.558623 -0.472796 -0.004693 0.016511 -0.086291 0.472147 6 C -0.076986 0.256224 0.031954 -0.069867 0.471464 -0.276743 7 C 5.716294 -0.080595 -0.031055 0.416590 -0.056684 -0.012686 8 C -0.080595 7.429493 0.410228 -0.057069 0.021675 0.001413 9 H -0.031055 0.410228 0.584638 -0.005357 -0.000413 0.000212 10 H 0.416590 -0.057069 -0.005357 0.583349 -0.006037 -0.000430 11 H -0.056684 0.021675 -0.000413 -0.006037 0.563002 0.001197 12 O -0.012686 0.001413 0.000212 -0.000430 0.001197 8.101062 13 H -0.002238 -0.003017 -0.000012 0.000041 -0.000267 0.267831 14 H -0.003383 -0.000613 -0.000380 0.000089 -0.000305 -0.009537 15 O 0.001888 -0.162484 0.000270 0.000020 0.000001 -0.000131 16 H 0.000264 -0.003885 0.000156 -0.000001 -0.000000 -0.000000 17 H 0.009111 -0.010440 -0.000881 -0.000004 0.000000 0.000001 18 H 0.009111 -0.010440 -0.000881 -0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001228 0.011301 0.000688 0.432696 0.386623 0.386623 2 C 0.008855 0.006553 0.242764 -0.042895 -0.022962 -0.022962 3 C -0.026432 0.000242 -0.070773 -0.006423 -0.008194 -0.008194 4 C 0.027066 0.479059 0.059541 -0.000452 0.011116 0.011116 5 C -0.111235 -0.151174 0.098003 0.001094 -0.000164 -0.000164 6 C 0.094309 -0.008081 -0.003940 -0.000428 0.000754 0.000754 7 C -0.002238 -0.003383 0.001888 0.000264 0.009111 0.009111 8 C -0.003017 -0.000613 -0.162484 -0.003885 -0.010440 -0.010440 9 H -0.000012 -0.000380 0.000270 0.000156 -0.000881 -0.000881 10 H 0.000041 0.000089 0.000020 -0.000001 -0.000004 -0.000004 11 H -0.000267 -0.000305 0.000001 -0.000000 0.000000 0.000000 12 O 0.267831 -0.009537 -0.000131 -0.000000 0.000001 0.000001 13 H 0.449639 0.013418 -0.000102 -0.000000 0.000000 0.000000 14 H 0.013418 0.544494 0.011366 -0.000035 -0.000006 -0.000006 15 O -0.000102 0.011366 8.282695 0.003806 0.002322 0.002322 16 H -0.000000 -0.000035 0.003806 0.508434 -0.021620 -0.021620 17 H 0.000000 -0.000006 0.002322 -0.021620 0.547577 -0.033752 18 H 0.000000 -0.000006 0.002322 -0.021620 -0.033752 0.547577 Mulliken charges: 1 1 C -0.521080 2 C 0.383630 3 C 0.804872 4 C -0.009450 5 C 0.085363 6 C 0.174642 7 C -0.290106 8 C -0.823894 9 H 0.093808 10 H 0.090565 11 H 0.100559 12 O -0.440506 13 H 0.280915 14 H 0.106997 15 O -0.468257 16 H 0.150908 17 H 0.140517 18 H 0.140517 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089138 2 C 0.383630 3 C 0.804872 4 C 0.097547 5 C 0.085363 6 C 0.275201 7 C -0.199541 8 C -0.730086 12 O -0.159591 15 O -0.468257 Electronic spatial extent (au): = 1570.3302 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1259 Y= 0.1149 Z= 0.0000 Tot= 2.1290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6219 YY= -58.7306 ZZ= -61.0444 XY= 7.5117 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1771 YY= 0.0684 ZZ= -2.2455 XY= 7.5117 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2427 YYY= 22.7171 ZZZ= 0.0000 XYY= 7.4862 XXY= -30.7904 XXZ= 0.0000 XZZ= -6.4731 YZZ= 3.2366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.2643 YYYY= -1431.7193 ZZZZ= -73.7969 XXXY= 126.2490 XXXZ= -0.0000 YYYX= 76.5073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -313.4910 XXZZ= -119.0778 YYZZ= -249.0566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.0858 N-N= 4.867244119691D+02 E-N=-2.047464234964D+03 KE= 4.584343312224D+02 Symmetry A' KE= 4.416113947734D+02 Symmetry A" KE= 1.682293644900D+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 -0.000190136 -0.000000000 0.000121404 2 6 0.001602532 -0.000000000 -0.001069054 3 6 -0.003021037 -0.000000000 -0.001962150 4 6 0.005567763 -0.000000000 -0.009628282 5 6 -0.017291748 -0.000000000 0.001077528 6 6 0.004657322 -0.000000000 0.008427062 7 6 -0.002429814 -0.000000000 0.001589005 8 6 -0.000858563 -0.000000000 -0.000025636 9 1 -0.000298689 -0.000000000 -0.000024712 10 1 -0.000002275 0.000000000 0.000441642 11 1 -0.002089967 -0.000000000 0.000496600 12 8 0.017047748 0.000000000 0.002560578 13 1 0.000627473 0.000000000 -0.001856650 14 1 -0.002488669 -0.000000000 -0.001245071 15 8 -0.000838393 -0.000000000 0.001083911 16 1 0.000008065 -0.000000000 -0.000068479 17 1 -0.000000806 -0.000024505 0.000041152 18 1 -0.000000806 0.000024505 0.000041152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017291748 RMS 0.003986166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021887804 RMS 0.003550802 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=-4.01577229D-03 EMin= 5.58647898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03563841 RMS(Int)= 0.00084231 Iteration 2 RMS(Cart)= 0.00113784 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 1.62D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 -0.00014 0.00000 -0.00044 -0.00044 2.86376 R2 2.05559 0.00001 0.00000 0.00004 0.00004 2.05563 R3 2.06543 -0.00004 0.00000 -0.00010 -0.00010 2.06533 R4 2.06543 -0.00004 0.00000 -0.00010 -0.00010 2.06533 R5 2.83786 -0.00058 0.00000 -0.00178 -0.00178 2.83609 R6 2.29605 0.00127 0.00000 0.00130 0.00130 2.29735 R7 2.63631 -0.00028 0.00000 -0.00045 -0.00045 2.63585 R8 2.64387 -0.00162 0.00000 -0.00350 -0.00350 2.64037 R9 2.62352 0.00559 0.00000 0.01179 0.01179 2.63530 R10 2.04437 0.00159 0.00000 0.00440 0.00440 2.04877 R11 2.63713 -0.00452 0.00000 -0.00966 -0.00966 2.62747 R12 2.58424 -0.00043 0.00000 -0.00084 -0.00084 2.58340 R13 2.62563 0.00001 0.00000 -0.00014 -0.00014 2.62550 R14 2.05134 -0.00153 0.00000 -0.00428 -0.00428 2.04706 R15 2.62504 0.00146 0.00000 0.00289 0.00289 2.62793 R16 2.04707 -0.00021 0.00000 -0.00059 -0.00059 2.04648 R17 2.04326 0.00001 0.00000 0.00004 0.00004 2.04330 R18 1.82151 -0.00112 0.00000 -0.00204 -0.00204 1.81947 A1 1.89639 0.00012 0.00000 0.00086 0.00086 1.89726 A2 1.93609 -0.00006 0.00000 -0.00042 -0.00042 1.93567 A3 1.93609 -0.00006 0.00000 -0.00042 -0.00042 1.93567 A4 1.91010 -0.00001 0.00000 0.00003 0.00003 1.91012 A5 1.91010 -0.00001 0.00000 0.00003 0.00003 1.91012 A6 1.87490 0.00002 0.00000 -0.00009 -0.00009 1.87481 A7 2.07572 0.00060 0.00000 0.00237 0.00237 2.07809 A8 2.10189 0.00028 0.00000 0.00112 0.00112 2.10301 A9 2.10557 -0.00089 0.00000 -0.00349 -0.00349 2.10208 A10 2.05778 0.00057 0.00000 0.00224 0.00224 2.06002 A11 2.13504 0.00165 0.00000 0.00647 0.00647 2.14151 A12 2.09036 -0.00222 0.00000 -0.00871 -0.00871 2.08165 A13 2.09679 0.00215 0.00000 0.00996 0.00995 2.10674 A14 2.08730 -0.00341 0.00000 -0.01921 -0.01920 2.06810 A15 2.09909 0.00126 0.00000 0.00925 0.00925 2.10834 A16 2.09608 -0.00100 0.00000 -0.00390 -0.00390 2.09218 A17 2.05044 0.02189 0.00000 0.08615 0.08615 2.13659 A18 2.13666 -0.02089 0.00000 -0.08225 -0.08225 2.05442 A19 2.09004 -0.00119 0.00000 -0.00593 -0.00593 2.08412 A20 2.09484 -0.00095 0.00000 -0.00646 -0.00647 2.08837 A21 2.09831 0.00214 0.00000 0.01239 0.01239 2.11070 A22 2.10296 0.00252 0.00000 0.01033 0.01034 2.11330 A23 2.08529 -0.00166 0.00000 -0.00758 -0.00758 2.07771 A24 2.09493 -0.00087 0.00000 -0.00275 -0.00276 2.09217 A25 2.09013 -0.00026 0.00000 -0.00175 -0.00175 2.08837 A26 2.10772 -0.00018 0.00000 -0.00099 -0.00099 2.10673 A27 2.08534 0.00043 0.00000 0.00274 0.00274 2.08808 A28 1.91788 -0.00293 0.00000 -0.01785 -0.01785 1.90002 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 0.00003 0.00000 0.00033 0.00033 -1.04083 D4 2.10043 0.00003 0.00000 0.00033 0.00033 2.10076 D5 1.04116 -0.00003 0.00000 -0.00033 -0.00033 1.04083 D6 -2.10043 -0.00003 0.00000 -0.00033 -0.00033 -2.10076 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 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 0.021888 0.000450 NO RMS Force 0.003551 0.000300 NO Maximum Displacement 0.187734 0.001800 NO RMS Displacement 0.035531 0.001200 NO Predicted change in Energy=-2.039878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004734 0.000000 -0.017975 2 6 0 -0.008076 0.000000 1.497460 3 6 0 1.302097 0.000000 2.229461 4 6 0 1.273810 0.000000 3.624008 5 6 0 2.458128 0.000000 4.360310 6 6 0 3.682830 0.000000 3.702052 7 6 0 3.710807 0.000000 2.312982 8 6 0 2.534534 0.000000 1.571181 9 1 0 2.583559 0.000000 0.491026 10 1 0 4.667969 0.000000 1.806397 11 1 0 4.600602 0.000000 4.277499 12 8 0 2.471204 0.000000 5.727324 13 1 0 1.563110 0.000000 6.047316 14 1 0 0.310676 0.000000 4.121784 15 8 0 -1.056989 0.000000 2.112053 16 1 0 -1.034300 0.000000 -0.369095 17 1 0 0.512234 0.880923 -0.406821 18 1 0 0.512234 -0.880923 -0.406821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515439 0.000000 3 C 2.599765 1.500792 0.000000 4 C 3.859886 2.483030 1.394834 0.000000 5 C 5.023452 3.778634 2.424237 1.394543 0.000000 6 C 5.238008 4.299187 2.799360 2.410284 1.390395 7 C 4.386183 3.807252 2.410158 2.767264 2.400158 8 C 2.995547 2.543679 1.397224 2.409051 2.790175 9 H 2.637867 2.780194 2.159699 3.395736 3.871317 10 H 5.016222 4.686239 3.392356 3.850198 3.377257 11 H 6.297636 5.382242 3.882602 3.390369 2.144074 12 O 6.256096 4.902915 3.688070 2.420266 1.367077 13 H 6.264655 4.813504 3.826767 2.440516 1.909724 14 H 4.151757 2.643611 2.136306 1.084162 2.160658 15 O 2.375766 1.215707 2.362005 2.778242 4.172614 16 H 1.087792 2.130062 3.494459 4.612184 5.879143 17 H 1.092924 2.161720 2.889618 4.195665 5.223798 18 H 1.092924 2.161720 2.889618 4.195665 5.223798 6 7 8 9 10 6 C 0.000000 7 C 1.389352 0.000000 8 C 2.420577 1.390642 0.000000 9 H 3.393978 2.142478 1.081267 0.000000 10 H 2.136353 1.082953 2.146362 2.464745 0.000000 11 H 1.083257 2.156633 3.404819 4.290203 2.472020 12 O 2.360035 3.632403 4.156625 5.237503 4.494379 13 H 3.161246 4.307883 4.580333 5.649219 5.256000 14 H 3.398175 3.851319 3.383950 4.283503 4.934270 15 O 4.999398 4.772028 3.632022 3.985137 5.733111 16 H 6.231015 5.450649 4.062173 3.718697 6.103166 17 H 5.264175 4.290014 2.962806 2.423333 4.790041 18 H 5.264175 4.290014 2.962806 2.423333 4.790041 11 12 13 14 15 11 H 0.000000 12 O 2.576108 0.000000 13 H 3.515482 0.962823 0.000000 14 H 4.292751 2.691772 2.297012 0.000000 15 O 6.057846 5.051567 4.727707 2.430951 0.000000 16 H 7.303626 7.032416 6.922201 4.687958 2.481252 17 H 6.279621 6.499332 6.598201 4.617890 3.095676 18 H 6.279621 6.499332 6.598201 4.617890 3.095676 16 17 18 16 H 0.000000 17 H 1.780229 0.000000 18 H 1.780229 1.761847 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 0.087427 3.146449 0.000000 2 6 0 -0.720797 1.864525 0.000000 3 6 0 -0.000000 0.548155 0.000000 4 6 0 -0.765107 -0.618110 -0.000000 5 6 0 -0.153205 -1.871236 -0.000000 6 6 0 1.234057 -1.964516 -0.000000 7 6 0 1.995991 -0.802726 0.000000 8 6 0 1.393827 0.450782 0.000000 9 1 0 2.009413 1.339710 0.000000 10 1 0 3.076016 -0.882300 0.000000 11 1 0 1.705661 -2.939727 -0.000000 12 8 0 -0.868642 -3.036161 -0.000000 13 1 0 -1.807936 -2.824606 -0.000000 14 1 0 -1.845510 -0.527901 -0.000000 15 8 0 -1.935945 1.901368 0.000000 16 1 0 -0.598096 3.991050 0.000000 17 1 0 0.731997 3.201086 0.880923 18 1 0 0.731997 3.201086 -0.880923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6419265 0.9356564 0.6939192 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 486.2937255333 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= 2.26D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385036/Gau-105108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000000 0.000000 0.004156 Ang= 0.48 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) = -460.261967639 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000127994 0.000000000 0.000289266 2 6 0.000406928 -0.000000000 0.000385414 3 6 0.000859638 0.000000000 -0.000865708 4 6 0.002641303 0.000000000 0.004640082 5 6 -0.005892593 -0.000000000 -0.002068161 6 6 0.002753062 0.000000000 -0.002935705 7 6 0.001057392 0.000000000 0.000541529 8 6 -0.000097419 0.000000000 0.000027847 9 1 0.000215501 0.000000000 -0.000085222 10 1 0.000137694 0.000000000 -0.000445240 11 1 -0.000640203 -0.000000000 0.000383031 12 8 0.000466375 -0.000000000 -0.001740548 13 1 -0.001149704 -0.000000000 0.001879456 14 1 -0.000569800 -0.000000000 -0.000146316 15 8 -0.000428521 -0.000000000 0.000057416 16 1 0.000017379 0.000000000 0.000036583 17 1 0.000047487 0.000009912 0.000023139 18 1 0.000047487 -0.000009912 0.000023139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005892593 RMS 0.001336786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004819716 RMS 0.000856959 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-03 DEPred=-2.04D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7867D-01 Trust test= 9.47D-01 RLast= 1.26D-01 DXMaxT set to 3.79D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00632 0.00743 0.01700 0.02121 Eigenvalues --- 0.02135 0.02165 0.02177 0.02185 0.02193 Eigenvalues --- 0.02209 0.02221 0.02231 0.07201 0.07360 Eigenvalues --- 0.15585 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16254 0.21578 0.22789 Eigenvalues --- 0.23479 0.24719 0.25000 0.25000 0.25811 Eigenvalues --- 0.30798 0.32208 0.34471 0.34471 0.35072 Eigenvalues --- 0.35318 0.35611 0.35755 0.35845 0.42354 Eigenvalues --- 0.42861 0.46187 0.46897 0.47301 0.50798 Eigenvalues --- 0.51478 0.55071 0.97604 RFO step: Lambda=-1.68440649D-04 EMin= 5.58647898D-03 Quartic linear search produced a step of -0.02985. Iteration 1 RMS(Cart)= 0.00536223 RMS(Int)= 0.00004293 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 7.61D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 -0.00037 0.00001 -0.00121 -0.00119 2.86257 R2 2.05563 -0.00003 -0.00000 -0.00007 -0.00008 2.05555 R3 2.06533 0.00002 0.00000 0.00005 0.00006 2.06538 R4 2.06533 0.00002 0.00000 0.00005 0.00006 2.06538 R5 2.83609 -0.00059 0.00005 -0.00190 -0.00184 2.83424 R6 2.29735 0.00040 -0.00004 0.00049 0.00045 2.29780 R7 2.63585 0.00096 0.00001 0.00188 0.00189 2.63774 R8 2.64037 0.00069 0.00010 0.00126 0.00136 2.64173 R9 2.63530 -0.00482 -0.00035 -0.00910 -0.00946 2.62585 R10 2.04877 0.00044 -0.00013 0.00150 0.00137 2.05014 R11 2.62747 0.00352 0.00029 0.00662 0.00691 2.63437 R12 2.58340 0.00013 0.00002 0.00019 0.00021 2.58361 R13 2.62550 -0.00090 0.00000 -0.00176 -0.00175 2.62374 R14 2.04706 -0.00034 0.00013 -0.00124 -0.00111 2.04595 R15 2.62793 -0.00028 -0.00009 -0.00022 -0.00031 2.62762 R16 2.04648 0.00033 0.00002 0.00086 0.00087 2.04736 R17 2.04330 0.00010 -0.00000 0.00026 0.00026 2.04356 R18 1.81947 0.00171 0.00006 0.00289 0.00295 1.82242 A1 1.89726 -0.00001 -0.00003 0.00007 0.00005 1.89730 A2 1.93567 -0.00004 0.00001 -0.00033 -0.00032 1.93535 A3 1.93567 -0.00004 0.00001 -0.00033 -0.00032 1.93535 A4 1.91012 0.00004 -0.00000 0.00037 0.00037 1.91049 A5 1.91012 0.00004 -0.00000 0.00037 0.00037 1.91049 A6 1.87481 0.00001 0.00000 -0.00013 -0.00013 1.87468 A7 2.07809 -0.00062 -0.00007 -0.00224 -0.00231 2.07578 A8 2.10301 0.00012 -0.00003 0.00054 0.00051 2.10352 A9 2.10208 0.00050 0.00010 0.00170 0.00180 2.10388 A10 2.06002 -0.00091 -0.00007 -0.00340 -0.00346 2.05655 A11 2.14151 -0.00031 -0.00019 -0.00077 -0.00096 2.14055 A12 2.08165 0.00122 0.00026 0.00417 0.00442 2.08608 A13 2.10674 -0.00126 -0.00030 -0.00512 -0.00542 2.10132 A14 2.06810 0.00023 0.00057 -0.00088 -0.00031 2.06779 A15 2.10834 0.00103 -0.00028 0.00600 0.00573 2.11407 A16 2.09218 0.00084 0.00012 0.00280 0.00292 2.09510 A17 2.13659 -0.00004 -0.00257 0.00610 0.00353 2.14012 A18 2.05442 -0.00080 0.00246 -0.00890 -0.00645 2.04797 A19 2.08412 0.00058 0.00018 0.00241 0.00259 2.08671 A20 2.08837 -0.00097 0.00019 -0.00600 -0.00580 2.08257 A21 2.11070 0.00039 -0.00037 0.00358 0.00321 2.11391 A22 2.11330 -0.00143 -0.00031 -0.00492 -0.00522 2.10808 A23 2.07771 0.00105 0.00023 0.00433 0.00455 2.08227 A24 2.09217 0.00038 0.00008 0.00059 0.00067 2.09284 A25 2.08837 0.00005 0.00005 0.00066 0.00071 2.08908 A26 2.10673 0.00019 0.00003 0.00084 0.00087 2.10760 A27 2.08808 -0.00024 -0.00008 -0.00150 -0.00158 2.08650 A28 1.90002 0.00253 0.00053 0.01405 0.01459 1.91461 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 -1.04083 0.00002 -0.00001 0.00030 0.00029 -1.04054 D4 2.10076 0.00002 -0.00001 0.00030 0.00029 2.10105 D5 1.04083 -0.00002 0.00001 -0.00030 -0.00029 1.04054 D6 -2.10076 -0.00002 0.00001 -0.00030 -0.00029 -2.10105 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -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 0.004820 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.028392 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-8.616934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001244 -0.000000 -0.015794 2 6 0 -0.007397 -0.000000 1.499002 3 6 0 1.302255 -0.000000 2.229936 4 6 0 1.269746 -0.000000 3.625391 5 6 0 2.451580 0.000000 4.356205 6 6 0 3.679837 0.000000 3.696841 7 6 0 3.712101 0.000000 2.308791 8 6 0 2.534395 0.000000 1.569576 9 1 0 2.582844 0.000000 0.489258 10 1 0 4.668934 0.000000 1.800600 11 1 0 4.593464 0.000000 4.277755 12 8 0 2.472776 0.000000 5.723231 13 1 0 1.569981 -0.000000 6.062341 14 1 0 0.304320 -0.000000 4.120299 15 8 0 -1.057343 -0.000000 2.112300 16 1 0 -1.030102 -0.000000 -0.368859 17 1 0 0.516774 0.880906 -0.403365 18 1 0 0.516774 -0.880906 -0.403365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514808 0.000000 3 C 2.596615 1.499817 0.000000 4 C 3.856636 2.480448 1.395834 0.000000 5 C 5.013054 3.769638 2.417016 1.389539 0.000000 6 C 5.228194 4.292574 2.793691 2.411150 1.394051 7 C 4.380938 3.806628 2.411135 2.774622 2.404333 8 C 2.990462 2.542771 1.397943 2.413651 2.787859 9 H 2.632980 2.780095 2.160988 3.399935 3.869174 10 H 5.010972 4.686046 3.393944 3.858023 3.383457 11 H 6.288553 5.374885 3.876290 3.387134 2.143320 12 O 6.249574 4.898506 3.684186 2.418308 1.367190 13 H 6.277934 4.828268 3.841745 2.455375 1.920447 14 H 4.147364 2.639765 2.137603 1.084888 2.160180 15 O 2.375738 1.215945 2.362529 2.775750 4.165051 16 H 1.087752 2.129514 3.491936 4.609049 5.869270 17 H 1.092954 2.160961 2.885697 4.192116 5.212770 18 H 1.092954 2.160961 2.885697 4.192116 5.212770 6 7 8 9 10 6 C 0.000000 7 C 1.388425 0.000000 8 C 2.416049 1.390478 0.000000 9 H 3.389983 2.141477 1.081404 0.000000 10 H 2.138701 1.083415 2.147004 2.464019 0.000000 11 H 1.082670 2.157225 3.402058 4.288975 2.478305 12 O 2.358655 3.632399 4.154111 5.235130 4.495569 13 H 3.169713 4.321783 4.595109 5.664375 5.269340 14 H 3.401975 3.859343 3.388130 4.286739 4.942759 15 O 4.995163 4.773490 3.632511 3.985628 5.734755 16 H 6.222013 5.445943 4.057483 3.713454 6.097996 17 H 5.252871 4.282744 2.956229 2.416902 4.782666 18 H 5.252871 4.282744 2.956229 2.416902 4.782666 11 12 13 14 15 11 H 0.000000 12 O 2.566460 0.000000 13 H 3.510868 0.964383 0.000000 14 H 4.292034 2.696589 2.318065 0.000000 15 O 6.051514 5.049808 4.744012 2.426146 0.000000 16 H 7.294896 7.027354 6.936913 4.683291 2.481309 17 H 6.269632 6.491310 6.609886 4.613530 3.095547 18 H 6.269632 6.491310 6.609886 4.613530 3.095547 16 17 18 16 H 0.000000 17 H 1.780452 0.000000 18 H 1.780452 1.761812 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 0.090725 3.141584 0.000000 2 6 0 -0.720222 1.862127 0.000000 3 6 0 -0.000000 0.546555 0.000000 4 6 0 -0.769787 -0.617825 0.000000 5 6 0 -0.157738 -1.865309 -0.000000 6 6 0 1.233074 -1.960283 -0.000000 7 6 0 1.998714 -0.802044 -0.000000 8 6 0 1.394629 0.450358 -0.000000 9 1 0 2.010289 1.339402 -0.000000 10 1 0 3.079273 -0.880657 -0.000000 11 1 0 1.697739 -2.938170 -0.000000 12 8 0 -0.866925 -3.034181 -0.000000 13 1 0 -1.811788 -2.841133 -0.000000 14 1 0 -1.850557 -0.523392 0.000000 15 8 0 -1.935537 1.901265 0.000000 16 1 0 -0.592713 3.987821 0.000000 17 1 0 0.735536 3.194240 0.880906 18 1 0 0.735536 3.194240 -0.880906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6382466 0.9379046 0.6948999 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 486.4307755016 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= 2.26D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385036/Gau-105108.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000168 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') 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) = -460.262067792 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000117980 0.000000000 -0.000022037 2 6 0.000274679 0.000000000 -0.000021387 3 6 0.000711776 0.000000000 -0.001175796 4 6 0.000778581 -0.000000000 0.002216587 5 6 -0.001918081 -0.000000000 -0.000275029 6 6 0.001029074 -0.000000000 -0.001461856 7 6 0.000702081 0.000000000 0.001091734 8 6 -0.001183966 -0.000000000 -0.000016866 9 1 -0.000049353 -0.000000000 0.000031327 10 1 -0.000086765 -0.000000000 -0.000052891 11 1 -0.000142936 -0.000000000 0.000363765 12 8 0.000077394 0.000000000 -0.000227303 13 1 0.000049134 -0.000000000 -0.000108876 14 1 0.000069154 0.000000000 -0.000294435 15 8 -0.000163067 -0.000000000 0.000018671 16 1 0.000007097 0.000000000 -0.000056505 17 1 -0.000018412 -0.000007719 -0.000004551 18 1 -0.000018412 0.000007719 -0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216587 RMS 0.000575702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327012 RMS 0.000270090 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.00D-04 DEPred=-8.62D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 6.3684D-01 7.6256D-02 Trust test= 1.16D+00 RLast= 2.54D-02 DXMaxT set to 3.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00559 0.00632 0.00743 0.01702 0.02121 Eigenvalues --- 0.02135 0.02165 0.02178 0.02185 0.02193 Eigenvalues --- 0.02209 0.02221 0.02231 0.07205 0.07361 Eigenvalues --- 0.13657 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.17365 0.20748 0.22637 Eigenvalues --- 0.23620 0.24783 0.25000 0.25068 0.26010 Eigenvalues --- 0.30852 0.32299 0.34471 0.34472 0.35072 Eigenvalues --- 0.35351 0.35625 0.35840 0.35948 0.41613 Eigenvalues --- 0.42336 0.43049 0.46655 0.47011 0.49947 Eigenvalues --- 0.51884 0.56235 0.97562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.10872008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25112 -0.25112 Iteration 1 RMS(Cart)= 0.00119876 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 9.60D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86257 0.00009 -0.00030 0.00052 0.00022 2.86279 R2 2.05555 0.00001 -0.00002 0.00005 0.00003 2.05559 R3 2.06538 -0.00001 0.00001 -0.00006 -0.00004 2.06534 R4 2.06538 -0.00001 0.00001 -0.00006 -0.00004 2.06534 R5 2.83424 0.00008 -0.00046 0.00056 0.00009 2.83434 R6 2.29780 0.00015 0.00011 0.00013 0.00024 2.29805 R7 2.63774 0.00094 0.00047 0.00211 0.00259 2.64033 R8 2.64173 -0.00066 0.00034 -0.00197 -0.00163 2.64010 R9 2.62585 -0.00133 -0.00237 -0.00174 -0.00412 2.62173 R10 2.05014 -0.00020 0.00034 -0.00083 -0.00048 2.04966 R11 2.63437 0.00092 0.00174 0.00115 0.00289 2.63726 R12 2.58361 -0.00033 0.00005 -0.00082 -0.00077 2.58284 R13 2.62374 -0.00072 -0.00044 -0.00155 -0.00199 2.62175 R14 2.04595 0.00007 -0.00028 0.00038 0.00010 2.04605 R15 2.62762 0.00073 -0.00008 0.00195 0.00187 2.62950 R16 2.04736 -0.00005 0.00022 -0.00032 -0.00010 2.04726 R17 2.04356 -0.00003 0.00006 -0.00015 -0.00009 2.04347 R18 1.82242 -0.00008 0.00074 -0.00068 0.00006 1.82248 A1 1.89730 0.00007 0.00001 0.00058 0.00059 1.89789 A2 1.93535 0.00000 -0.00008 0.00004 -0.00004 1.93531 A3 1.93535 0.00000 -0.00008 0.00004 -0.00004 1.93531 A4 1.91049 -0.00004 0.00009 -0.00033 -0.00023 1.91026 A5 1.91049 -0.00004 0.00009 -0.00033 -0.00023 1.91026 A6 1.87468 -0.00000 -0.00003 -0.00003 -0.00006 1.87462 A7 2.07578 0.00018 -0.00058 0.00128 0.00070 2.07648 A8 2.10352 -0.00017 0.00013 -0.00087 -0.00075 2.10278 A9 2.10388 -0.00002 0.00045 -0.00040 0.00005 2.10393 A10 2.05655 -0.00005 -0.00087 0.00029 -0.00057 2.05598 A11 2.14055 -0.00002 -0.00024 0.00010 -0.00014 2.14042 A12 2.08608 0.00007 0.00111 -0.00040 0.00071 2.08679 A13 2.10132 -0.00021 -0.00136 -0.00024 -0.00160 2.09972 A14 2.06779 -0.00013 -0.00008 -0.00133 -0.00141 2.06638 A15 2.11407 0.00034 0.00144 0.00157 0.00301 2.11708 A16 2.09510 0.00029 0.00073 0.00081 0.00154 2.09664 A17 2.14012 -0.00005 0.00089 0.00021 0.00110 2.14122 A18 2.04797 -0.00024 -0.00162 -0.00102 -0.00264 2.04532 A19 2.08671 -0.00003 0.00065 -0.00062 0.00003 2.08674 A20 2.08257 -0.00038 -0.00146 -0.00202 -0.00348 2.07908 A21 2.11391 0.00041 0.00081 0.00264 0.00345 2.11736 A22 2.10808 -0.00018 -0.00131 0.00009 -0.00122 2.10686 A23 2.08227 0.00018 0.00114 0.00029 0.00144 2.08370 A24 2.09284 -0.00000 0.00017 -0.00039 -0.00022 2.09262 A25 2.08908 0.00006 0.00018 0.00036 0.00053 2.08962 A26 2.10760 -0.00008 0.00022 -0.00076 -0.00054 2.10706 A27 2.08650 0.00002 -0.00040 0.00041 0.00001 2.08651 A28 1.91461 -0.00015 0.00366 -0.00367 -0.00001 1.91460 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 -1.04054 0.00000 0.00007 -0.00001 0.00006 -1.04048 D4 2.10105 0.00000 0.00007 -0.00001 0.00006 2.10111 D5 1.04054 -0.00000 -0.00007 0.00001 -0.00006 1.04048 D6 -2.10105 -0.00000 -0.00007 0.00001 -0.00006 -2.10111 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -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 0.001327 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.005473 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-1.054450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001503 -0.000000 -0.015997 2 6 0 -0.006724 -0.000000 1.498919 3 6 0 1.302911 -0.000000 2.229983 4 6 0 1.269455 -0.000000 3.626784 5 6 0 2.450126 0.000000 4.355336 6 6 0 3.680125 0.000000 3.695985 7 6 0 3.713238 0.000000 2.309008 8 6 0 2.534256 0.000000 1.569962 9 1 0 2.582053 0.000000 0.489660 10 1 0 4.669613 0.000000 1.800069 11 1 0 4.591420 0.000000 4.280651 12 8 0 2.474110 -0.000000 5.721908 13 1 0 1.571975 -0.000000 6.062865 14 1 0 0.303236 -0.000000 4.119582 15 8 0 -1.056861 -0.000000 2.112145 16 1 0 -1.030388 -0.000000 -0.369040 17 1 0 0.516327 0.880869 -0.403838 18 1 0 0.516327 -0.880869 -0.403838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514925 0.000000 3 C 2.597292 1.499867 0.000000 4 C 3.858133 2.481219 1.397202 0.000000 5 C 5.011889 3.767656 2.415207 1.387361 0.000000 6 C 5.228116 4.291848 2.792903 2.411663 1.395579 7 C 4.382345 3.807146 2.411622 2.776438 2.404768 8 C 2.990876 2.541973 1.397082 2.414589 2.786644 9 H 2.632576 2.778556 2.159844 3.400656 3.867926 10 H 5.011729 4.686025 3.394041 3.859788 3.384600 11 H 6.289366 5.374101 3.875503 3.385704 2.142596 12 O 6.249177 4.897772 3.683102 2.416761 1.366782 13 H 6.279203 4.829274 3.842314 2.454792 1.920105 14 H 4.146791 2.638929 2.137740 1.084633 2.159796 15 O 2.375452 1.216073 2.362713 2.775947 4.163035 16 H 1.087770 2.130061 3.492736 4.610411 5.868024 17 H 1.092931 2.161018 2.886461 4.193930 5.212029 18 H 1.092931 2.161018 2.886461 4.193930 5.212029 6 7 8 9 10 6 C 0.000000 7 C 1.387372 0.000000 8 C 2.415159 1.391470 0.000000 9 H 3.389141 2.142336 1.081358 0.000000 10 H 2.138594 1.083362 2.147720 2.464767 0.000000 11 H 1.082725 2.158375 3.402905 4.290590 2.481815 12 O 2.357719 3.630885 4.152382 5.233360 4.494559 13 H 3.169608 4.321625 4.594797 5.663997 5.269420 14 H 3.403354 3.860867 3.387922 4.285947 4.944229 15 O 4.994756 4.774160 3.631816 3.984239 5.734972 16 H 6.222006 5.447378 4.057883 3.713098 6.098774 17 H 5.253008 4.284355 2.957000 2.416918 4.783610 18 H 5.253008 4.284355 2.957000 2.416918 4.783610 11 12 13 14 15 11 H 0.000000 12 O 2.561293 0.000000 13 H 3.506184 0.964416 0.000000 14 H 4.291208 2.698174 2.320786 0.000000 15 O 6.050248 5.049568 4.745415 2.424802 0.000000 16 H 7.295502 7.027172 6.938421 4.682550 2.481326 17 H 6.271104 6.491040 6.611245 4.613314 3.095323 18 H 6.271104 6.491040 6.611245 4.613314 3.095323 16 17 18 16 H 0.000000 17 H 1.780300 0.000000 18 H 1.780300 1.761738 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 0.088801 3.141935 0.000000 2 6 0 -0.720789 1.861481 0.000000 3 6 0 0.000000 0.546162 0.000000 4 6 0 -0.770729 -0.619235 0.000000 5 6 0 -0.157846 -1.863881 -0.000000 6 6 0 1.234481 -1.959105 -0.000000 7 6 0 1.999697 -0.801848 -0.000000 8 6 0 1.393823 0.450791 -0.000000 9 1 0 2.008483 1.340470 -0.000000 10 1 0 3.080305 -0.879051 -0.000000 11 1 0 1.695658 -2.938701 -0.000000 12 8 0 -0.863854 -3.034201 -0.000000 13 1 0 -1.809234 -2.843535 -0.000000 14 1 0 -1.851096 -0.523127 0.000000 15 8 0 -1.936246 1.900180 0.000000 16 1 0 -0.595090 3.987830 0.000000 17 1 0 0.733570 3.195238 0.880869 18 1 0 0.733570 3.195238 -0.880869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6389966 0.9380075 0.6950082 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 486.4594062383 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= 2.26D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385036/Gau-105108.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000278 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") 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) = -460.262080246 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000004810 0.000000000 -0.000015785 2 6 0.000052937 0.000000000 -0.000030785 3 6 0.000279363 0.000000000 -0.000563525 4 6 0.000006185 0.000000000 0.000429855 5 6 -0.000100084 0.000000000 0.000027017 6 6 0.000197177 0.000000000 -0.000595448 7 6 0.000300608 0.000000000 0.000582717 8 6 -0.000680207 0.000000000 0.000007619 9 1 0.000006081 -0.000000000 -0.000005134 10 1 -0.000045935 0.000000000 -0.000029480 11 1 -0.000014955 0.000000000 0.000092172 12 8 -0.000103843 -0.000000000 0.000224076 13 1 0.000080095 0.000000000 -0.000079703 14 1 0.000019083 0.000000000 -0.000074945 15 8 -0.000006874 0.000000000 0.000038975 16 1 0.000005132 -0.000000000 0.000019762 17 1 0.000000213 0.000005682 -0.000013694 18 1 0.000000213 -0.000005682 -0.000013694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680207 RMS 0.000191254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434716 RMS 0.000092601 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=-1.05D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-03 DXNew= 6.3684D-01 2.9677D-02 Trust test= 1.18D+00 RLast= 9.89D-03 DXMaxT set to 3.79D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00559 0.00632 0.00743 0.01703 0.02121 Eigenvalues --- 0.02135 0.02165 0.02178 0.02185 0.02193 Eigenvalues --- 0.02210 0.02221 0.02231 0.07208 0.07357 Eigenvalues --- 0.12361 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16065 0.17314 0.21475 0.22795 Eigenvalues --- 0.23633 0.24770 0.25005 0.25091 0.26018 Eigenvalues --- 0.30848 0.32264 0.34471 0.34471 0.35048 Eigenvalues --- 0.35205 0.35377 0.35626 0.35852 0.35978 Eigenvalues --- 0.42420 0.43309 0.46651 0.47013 0.51789 Eigenvalues --- 0.52836 0.57264 0.97554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.25421101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29329 -0.31693 0.02364 Iteration 1 RMS(Cart)= 0.00033904 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86279 0.00002 0.00009 -0.00003 0.00006 2.86286 R2 2.05559 -0.00001 0.00001 -0.00005 -0.00004 2.05555 R3 2.06534 0.00001 -0.00001 0.00005 0.00003 2.06537 R4 2.06534 0.00001 -0.00001 0.00005 0.00003 2.06537 R5 2.83434 -0.00004 0.00007 -0.00029 -0.00022 2.83412 R6 2.29805 0.00003 0.00006 0.00000 0.00006 2.29811 R7 2.64033 0.00035 0.00071 0.00043 0.00114 2.64147 R8 2.64010 -0.00043 -0.00051 -0.00073 -0.00124 2.63887 R9 2.62173 0.00000 -0.00098 0.00049 -0.00049 2.62124 R10 2.04966 -0.00005 -0.00017 0.00002 -0.00015 2.04951 R11 2.63726 0.00020 0.00068 0.00024 0.00092 2.63819 R12 2.58284 0.00014 -0.00023 0.00054 0.00031 2.58315 R13 2.62175 -0.00033 -0.00054 -0.00049 -0.00103 2.62072 R14 2.04605 0.00004 0.00006 0.00004 0.00009 2.04615 R15 2.62950 0.00038 0.00056 0.00051 0.00106 2.63056 R16 2.04726 -0.00003 -0.00005 -0.00002 -0.00007 2.04719 R17 2.04347 0.00001 -0.00003 0.00005 0.00002 2.04349 R18 1.82248 -0.00010 -0.00005 -0.00009 -0.00014 1.82234 A1 1.89789 -0.00003 0.00017 -0.00044 -0.00027 1.89762 A2 1.93531 0.00002 -0.00000 0.00016 0.00016 1.93547 A3 1.93531 0.00002 -0.00000 0.00016 0.00016 1.93547 A4 1.91026 0.00000 -0.00008 0.00005 -0.00003 1.91023 A5 1.91026 0.00000 -0.00008 0.00005 -0.00003 1.91023 A6 1.87462 -0.00001 -0.00001 0.00003 0.00001 1.87463 A7 2.07648 0.00005 0.00026 -0.00005 0.00021 2.07669 A8 2.10278 0.00001 -0.00023 0.00026 0.00003 2.10281 A9 2.10393 -0.00006 -0.00003 -0.00021 -0.00024 2.10369 A10 2.05598 0.00001 -0.00009 0.00002 -0.00007 2.05591 A11 2.14042 0.00001 -0.00002 0.00005 0.00004 2.14045 A12 2.08679 -0.00003 0.00010 -0.00007 0.00003 2.08682 A13 2.09972 0.00001 -0.00034 0.00021 -0.00013 2.09959 A14 2.06638 -0.00006 -0.00041 -0.00023 -0.00063 2.06575 A15 2.11708 0.00005 0.00075 0.00002 0.00076 2.11785 A16 2.09664 -0.00006 0.00038 -0.00044 -0.00006 2.09658 A17 2.14122 -0.00005 0.00024 -0.00021 0.00003 2.14125 A18 2.04532 0.00010 -0.00062 0.00065 0.00003 2.04535 A19 2.08674 0.00000 -0.00005 0.00012 0.00007 2.08681 A20 2.07908 -0.00009 -0.00088 -0.00018 -0.00106 2.07802 A21 2.11736 0.00009 0.00094 0.00006 0.00099 2.11835 A22 2.10686 0.00005 -0.00023 0.00021 -0.00003 2.10683 A23 2.08370 0.00002 0.00031 0.00019 0.00050 2.08421 A24 2.09262 -0.00007 -0.00008 -0.00039 -0.00047 2.09215 A25 2.08962 0.00002 0.00014 -0.00003 0.00011 2.08973 A26 2.10706 -0.00001 -0.00018 0.00019 0.00001 2.10707 A27 2.08651 -0.00002 0.00004 -0.00016 -0.00012 2.08639 A28 1.91460 -0.00008 -0.00035 0.00016 -0.00019 1.91441 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 -1.04048 -0.00001 0.00001 -0.00012 -0.00011 -1.04059 D4 2.10111 -0.00001 0.00001 -0.00012 -0.00011 2.10100 D5 1.04048 0.00001 -0.00001 0.00012 0.00011 1.04059 D6 -2.10111 0.00001 -0.00001 0.00012 0.00011 -2.10100 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -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 0.000435 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.125709D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2161 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0003 ! ! R8 R(3,8) 1.3971 -DE/DX = -0.0004 ! ! R9 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0846 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3956 -DE/DX = 0.0002 ! ! R12 R(5,12) 1.3668 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3874 -DE/DX = -0.0003 ! ! R14 R(6,11) 1.0827 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3915 -DE/DX = 0.0004 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9644 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 108.7412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.885 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.885 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4496 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4496 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9736 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.4802 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.5462 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.799 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6368 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3052 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.3948 -DE/DX = -0.0001 ! ! A15 A(5,4,14) 121.2999 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 120.1288 -DE/DX = -0.0001 ! ! A17 A(4,5,12) 122.6827 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.1884 -DE/DX = 0.0001 ! ! A19 A(5,6,7) 119.5615 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.1228 -DE/DX = -0.0001 ! ! A21 A(7,6,11) 121.3157 -DE/DX = 0.0001 ! ! A22 A(6,7,8) 120.714 -DE/DX = 0.0001 ! ! A23 A(6,7,10) 119.3875 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8985 -DE/DX = -0.0001 ! ! A25 A(3,8,7) 119.7263 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7255 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5482 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.6984 -DE/DX = -0.0001 ! ! 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) -59.6151 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.3849 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.6151 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.3849 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -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 -0.001503 -0.000000 -0.015997 2 6 0 -0.006724 -0.000000 1.498919 3 6 0 1.302911 -0.000000 2.229983 4 6 0 1.269455 -0.000000 3.626784 5 6 0 2.450126 0.000000 4.355336 6 6 0 3.680125 0.000000 3.695985 7 6 0 3.713238 0.000000 2.309008 8 6 0 2.534256 0.000000 1.569962 9 1 0 2.582053 0.000000 0.489660 10 1 0 4.669613 0.000000 1.800069 11 1 0 4.591420 0.000000 4.280651 12 8 0 2.474110 -0.000000 5.721908 13 1 0 1.571975 -0.000000 6.062865 14 1 0 0.303236 -0.000000 4.119582 15 8 0 -1.056861 -0.000000 2.112145 16 1 0 -1.030388 -0.000000 -0.369040 17 1 0 0.516327 0.880869 -0.403838 18 1 0 0.516327 -0.880869 -0.403838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514925 0.000000 3 C 2.597292 1.499867 0.000000 4 C 3.858133 2.481219 1.397202 0.000000 5 C 5.011889 3.767656 2.415207 1.387361 0.000000 6 C 5.228116 4.291848 2.792903 2.411663 1.395579 7 C 4.382345 3.807146 2.411622 2.776438 2.404768 8 C 2.990876 2.541973 1.397082 2.414589 2.786644 9 H 2.632576 2.778556 2.159844 3.400656 3.867926 10 H 5.011729 4.686025 3.394041 3.859788 3.384600 11 H 6.289366 5.374101 3.875503 3.385704 2.142596 12 O 6.249177 4.897772 3.683102 2.416761 1.366782 13 H 6.279203 4.829274 3.842314 2.454792 1.920105 14 H 4.146791 2.638929 2.137740 1.084633 2.159796 15 O 2.375452 1.216073 2.362713 2.775947 4.163035 16 H 1.087770 2.130061 3.492736 4.610411 5.868024 17 H 1.092931 2.161018 2.886461 4.193930 5.212029 18 H 1.092931 2.161018 2.886461 4.193930 5.212029 6 7 8 9 10 6 C 0.000000 7 C 1.387372 0.000000 8 C 2.415159 1.391470 0.000000 9 H 3.389141 2.142336 1.081358 0.000000 10 H 2.138594 1.083362 2.147720 2.464767 0.000000 11 H 1.082725 2.158375 3.402905 4.290590 2.481815 12 O 2.357719 3.630885 4.152382 5.233360 4.494559 13 H 3.169608 4.321625 4.594797 5.663997 5.269420 14 H 3.403354 3.860867 3.387922 4.285947 4.944229 15 O 4.994756 4.774160 3.631816 3.984239 5.734972 16 H 6.222006 5.447378 4.057883 3.713098 6.098774 17 H 5.253008 4.284355 2.957000 2.416918 4.783610 18 H 5.253008 4.284355 2.957000 2.416918 4.783610 11 12 13 14 15 11 H 0.000000 12 O 2.561293 0.000000 13 H 3.506184 0.964416 0.000000 14 H 4.291208 2.698174 2.320786 0.000000 15 O 6.050248 5.049568 4.745415 2.424802 0.000000 16 H 7.295502 7.027172 6.938421 4.682550 2.481326 17 H 6.271104 6.491040 6.611245 4.613314 3.095323 18 H 6.271104 6.491040 6.611245 4.613314 3.095323 16 17 18 16 H 0.000000 17 H 1.780300 0.000000 18 H 1.780300 1.761738 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 0.088801 3.141935 0.000000 2 6 0 -0.720789 1.861481 0.000000 3 6 0 0.000000 0.546162 0.000000 4 6 0 -0.770729 -0.619235 -0.000000 5 6 0 -0.157846 -1.863881 -0.000000 6 6 0 1.234481 -1.959105 -0.000000 7 6 0 1.999697 -0.801848 0.000000 8 6 0 1.393823 0.450791 0.000000 9 1 0 2.008483 1.340470 0.000000 10 1 0 3.080305 -0.879051 0.000000 11 1 0 1.695658 -2.938701 -0.000000 12 8 0 -0.863854 -3.034201 -0.000000 13 1 0 -1.809234 -2.843535 -0.000000 14 1 0 -1.851096 -0.523127 -0.000000 15 8 0 -1.936246 1.900180 0.000000 16 1 0 -0.595090 3.987830 0.000000 17 1 0 0.733570 3.195238 0.880869 18 1 0 0.733570 3.195238 -0.880869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6389966 0.9380075 0.6950082 ********************************************************************** 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 -- -19.16821 -19.11694 -10.26884 -10.25035 -10.19648 Alpha occ. eigenvalues -- -10.19142 -10.18830 -10.18816 -10.18665 -10.17866 Alpha occ. eigenvalues -- -1.07847 -1.05124 -0.87466 -0.78547 -0.76333 Alpha occ. eigenvalues -- -0.74165 -0.65101 -0.63583 -0.57520 -0.53868 Alpha occ. eigenvalues -- -0.51847 -0.48482 -0.47238 -0.45500 -0.44720 Alpha occ. eigenvalues -- -0.43565 -0.42701 -0.41117 -0.40292 -0.37923 Alpha occ. eigenvalues -- -0.37883 -0.36593 -0.35059 -0.27322 -0.26373 Alpha occ. eigenvalues -- -0.24664 Alpha virt. eigenvalues -- -0.07177 -0.01907 -0.00706 0.00112 0.01625 Alpha virt. eigenvalues -- 0.02499 0.03479 0.04163 0.04307 0.04647 Alpha virt. eigenvalues -- 0.06228 0.06738 0.07099 0.07996 0.08188 Alpha virt. eigenvalues -- 0.09422 0.10266 0.10736 0.11451 0.12969 Alpha virt. eigenvalues -- 0.13600 0.13622 0.13910 0.14367 0.15163 Alpha virt. eigenvalues -- 0.15969 0.16024 0.16804 0.17065 0.17536 Alpha virt. eigenvalues -- 0.18572 0.19056 0.20150 0.20575 0.20756 Alpha virt. eigenvalues -- 0.21500 0.21998 0.22411 0.23221 0.23618 Alpha virt. eigenvalues -- 0.24820 0.25063 0.26265 0.26292 0.27145 Alpha virt. eigenvalues -- 0.27399 0.28628 0.29452 0.29693 0.30262 Alpha virt. eigenvalues -- 0.31460 0.31818 0.32996 0.34729 0.35578 Alpha virt. eigenvalues -- 0.37922 0.38269 0.39952 0.41331 0.41736 Alpha virt. eigenvalues -- 0.44249 0.46309 0.47812 0.49597 0.50145 Alpha virt. eigenvalues -- 0.51211 0.51857 0.52458 0.53403 0.53517 Alpha virt. eigenvalues -- 0.54295 0.55358 0.55603 0.56300 0.59511 Alpha virt. eigenvalues -- 0.59534 0.59946 0.61220 0.61649 0.62225 Alpha virt. eigenvalues -- 0.63402 0.64183 0.65240 0.68046 0.69037 Alpha virt. eigenvalues -- 0.69518 0.70411 0.70486 0.71292 0.72673 Alpha virt. eigenvalues -- 0.74264 0.75308 0.76500 0.77320 0.77927 Alpha virt. eigenvalues -- 0.78969 0.81856 0.82436 0.82754 0.83245 Alpha virt. eigenvalues -- 0.83990 0.86110 0.86480 0.87569 0.90470 Alpha virt. eigenvalues -- 0.96857 0.98685 0.99240 1.00393 1.03600 Alpha virt. eigenvalues -- 1.03751 1.04073 1.07766 1.08721 1.10654 Alpha virt. eigenvalues -- 1.10794 1.13322 1.13380 1.13890 1.14775 Alpha virt. eigenvalues -- 1.17171 1.18388 1.18678 1.20732 1.23556 Alpha virt. eigenvalues -- 1.23746 1.27011 1.28310 1.29823 1.31035 Alpha virt. eigenvalues -- 1.31800 1.32213 1.33132 1.34635 1.37796 Alpha virt. eigenvalues -- 1.38136 1.40108 1.44262 1.48000 1.48662 Alpha virt. eigenvalues -- 1.52355 1.55509 1.59236 1.60445 1.62502 Alpha virt. eigenvalues -- 1.62950 1.63486 1.68556 1.68829 1.71973 Alpha virt. eigenvalues -- 1.73511 1.77726 1.78593 1.80696 1.81197 Alpha virt. eigenvalues -- 1.81450 1.87511 1.91885 1.94228 1.97672 Alpha virt. eigenvalues -- 1.99280 2.00539 2.02309 2.09621 2.09655 Alpha virt. eigenvalues -- 2.17534 2.19788 2.23767 2.25355 2.26422 Alpha virt. eigenvalues -- 2.33073 2.34971 2.37394 2.37791 2.41129 Alpha virt. eigenvalues -- 2.49061 2.56079 2.57995 2.61519 2.61855 Alpha virt. eigenvalues -- 2.62925 2.64503 2.65741 2.66915 2.71830 Alpha virt. eigenvalues -- 2.73748 2.75786 2.77058 2.79730 2.80684 Alpha virt. eigenvalues -- 2.83264 2.84494 2.87915 2.90772 2.92857 Alpha virt. eigenvalues -- 2.94992 3.00200 3.04149 3.05702 3.08932 Alpha virt. eigenvalues -- 3.09801 3.13186 3.13337 3.19435 3.19894 Alpha virt. eigenvalues -- 3.20533 3.25610 3.27767 3.28986 3.29369 Alpha virt. eigenvalues -- 3.31468 3.34113 3.36052 3.37047 3.37666 Alpha virt. eigenvalues -- 3.40137 3.43799 3.44928 3.46337 3.47364 Alpha virt. eigenvalues -- 3.49702 3.53395 3.55004 3.56586 3.56760 Alpha virt. eigenvalues -- 3.59580 3.59808 3.61018 3.63373 3.66243 Alpha virt. eigenvalues -- 3.66686 3.68690 3.69299 3.73357 3.77243 Alpha virt. eigenvalues -- 3.77322 3.80015 3.84926 3.88667 3.91579 Alpha virt. eigenvalues -- 3.93311 3.96206 4.00395 4.03211 4.09485 Alpha virt. eigenvalues -- 4.11123 4.17096 4.19233 4.29518 4.37970 Alpha virt. eigenvalues -- 4.45024 4.57720 4.65011 4.79908 4.89870 Alpha virt. eigenvalues -- 4.99985 5.07607 5.27234 5.39558 5.56235 Alpha virt. eigenvalues -- 5.96287 6.05104 6.81264 6.82822 6.87854 Alpha virt. eigenvalues -- 6.93712 7.02313 7.05028 7.24647 7.27268 Alpha virt. eigenvalues -- 7.30140 7.32926 23.66667 23.93490 23.99506 Alpha virt. eigenvalues -- 24.02263 24.08235 24.14013 24.17470 24.19701 Alpha virt. eigenvalues -- 49.98363 50.04756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707212 -0.323386 0.176766 -0.224644 0.006545 0.009606 2 C -0.323386 6.283456 -1.272058 0.372324 -0.133949 0.126095 3 C 0.176766 -1.272058 7.348408 -0.409006 -0.109825 -0.506706 4 C -0.224644 0.372324 -0.409006 7.094499 -0.507845 0.359810 5 C 0.006545 -0.133949 -0.109825 -0.507845 6.860416 -0.669096 6 C 0.009606 0.126095 -0.506706 0.359810 -0.669096 6.204135 7 C -0.026278 0.055601 0.093357 -0.297670 0.565478 -0.099728 8 C -0.003905 0.295012 0.061073 -0.919301 -0.318242 0.193992 9 H -0.023630 0.030314 -0.107144 0.027018 -0.003955 0.032625 10 H 0.001741 0.000710 0.031975 -0.003094 0.016460 -0.068687 11 H -0.000112 0.001061 -0.008580 0.007277 -0.073792 0.462316 12 O -0.000967 0.003485 0.035638 -0.110873 0.443760 -0.286830 13 H 0.001000 0.007782 -0.031687 0.028025 -0.092661 0.089000 14 H 0.011465 0.007387 0.001659 0.502494 -0.178960 -0.010709 15 O 0.000551 0.247766 -0.080355 0.052297 0.109029 -0.002545 16 H 0.434035 -0.044685 -0.005254 -0.000852 0.001116 -0.000464 17 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 18 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 7 8 9 10 11 12 1 C -0.026278 -0.003905 -0.023630 0.001741 -0.000112 -0.000967 2 C 0.055601 0.295012 0.030314 0.000710 0.001061 0.003485 3 C 0.093357 0.061073 -0.107144 0.031975 -0.008580 0.035638 4 C -0.297670 -0.919301 0.027018 -0.003094 0.007277 -0.110873 5 C 0.565478 -0.318242 -0.003955 0.016460 -0.073792 0.443760 6 C -0.099728 0.193992 0.032625 -0.068687 0.462316 -0.286830 7 C 5.703369 -0.031770 -0.028636 0.413846 -0.060569 -0.014129 8 C -0.031770 7.387456 0.402261 -0.055937 0.016949 0.003095 9 H -0.028636 0.402261 0.584944 -0.005462 -0.000401 0.000213 10 H 0.413846 -0.055937 -0.005462 0.585546 -0.005873 -0.000562 11 H -0.060569 0.016949 -0.000401 -0.005873 0.560098 0.001899 12 O -0.014129 0.003095 0.000213 -0.000562 0.001899 8.113374 13 H -0.002113 -0.006548 -0.000011 0.000046 -0.000312 0.259664 14 H -0.004705 0.004759 -0.000394 0.000093 -0.000287 -0.008814 15 O 0.002598 -0.162971 0.000302 0.000020 -0.000001 0.000003 16 H 0.000200 -0.004099 0.000148 -0.000001 -0.000000 -0.000000 17 H 0.009200 -0.009880 -0.000867 -0.000004 0.000000 0.000001 18 H 0.009200 -0.009880 -0.000867 -0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001000 0.011465 0.000551 0.434035 0.387397 0.387397 2 C 0.007782 0.007387 0.247766 -0.044685 -0.023743 -0.023743 3 C -0.031687 0.001659 -0.080355 -0.005254 -0.008081 -0.008081 4 C 0.028025 0.502494 0.052297 -0.000852 0.010630 0.010630 5 C -0.092661 -0.178960 0.109029 0.001116 -0.000551 -0.000551 6 C 0.089000 -0.010709 -0.002545 -0.000464 0.000834 0.000834 7 C -0.002113 -0.004705 0.002598 0.000200 0.009200 0.009200 8 C -0.006548 0.004759 -0.162971 -0.004099 -0.009880 -0.009880 9 H -0.000011 -0.000394 0.000302 0.000148 -0.000867 -0.000867 10 H 0.000046 0.000093 0.000020 -0.000001 -0.000004 -0.000004 11 H -0.000312 -0.000287 -0.000001 -0.000000 0.000000 0.000000 12 O 0.259664 -0.008814 0.000003 -0.000000 0.000001 0.000001 13 H 0.458209 0.010640 -0.000011 -0.000000 0.000000 0.000000 14 H 0.010640 0.539768 0.011345 -0.000033 -0.000005 -0.000005 15 O -0.000011 0.011345 8.281996 0.003809 0.002307 0.002307 16 H -0.000000 -0.000033 0.003809 0.508418 -0.021629 -0.021629 17 H 0.000000 -0.000005 0.002307 -0.021629 0.547434 -0.033721 18 H 0.000000 -0.000005 0.002307 -0.021629 -0.033721 0.547434 Mulliken charges: 1 1 C -0.520795 2 C 0.390569 3 C 0.797902 4 C 0.008282 5 C 0.086623 6 C 0.165516 7 C -0.287250 8 C -0.842063 9 H 0.093542 10 H 0.089189 11 H 0.100327 12 O -0.438957 13 H 0.278977 14 H 0.114305 15 O -0.468447 16 H 0.150920 17 H 0.140680 18 H 0.140680 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088516 2 C 0.390569 3 C 0.797902 4 C 0.122587 5 C 0.086623 6 C 0.265843 7 C -0.198061 8 C -0.748521 12 O -0.159980 15 O -0.468447 Electronic spatial extent (au): = 1577.7530 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0191 Y= -0.0450 Z= -0.0000 Tot= 2.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6633 YY= -58.1700 ZZ= -61.0504 XY= 8.1795 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9646 YY= 0.4579 ZZ= -2.4225 XY= 8.1795 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6934 YYY= 19.3408 ZZZ= -0.0000 XYY= 5.8172 XXY= -31.3364 XXZ= -0.0000 XZZ= -6.2625 YZZ= 3.1928 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.7984 YYYY= -1441.7201 ZZZZ= -73.8248 XXXY= 124.8208 XXXZ= -0.0000 YYYX= 85.3169 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -312.6385 XXZZ= -116.7606 YYZZ= -252.5431 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.3623 N-N= 4.864594062383D+02 E-N=-2.046971898054D+03 KE= 4.584379610380D+02 Symmetry A' KE= 4.416122451440D+02 Symmetry A" KE= 1.682571589396D+01 B after Tr= 0.008107 0.000000 0.002252 Rot= 1.000000 0.000000 0.000789 0.000000 Ang= 0.09 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=1.51492514 B2=1.49986661 B3=1.397202 B4=1.38736087 B5=1.39557923 B6=1.38737195 B7=1.39708188 B8=1.08135792 B9=1.0833623 B10=1.08272461 B11=1.36678243 B12=0.96441576 B13=1.08463332 B14=1.21607308 B15=1.08776995 B16=1.09293128 B17=1.09293128 A1=118.97362902 A2=117.79902694 A3=120.30522893 A4=120.12880349 A5=119.56151139 A6=119.5641378 A7=120.72545589 A8=119.89854167 A9=119.12276384 A10=117.18844799 A11=109.69837763 A12=121.29992116 A13=120.48020735 A14=108.74123629 A15=110.88503371 A16=110.88503371 D1=180. 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=-59.61510052 D15=59.61510052 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 2\\0,1\C,-0.0015031784,0.,-0.0159970255\C,-0.0067244123,0.,1 .4989191183\C,1.3029111678,0.,2.2299830671\C,1.2694552764,0.,3.6267844 588\C,2.4501260197,0.,4.3553356167\C,3.6801250921,0.,3.695984671\C,3.7 132377315,0.,2.3090079287\C,2.5342556817,0.,1.5699615098\H,2.582053462 5,0.,0.4896604728\H,4.6696134931,0.,1.8000685579\H,4.591419541,0.,4.28 06512485\O,2.474109545,0.,5.7219076025\H,1.5719753311,0.,6.0628645091\ H,0.3032357265,0.,4.1195818076\O,-1.0568613239,0.,2.1121451739\H,-1.03 0388123,0.,-0.3690398398\H,0.5163272317,0.8808687882,-0.4038380151\H,0 .5163272317,-0.8808687882,-0.4038380151\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-460.2620802\RMSD=3.744e-09\RMSF=1.913e-04\Dipole=0.6822885, 0.,-0.4072174\Quadrupole=-4.3314533,-1.8010693,6.1325227,0.,-3.1498387 ,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 26 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.1 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 19:59:10 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-1704971/385036/Gau-105108.chk" ---------------------------------------- C8H8O2 3-hydroxyacetophenone conformer 2 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0015031784,0.,-0.0159970255 C,0,-0.0067244123,0.,1.4989191183 C,0,1.3029111678,0.,2.2299830671 C,0,1.2694552764,0.,3.6267844588 C,0,2.4501260197,0.,4.3553356167 C,0,3.6801250921,0.,3.695984671 C,0,3.7132377315,0.,2.3090079287 C,0,2.5342556817,0.,1.5699615098 H,0,2.5820534625,0.,0.4896604728 H,0,4.6696134931,0.,1.8000685579 H,0,4.591419541,0.,4.2806512485 O,0,2.474109545,0.,5.7219076025 H,0,1.5719753311,0.,6.0628645091 H,0,0.3032357265,0.,4.1195818076 O,0,-1.0568613239,0.,2.1121451739 H,0,-1.030388123,0.,-0.3690398398 H,0,0.5163272317,0.8808687882,-0.4038380151 H,0,0.5163272317,-0.8808687882,-0.4038380151 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4999 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2161 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3971 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3874 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3668 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3874 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3915 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) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.885 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.885 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.4496 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.4496 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4079 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9736 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.4802 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.5462 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.799 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.6368 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.5641 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3052 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 118.3948 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.2999 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1288 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 122.6827 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.1884 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.5615 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.1228 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.3157 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.714 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3875 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8985 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.7263 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.7255 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.5482 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 109.6984 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) -59.6151 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 120.3849 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.6151 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -120.3849 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,8) 180.0 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 -0.001503 -0.000000 -0.015997 2 6 0 -0.006724 -0.000000 1.498919 3 6 0 1.302911 -0.000000 2.229983 4 6 0 1.269455 -0.000000 3.626784 5 6 0 2.450126 0.000000 4.355336 6 6 0 3.680125 0.000000 3.695985 7 6 0 3.713238 0.000000 2.309008 8 6 0 2.534256 0.000000 1.569962 9 1 0 2.582053 0.000000 0.489660 10 1 0 4.669613 0.000000 1.800069 11 1 0 4.591420 0.000000 4.280651 12 8 0 2.474110 0.000000 5.721908 13 1 0 1.571975 -0.000000 6.062865 14 1 0 0.303236 -0.000000 4.119582 15 8 0 -1.056861 -0.000000 2.112145 16 1 0 -1.030388 -0.000000 -0.369040 17 1 0 0.516327 0.880869 -0.403838 18 1 0 0.516327 -0.880869 -0.403838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514925 0.000000 3 C 2.597292 1.499867 0.000000 4 C 3.858133 2.481219 1.397202 0.000000 5 C 5.011889 3.767656 2.415207 1.387361 0.000000 6 C 5.228116 4.291848 2.792903 2.411663 1.395579 7 C 4.382345 3.807146 2.411622 2.776438 2.404768 8 C 2.990876 2.541973 1.397082 2.414589 2.786644 9 H 2.632576 2.778556 2.159844 3.400656 3.867926 10 H 5.011729 4.686025 3.394041 3.859788 3.384600 11 H 6.289366 5.374101 3.875503 3.385704 2.142596 12 O 6.249177 4.897772 3.683102 2.416761 1.366782 13 H 6.279203 4.829274 3.842314 2.454792 1.920105 14 H 4.146791 2.638929 2.137740 1.084633 2.159796 15 O 2.375452 1.216073 2.362713 2.775947 4.163035 16 H 1.087770 2.130061 3.492736 4.610411 5.868024 17 H 1.092931 2.161018 2.886461 4.193930 5.212029 18 H 1.092931 2.161018 2.886461 4.193930 5.212029 6 7 8 9 10 6 C 0.000000 7 C 1.387372 0.000000 8 C 2.415159 1.391470 0.000000 9 H 3.389141 2.142336 1.081358 0.000000 10 H 2.138594 1.083362 2.147720 2.464767 0.000000 11 H 1.082725 2.158375 3.402905 4.290590 2.481815 12 O 2.357719 3.630885 4.152382 5.233360 4.494559 13 H 3.169608 4.321625 4.594797 5.663997 5.269420 14 H 3.403354 3.860867 3.387922 4.285947 4.944229 15 O 4.994756 4.774160 3.631816 3.984239 5.734972 16 H 6.222006 5.447378 4.057883 3.713098 6.098774 17 H 5.253008 4.284355 2.957000 2.416918 4.783610 18 H 5.253008 4.284355 2.957000 2.416918 4.783610 11 12 13 14 15 11 H 0.000000 12 O 2.561293 0.000000 13 H 3.506184 0.964416 0.000000 14 H 4.291208 2.698174 2.320786 0.000000 15 O 6.050248 5.049568 4.745415 2.424802 0.000000 16 H 7.295502 7.027172 6.938421 4.682550 2.481326 17 H 6.271104 6.491040 6.611245 4.613314 3.095323 18 H 6.271104 6.491040 6.611245 4.613314 3.095323 16 17 18 16 H 0.000000 17 H 1.780300 0.000000 18 H 1.780300 1.761738 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 0.088801 3.141935 0.000000 2 6 0 -0.720789 1.861481 0.000000 3 6 0 -0.000000 0.546162 0.000000 4 6 0 -0.770729 -0.619235 0.000000 5 6 0 -0.157846 -1.863881 -0.000000 6 6 0 1.234481 -1.959105 -0.000000 7 6 0 1.999697 -0.801848 -0.000000 8 6 0 1.393823 0.450791 -0.000000 9 1 0 2.008483 1.340470 -0.000000 10 1 0 3.080305 -0.879051 -0.000000 11 1 0 1.695658 -2.938701 -0.000000 12 8 0 -0.863854 -3.034201 -0.000000 13 1 0 -1.809234 -2.843535 0.000000 14 1 0 -1.851096 -0.523127 0.000000 15 8 0 -1.936246 1.900180 0.000000 16 1 0 -0.595090 3.987830 0.000000 17 1 0 0.733570 3.195238 0.880869 18 1 0 0.733570 3.195238 -0.880869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6389966 0.9380075 0.6950082 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 486.4594062383 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= 2.26D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385036/Gau-105108.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) = -460.262080246 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.18472644D+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= 1.54D+02 7.42D+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= 4.21D+01 1.49D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 4.82D-01 9.72D-02. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 1.70D-03 4.99D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 4.83D-06 2.89D-04. 50 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 7.13D-09 1.19D-05. 20 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 7.82D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 7.89D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 54 vectors. Isotropic polarizability for W= 0.000000 102.09 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 -- -19.16821 -19.11694 -10.26884 -10.25035 -10.19648 Alpha occ. eigenvalues -- -10.19142 -10.18830 -10.18816 -10.18665 -10.17866 Alpha occ. eigenvalues -- -1.07847 -1.05124 -0.87466 -0.78547 -0.76333 Alpha occ. eigenvalues -- -0.74165 -0.65101 -0.63583 -0.57520 -0.53868 Alpha occ. eigenvalues -- -0.51847 -0.48482 -0.47238 -0.45500 -0.44720 Alpha occ. eigenvalues -- -0.43565 -0.42701 -0.41117 -0.40292 -0.37923 Alpha occ. eigenvalues -- -0.37883 -0.36593 -0.35059 -0.27322 -0.26373 Alpha occ. eigenvalues -- -0.24664 Alpha virt. eigenvalues -- -0.07177 -0.01907 -0.00706 0.00112 0.01625 Alpha virt. eigenvalues -- 0.02499 0.03479 0.04163 0.04307 0.04647 Alpha virt. eigenvalues -- 0.06228 0.06738 0.07099 0.07996 0.08188 Alpha virt. eigenvalues -- 0.09422 0.10266 0.10736 0.11451 0.12969 Alpha virt. eigenvalues -- 0.13600 0.13622 0.13910 0.14367 0.15163 Alpha virt. eigenvalues -- 0.15969 0.16024 0.16804 0.17065 0.17536 Alpha virt. eigenvalues -- 0.18572 0.19056 0.20150 0.20575 0.20756 Alpha virt. eigenvalues -- 0.21500 0.21998 0.22411 0.23221 0.23618 Alpha virt. eigenvalues -- 0.24820 0.25063 0.26265 0.26292 0.27145 Alpha virt. eigenvalues -- 0.27399 0.28628 0.29452 0.29693 0.30262 Alpha virt. eigenvalues -- 0.31460 0.31818 0.32996 0.34729 0.35578 Alpha virt. eigenvalues -- 0.37922 0.38269 0.39952 0.41331 0.41736 Alpha virt. eigenvalues -- 0.44249 0.46309 0.47812 0.49597 0.50145 Alpha virt. eigenvalues -- 0.51211 0.51857 0.52458 0.53403 0.53517 Alpha virt. eigenvalues -- 0.54295 0.55358 0.55603 0.56300 0.59511 Alpha virt. eigenvalues -- 0.59534 0.59946 0.61220 0.61649 0.62225 Alpha virt. eigenvalues -- 0.63402 0.64183 0.65240 0.68046 0.69037 Alpha virt. eigenvalues -- 0.69518 0.70411 0.70486 0.71292 0.72673 Alpha virt. eigenvalues -- 0.74264 0.75308 0.76500 0.77320 0.77927 Alpha virt. eigenvalues -- 0.78969 0.81856 0.82436 0.82754 0.83245 Alpha virt. eigenvalues -- 0.83990 0.86110 0.86480 0.87569 0.90470 Alpha virt. eigenvalues -- 0.96857 0.98685 0.99240 1.00393 1.03600 Alpha virt. eigenvalues -- 1.03751 1.04073 1.07766 1.08721 1.10654 Alpha virt. eigenvalues -- 1.10794 1.13322 1.13380 1.13890 1.14775 Alpha virt. eigenvalues -- 1.17171 1.18388 1.18678 1.20732 1.23556 Alpha virt. eigenvalues -- 1.23746 1.27011 1.28310 1.29823 1.31035 Alpha virt. eigenvalues -- 1.31800 1.32213 1.33132 1.34635 1.37796 Alpha virt. eigenvalues -- 1.38136 1.40108 1.44262 1.48000 1.48662 Alpha virt. eigenvalues -- 1.52355 1.55509 1.59236 1.60445 1.62502 Alpha virt. eigenvalues -- 1.62950 1.63486 1.68556 1.68829 1.71973 Alpha virt. eigenvalues -- 1.73511 1.77726 1.78593 1.80696 1.81197 Alpha virt. eigenvalues -- 1.81450 1.87511 1.91885 1.94228 1.97672 Alpha virt. eigenvalues -- 1.99280 2.00539 2.02309 2.09621 2.09655 Alpha virt. eigenvalues -- 2.17534 2.19788 2.23767 2.25355 2.26422 Alpha virt. eigenvalues -- 2.33073 2.34971 2.37394 2.37791 2.41129 Alpha virt. eigenvalues -- 2.49061 2.56079 2.57995 2.61519 2.61855 Alpha virt. eigenvalues -- 2.62925 2.64503 2.65741 2.66915 2.71830 Alpha virt. eigenvalues -- 2.73748 2.75786 2.77058 2.79730 2.80684 Alpha virt. eigenvalues -- 2.83264 2.84494 2.87915 2.90772 2.92857 Alpha virt. eigenvalues -- 2.94992 3.00200 3.04149 3.05702 3.08932 Alpha virt. eigenvalues -- 3.09801 3.13186 3.13337 3.19435 3.19894 Alpha virt. eigenvalues -- 3.20533 3.25610 3.27767 3.28986 3.29369 Alpha virt. eigenvalues -- 3.31468 3.34113 3.36052 3.37047 3.37666 Alpha virt. eigenvalues -- 3.40137 3.43799 3.44928 3.46337 3.47364 Alpha virt. eigenvalues -- 3.49702 3.53395 3.55004 3.56586 3.56760 Alpha virt. eigenvalues -- 3.59580 3.59808 3.61018 3.63373 3.66243 Alpha virt. eigenvalues -- 3.66686 3.68690 3.69299 3.73357 3.77243 Alpha virt. eigenvalues -- 3.77322 3.80015 3.84926 3.88667 3.91579 Alpha virt. eigenvalues -- 3.93311 3.96206 4.00395 4.03211 4.09485 Alpha virt. eigenvalues -- 4.11123 4.17096 4.19233 4.29518 4.37970 Alpha virt. eigenvalues -- 4.45024 4.57720 4.65011 4.79908 4.89870 Alpha virt. eigenvalues -- 4.99985 5.07607 5.27234 5.39558 5.56235 Alpha virt. eigenvalues -- 5.96287 6.05104 6.81264 6.82822 6.87854 Alpha virt. eigenvalues -- 6.93712 7.02313 7.05028 7.24647 7.27268 Alpha virt. eigenvalues -- 7.30140 7.32926 23.66667 23.93490 23.99506 Alpha virt. eigenvalues -- 24.02263 24.08235 24.14013 24.17470 24.19701 Alpha virt. eigenvalues -- 49.98363 50.04756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707212 -0.323386 0.176767 -0.224644 0.006545 0.009606 2 C -0.323386 6.283457 -1.272058 0.372324 -0.133949 0.126096 3 C 0.176767 -1.272058 7.348407 -0.409006 -0.109825 -0.506706 4 C -0.224644 0.372324 -0.409006 7.094499 -0.507845 0.359810 5 C 0.006545 -0.133949 -0.109825 -0.507845 6.860416 -0.669096 6 C 0.009606 0.126096 -0.506706 0.359810 -0.669096 6.204135 7 C -0.026278 0.055601 0.093357 -0.297670 0.565478 -0.099728 8 C -0.003905 0.295012 0.061073 -0.919302 -0.318242 0.193992 9 H -0.023630 0.030314 -0.107144 0.027018 -0.003955 0.032625 10 H 0.001741 0.000710 0.031975 -0.003094 0.016460 -0.068687 11 H -0.000112 0.001061 -0.008580 0.007277 -0.073792 0.462316 12 O -0.000967 0.003485 0.035638 -0.110873 0.443760 -0.286830 13 H 0.001000 0.007782 -0.031687 0.028025 -0.092661 0.089000 14 H 0.011465 0.007387 0.001659 0.502494 -0.178960 -0.010709 15 O 0.000551 0.247766 -0.080355 0.052297 0.109029 -0.002545 16 H 0.434035 -0.044685 -0.005254 -0.000852 0.001116 -0.000464 17 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 18 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 7 8 9 10 11 12 1 C -0.026278 -0.003905 -0.023630 0.001741 -0.000112 -0.000967 2 C 0.055601 0.295012 0.030314 0.000710 0.001061 0.003485 3 C 0.093357 0.061073 -0.107144 0.031975 -0.008580 0.035638 4 C -0.297670 -0.919302 0.027018 -0.003094 0.007277 -0.110873 5 C 0.565478 -0.318242 -0.003955 0.016460 -0.073792 0.443760 6 C -0.099728 0.193992 0.032625 -0.068687 0.462316 -0.286830 7 C 5.703369 -0.031770 -0.028636 0.413846 -0.060569 -0.014129 8 C -0.031770 7.387456 0.402261 -0.055937 0.016949 0.003095 9 H -0.028636 0.402261 0.584944 -0.005462 -0.000401 0.000213 10 H 0.413846 -0.055937 -0.005462 0.585546 -0.005873 -0.000562 11 H -0.060569 0.016949 -0.000401 -0.005873 0.560098 0.001899 12 O -0.014129 0.003095 0.000213 -0.000562 0.001899 8.113374 13 H -0.002113 -0.006548 -0.000011 0.000046 -0.000312 0.259664 14 H -0.004705 0.004759 -0.000394 0.000093 -0.000287 -0.008814 15 O 0.002598 -0.162971 0.000302 0.000020 -0.000001 0.000003 16 H 0.000200 -0.004099 0.000148 -0.000001 -0.000000 -0.000000 17 H 0.009200 -0.009880 -0.000867 -0.000004 0.000000 0.000001 18 H 0.009200 -0.009880 -0.000867 -0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001000 0.011465 0.000551 0.434035 0.387397 0.387397 2 C 0.007782 0.007387 0.247766 -0.044685 -0.023743 -0.023743 3 C -0.031687 0.001659 -0.080355 -0.005254 -0.008081 -0.008081 4 C 0.028025 0.502494 0.052297 -0.000852 0.010630 0.010630 5 C -0.092661 -0.178960 0.109029 0.001116 -0.000551 -0.000551 6 C 0.089000 -0.010709 -0.002545 -0.000464 0.000834 0.000834 7 C -0.002113 -0.004705 0.002598 0.000200 0.009200 0.009200 8 C -0.006548 0.004759 -0.162971 -0.004099 -0.009880 -0.009880 9 H -0.000011 -0.000394 0.000302 0.000148 -0.000867 -0.000867 10 H 0.000046 0.000093 0.000020 -0.000001 -0.000004 -0.000004 11 H -0.000312 -0.000287 -0.000001 -0.000000 0.000000 0.000000 12 O 0.259664 -0.008814 0.000003 -0.000000 0.000001 0.000001 13 H 0.458209 0.010640 -0.000011 -0.000000 0.000000 0.000000 14 H 0.010640 0.539768 0.011345 -0.000033 -0.000005 -0.000005 15 O -0.000011 0.011345 8.281996 0.003809 0.002307 0.002307 16 H -0.000000 -0.000033 0.003809 0.508418 -0.021629 -0.021629 17 H 0.000000 -0.000005 0.002307 -0.021629 0.547434 -0.033721 18 H 0.000000 -0.000005 0.002307 -0.021629 -0.033721 0.547434 Mulliken charges: 1 1 C -0.520795 2 C 0.390568 3 C 0.797902 4 C 0.008283 5 C 0.086623 6 C 0.165516 7 C -0.287250 8 C -0.842063 9 H 0.093542 10 H 0.089189 11 H 0.100327 12 O -0.438957 13 H 0.278977 14 H 0.114305 15 O -0.468447 16 H 0.150920 17 H 0.140680 18 H 0.140680 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088516 2 C 0.390568 3 C 0.797902 4 C 0.122587 5 C 0.086623 6 C 0.265843 7 C -0.198061 8 C -0.748521 12 O -0.159980 15 O -0.468447 APT charges: 1 1 C -0.118073 2 C 1.007513 3 C -0.206809 4 C -0.136657 5 C 0.541220 6 C -0.093175 7 C 0.020762 8 C -0.107184 9 H 0.050441 10 H 0.034215 11 H 0.059801 12 O -0.714162 13 H 0.286443 14 H 0.078035 15 O -0.756589 16 H 0.019251 17 H 0.017484 18 H 0.017484 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063854 2 C 1.007513 3 C -0.206809 4 C -0.058622 5 C 0.541220 6 C -0.033374 7 C 0.054977 8 C -0.056743 12 O -0.427719 15 O -0.756589 Electronic spatial extent (au): = 1577.7530 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0191 Y= -0.0450 Z= -0.0000 Tot= 2.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6633 YY= -58.1700 ZZ= -61.0504 XY= 8.1795 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9646 YY= 0.4579 ZZ= -2.4225 XY= 8.1795 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6934 YYY= 19.3408 ZZZ= -0.0000 XYY= 5.8172 XXY= -31.3364 XXZ= -0.0000 XZZ= -6.2625 YZZ= 3.1928 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.7983 YYYY= -1441.7200 ZZZZ= -73.8248 XXXY= 124.8208 XXXZ= -0.0000 YYYX= 85.3169 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -312.6384 XXZZ= -116.7606 YYZZ= -252.5431 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 26.3623 N-N= 4.864594062383D+02 E-N=-2.046971901727D+03 KE= 4.584379621328D+02 Symmetry A' KE= 4.416122459908D+02 Symmetry A" KE= 1.682571614208D+01 Exact polarizability: 114.456 -5.211 132.600 0.000 0.000 59.222 Approx polarizability: 197.753 -7.170 193.122 -0.000 -0.000 93.107 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 --- -5.0152 -0.0005 0.0003 0.0004 3.0242 4.7399 Low frequencies --- 52.0415 146.6722 148.0697 Diagonal vibrational polarizability: 5.8366050 19.6563868 72.6698743 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 -- 52.0410 146.6720 148.0696 Red. masses -- 4.2558 1.1349 3.4249 Frc consts -- 0.0068 0.0144 0.0442 IR Inten -- 4.2981 0.0004 0.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.33 0.00 -0.00 -0.01 -0.00 0.00 -0.10 2 6 0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.03 3 6 0.00 -0.00 -0.03 -0.00 -0.00 0.05 0.00 0.00 0.23 4 6 0.00 0.00 0.04 -0.00 -0.00 0.05 0.00 0.00 0.25 5 6 -0.00 -0.00 0.05 0.00 -0.00 0.01 -0.00 0.00 0.03 6 6 -0.00 -0.00 -0.05 0.00 0.00 -0.02 -0.00 -0.00 -0.17 7 6 0.00 -0.00 -0.13 -0.00 0.00 -0.00 0.00 -0.00 -0.07 8 6 0.00 -0.00 -0.11 -0.00 0.00 0.03 0.00 -0.00 0.14 9 1 0.00 -0.00 -0.17 -0.00 0.00 0.03 0.00 -0.00 0.16 10 1 0.00 -0.00 -0.21 -0.00 0.00 -0.02 0.00 -0.00 -0.20 11 1 -0.00 -0.00 -0.05 0.00 0.00 -0.05 -0.00 -0.00 -0.40 12 8 -0.00 0.00 0.16 0.00 -0.00 -0.02 -0.00 0.00 -0.08 13 1 -0.00 0.00 0.20 0.00 -0.00 -0.01 -0.00 0.00 0.04 14 1 0.00 0.00 0.09 -0.00 -0.00 0.05 0.00 0.00 0.32 15 8 0.00 -0.00 -0.29 -0.00 0.00 -0.06 0.00 -0.00 -0.14 16 1 -0.00 -0.00 0.41 0.00 0.00 0.50 -0.00 -0.00 -0.50 17 1 -0.11 -0.18 0.43 0.46 -0.20 -0.34 -0.24 0.22 0.06 18 1 0.11 0.18 0.43 -0.46 0.20 -0.34 0.24 -0.22 0.06 4 5 6 A' A" A' Frequencies -- 190.4627 231.2340 335.7002 Red. masses -- 5.0162 4.0519 3.6344 Frc consts -- 0.1072 0.1276 0.2413 IR Inten -- 7.2277 0.6809 1.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 0.00 -0.00 0.00 -0.02 -0.14 0.29 -0.00 2 6 -0.03 0.04 -0.00 -0.00 0.00 0.01 0.06 0.12 -0.00 3 6 -0.18 -0.04 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 4 6 -0.12 -0.10 -0.00 0.00 0.00 -0.24 -0.01 -0.03 0.00 5 6 0.01 -0.06 -0.00 0.00 0.00 -0.13 -0.02 -0.07 0.00 6 6 0.02 0.05 -0.00 -0.00 -0.00 -0.25 -0.03 -0.10 -0.00 7 6 -0.06 0.10 -0.00 0.00 -0.00 0.01 -0.02 -0.12 0.00 8 6 -0.17 0.03 -0.00 0.00 -0.00 0.25 0.01 -0.09 0.00 9 1 -0.24 0.07 -0.00 0.00 -0.00 0.56 0.05 -0.11 0.00 10 1 -0.06 0.19 -0.00 0.00 -0.00 0.07 -0.02 -0.14 0.00 11 1 0.08 0.08 -0.00 -0.00 -0.00 -0.35 -0.06 -0.12 -0.00 12 8 0.19 -0.17 0.00 -0.00 0.00 0.24 0.10 -0.16 -0.00 13 1 0.16 -0.33 0.00 -0.00 0.00 0.43 0.07 -0.30 -0.00 14 1 -0.13 -0.19 -0.00 0.00 0.00 -0.34 -0.01 -0.03 0.00 15 8 -0.02 0.27 0.00 -0.00 -0.00 0.01 0.06 0.14 0.00 16 1 0.40 0.02 -0.00 -0.00 0.00 -0.01 -0.38 0.10 0.00 17 1 0.24 -0.23 0.00 0.03 0.02 -0.05 -0.16 0.47 0.00 18 1 0.24 -0.23 -0.00 -0.03 -0.02 -0.05 -0.16 0.47 -0.00 7 8 9 A" A' A" Frequencies -- 342.5270 412.0036 427.7882 Red. masses -- 1.1265 5.9791 3.1090 Frc consts -- 0.0779 0.5980 0.3352 IR Inten -- 106.0058 3.3123 3.5069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 -0.00 0.02 2 6 0.00 0.00 0.00 -0.16 0.06 0.00 0.00 -0.00 -0.16 3 6 0.00 0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.19 4 6 0.00 -0.00 -0.01 0.20 -0.12 -0.00 0.00 -0.00 0.19 5 6 -0.00 -0.00 0.01 0.22 -0.13 0.00 0.00 -0.00 -0.05 6 6 -0.00 -0.00 0.03 0.22 -0.19 0.00 0.00 0.00 -0.18 7 6 -0.00 -0.00 -0.01 0.07 -0.05 -0.00 0.00 0.00 0.23 8 6 0.00 -0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.00 -0.03 9 1 0.00 -0.00 -0.01 0.03 -0.09 -0.00 -0.00 0.00 -0.03 10 1 -0.00 -0.00 -0.00 0.08 0.09 -0.00 0.00 0.00 0.54 11 1 -0.00 -0.00 0.08 0.32 -0.15 0.00 0.00 0.00 -0.31 12 8 0.00 -0.00 -0.08 -0.19 0.12 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.99 -0.10 0.54 -0.00 -0.00 0.00 0.23 14 1 0.00 0.00 -0.07 0.17 -0.31 -0.00 0.00 -0.00 0.50 15 8 0.00 0.00 -0.00 -0.16 0.27 -0.00 0.00 0.00 0.06 16 1 -0.00 0.00 -0.00 0.03 0.06 -0.00 0.00 -0.00 0.17 17 1 0.00 0.00 -0.00 -0.05 -0.09 -0.00 -0.07 -0.19 0.08 18 1 -0.00 -0.00 -0.00 -0.05 -0.09 0.00 0.07 0.19 0.08 10 11 12 A' A" A' Frequencies -- 489.4150 519.1341 549.6393 Red. masses -- 4.1710 3.2605 6.0775 Frc consts -- 0.5886 0.5177 1.0818 IR Inten -- 3.1700 6.6727 1.7454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 2 6 -0.17 0.06 0.00 -0.00 -0.00 -0.23 0.09 -0.06 0.00 3 6 0.07 0.09 -0.00 0.00 0.00 -0.10 -0.18 -0.12 0.00 4 6 0.00 0.16 0.00 -0.00 0.00 0.00 -0.22 -0.02 -0.00 5 6 -0.03 0.14 -0.00 0.00 0.00 0.27 0.11 0.19 -0.00 6 6 -0.08 -0.07 -0.00 -0.00 -0.00 0.02 0.10 -0.05 0.00 7 6 0.04 -0.19 0.00 0.00 -0.00 -0.12 0.07 -0.11 0.00 8 6 0.12 -0.12 -0.00 0.00 -0.00 0.18 -0.21 -0.24 -0.00 9 1 0.27 -0.22 -0.00 0.00 -0.00 0.29 -0.34 -0.16 -0.00 10 1 0.03 -0.29 0.00 0.00 -0.00 -0.45 0.09 0.10 0.00 11 1 -0.30 -0.17 0.00 -0.00 -0.00 -0.31 -0.12 -0.15 0.00 12 8 0.20 0.04 0.00 0.00 0.00 -0.07 0.14 0.30 0.00 13 1 0.15 -0.23 0.00 0.00 -0.00 -0.10 0.15 0.32 0.00 14 1 0.01 0.23 0.00 -0.00 0.00 -0.29 -0.24 -0.25 0.00 15 8 -0.18 0.06 -0.00 -0.00 0.00 0.08 0.10 -0.02 -0.00 16 1 0.25 0.12 -0.00 0.00 -0.00 0.23 -0.23 -0.14 -0.00 17 1 0.01 -0.32 -0.01 -0.14 -0.31 0.12 -0.05 0.19 0.01 18 1 0.01 -0.32 0.01 0.14 0.31 0.12 -0.05 0.19 -0.01 13 14 15 A' A" A" Frequencies -- 595.5921 641.4641 692.8805 Red. masses -- 4.3855 3.0465 2.1368 Frc consts -- 0.9166 0.7386 0.6044 IR Inten -- 26.3032 0.0877 22.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.23 -0.00 -0.00 0.00 0.04 0.00 -0.00 -0.02 2 6 0.06 -0.18 -0.00 0.00 0.00 0.22 -0.00 -0.00 -0.06 3 6 0.08 -0.12 0.00 -0.00 -0.00 -0.20 0.00 0.00 0.20 4 6 -0.05 0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.09 5 6 -0.07 0.03 -0.00 -0.00 -0.00 0.26 -0.00 0.00 0.09 6 6 -0.05 0.12 0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.08 7 6 0.12 0.03 -0.00 0.00 0.00 0.08 0.00 -0.00 0.15 8 6 0.13 0.02 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.11 9 1 0.03 0.09 -0.00 -0.00 0.00 0.10 0.00 -0.00 -0.60 10 1 0.11 -0.10 0.00 0.00 0.00 0.07 0.00 -0.00 -0.06 11 1 -0.10 0.10 0.00 0.00 0.00 -0.50 -0.00 -0.00 -0.47 12 8 -0.02 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.01 13 1 -0.03 -0.04 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.02 14 1 -0.04 0.16 0.00 -0.00 -0.00 -0.14 0.00 0.00 -0.51 15 8 0.07 0.26 0.00 0.00 0.00 -0.06 -0.00 -0.00 0.02 16 1 -0.53 -0.50 0.00 -0.00 -0.00 -0.26 0.00 0.00 0.08 17 1 -0.24 0.01 0.01 0.21 0.41 -0.15 -0.07 -0.14 0.05 18 1 -0.24 0.01 -0.01 -0.21 -0.41 -0.15 0.07 0.14 0.05 16 17 18 A' A" A' Frequencies -- 719.6515 794.7734 890.0105 Red. masses -- 6.1318 1.4318 4.7578 Frc consts -- 1.8710 0.5329 2.2205 IR Inten -- 10.2759 30.9841 46.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 -0.00 0.00 -0.00 -0.02 -0.16 -0.15 0.00 2 6 -0.10 0.07 0.00 -0.00 -0.00 -0.01 0.09 0.15 -0.00 3 6 -0.01 -0.14 -0.00 0.00 -0.00 0.08 -0.06 0.22 -0.00 4 6 -0.23 -0.06 0.00 0.00 -0.00 -0.01 -0.05 0.20 0.00 5 6 -0.08 0.00 0.00 -0.00 0.00 0.10 0.01 0.05 -0.00 6 6 0.07 0.20 -0.00 -0.00 -0.00 -0.08 0.18 -0.08 -0.00 7 6 0.45 0.01 -0.00 -0.00 -0.00 -0.06 0.13 0.01 -0.00 8 6 0.12 -0.12 -0.00 0.00 0.00 -0.11 -0.15 -0.09 0.00 9 1 -0.12 0.05 0.00 0.00 0.00 0.57 -0.10 -0.12 -0.00 10 1 0.45 -0.06 0.00 -0.00 -0.00 0.65 0.16 0.42 0.00 11 1 -0.08 0.12 0.00 -0.00 -0.00 0.39 0.16 -0.09 0.00 12 8 -0.13 -0.10 -0.00 0.00 0.00 -0.01 -0.10 -0.17 0.00 13 1 -0.11 -0.02 -0.00 0.00 0.00 -0.06 -0.11 -0.17 -0.00 14 1 -0.23 0.01 0.00 0.00 0.00 -0.19 -0.05 0.26 -0.00 15 8 -0.12 -0.04 -0.00 -0.00 0.00 0.00 0.13 -0.03 0.00 16 1 0.30 0.35 -0.00 0.00 -0.00 0.05 0.01 -0.03 -0.00 17 1 0.11 0.02 -0.01 -0.05 -0.08 0.03 -0.11 -0.38 -0.02 18 1 0.11 0.02 0.01 0.05 0.08 0.03 -0.11 -0.38 0.02 19 20 21 A" A" A" Frequencies -- 902.8506 906.1662 981.0709 Red. masses -- 1.5298 1.3564 1.3149 Frc consts -- 0.7347 0.6562 0.7456 IR Inten -- 18.2174 1.1920 0.0773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 0.02 -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 0.04 0.00 -0.00 -0.04 0.00 -0.00 0.01 4 6 -0.00 0.00 -0.17 0.00 -0.00 0.06 -0.00 -0.00 -0.02 5 6 0.00 0.00 0.10 -0.00 -0.00 0.03 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.06 -0.00 0.00 -0.11 -0.00 0.00 0.08 7 6 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.13 8 6 -0.00 -0.00 0.04 0.00 0.00 0.11 0.00 -0.00 0.06 9 1 -0.00 -0.00 -0.24 0.00 0.00 -0.62 0.00 -0.00 -0.38 10 1 0.00 0.00 -0.01 -0.00 -0.00 0.13 -0.00 -0.00 0.77 11 1 0.00 -0.00 0.28 -0.00 0.00 0.63 -0.00 0.00 -0.49 12 8 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 -0.00 0.00 0.90 0.00 -0.00 -0.38 -0.00 -0.00 0.07 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 0.03 0.00 0.00 -0.06 0.00 0.00 -0.01 17 1 -0.04 -0.06 0.02 0.05 0.08 -0.03 0.01 0.00 -0.00 18 1 0.04 0.06 0.02 -0.05 -0.08 -0.03 -0.01 -0.00 -0.00 22 23 24 A' A' A" Frequencies -- 985.5262 1016.9444 1046.9014 Red. masses -- 1.9182 6.0121 1.9032 Frc consts -- 1.0977 3.6633 1.2290 IR Inten -- 12.5583 5.3044 0.8933 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.16 2 6 -0.04 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.21 3 6 -0.02 0.05 -0.00 -0.02 0.03 -0.00 0.00 0.00 -0.07 4 6 0.01 0.11 0.00 0.40 0.00 0.00 -0.00 -0.00 0.02 5 6 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.06 -0.07 -0.00 -0.18 0.32 -0.00 -0.00 0.00 -0.01 7 6 0.04 0.00 -0.00 0.06 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.03 0.00 0.00 -0.23 -0.32 0.00 0.00 0.00 0.02 9 1 -0.05 0.02 -0.00 -0.31 -0.28 -0.00 0.00 -0.00 -0.10 10 1 0.05 0.17 0.00 0.05 0.05 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.11 0.00 -0.29 0.28 0.00 0.00 0.00 0.02 12 8 -0.02 -0.05 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 13 1 -0.04 -0.12 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 14 1 0.03 0.26 -0.00 0.41 -0.01 -0.00 -0.00 -0.00 -0.11 15 8 -0.09 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 16 1 -0.36 -0.42 0.00 -0.09 -0.10 0.00 0.00 0.00 0.34 17 1 0.03 0.49 0.06 0.00 0.08 0.01 -0.36 -0.49 0.15 18 1 0.03 0.49 -0.06 0.00 0.08 -0.01 0.36 0.49 0.15 25 26 27 A' A' A' Frequencies -- 1088.3921 1109.4266 1185.9092 Red. masses -- 1.8785 1.5830 1.2671 Frc consts -- 1.3111 1.1480 1.0499 IR Inten -- 2.2933 17.5962 48.5294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.00 0.03 -0.04 0.00 0.00 -0.01 -0.00 2 6 -0.02 -0.09 -0.00 0.00 0.04 -0.00 -0.00 0.02 0.00 3 6 0.10 -0.14 0.00 -0.01 0.06 0.00 0.02 0.01 -0.00 4 6 -0.01 0.07 -0.00 -0.09 0.00 -0.00 0.03 -0.00 0.00 5 6 -0.01 -0.00 -0.00 0.04 -0.02 -0.00 -0.08 -0.01 0.00 6 6 0.06 -0.01 -0.00 0.04 0.11 0.00 0.05 0.00 0.00 7 6 -0.10 0.05 -0.00 -0.09 -0.01 0.00 0.02 -0.07 -0.00 8 6 -0.03 -0.09 -0.00 0.06 -0.09 -0.00 -0.05 0.03 0.00 9 1 -0.03 -0.11 0.00 0.47 -0.37 0.00 -0.36 0.24 -0.00 10 1 -0.08 0.33 -0.00 -0.11 -0.15 -0.00 -0.01 -0.51 0.00 11 1 0.37 0.14 -0.00 0.53 0.35 -0.00 0.54 0.24 -0.00 12 8 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.06 0.00 13 1 -0.00 -0.02 0.00 0.03 0.19 -0.00 -0.09 -0.41 0.00 14 1 0.04 0.70 0.00 -0.11 -0.15 0.00 0.04 0.05 -0.00 15 8 -0.01 0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 16 1 0.21 0.28 -0.00 -0.16 -0.19 -0.00 -0.02 -0.03 0.00 17 1 0.05 -0.10 -0.04 -0.02 0.10 0.03 -0.01 0.01 0.01 18 1 0.05 -0.10 0.04 -0.02 0.10 -0.03 -0.01 0.01 -0.01 28 29 30 A' A' A' Frequencies -- 1196.2239 1235.0223 1300.8440 Red. masses -- 1.2286 2.8376 3.2639 Frc consts -- 1.0358 2.5501 3.2541 IR Inten -- 130.9182 58.0789 208.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.05 -0.09 -0.00 0.04 -0.05 -0.00 2 6 0.00 0.03 0.00 0.00 0.28 0.00 -0.02 0.18 0.00 3 6 -0.02 -0.02 -0.00 0.04 -0.07 -0.00 0.21 -0.17 -0.00 4 6 -0.02 0.04 0.00 -0.01 -0.08 0.00 -0.01 0.02 0.00 5 6 0.08 -0.03 0.00 -0.10 -0.17 0.00 0.09 0.22 0.00 6 6 -0.02 0.01 0.00 -0.04 -0.04 -0.00 0.05 0.02 -0.00 7 6 -0.00 -0.03 -0.00 0.03 0.05 -0.00 -0.13 -0.00 -0.00 8 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 -0.00 9 1 -0.28 0.20 -0.00 0.01 -0.01 -0.00 -0.49 0.30 -0.00 10 1 -0.03 -0.47 0.00 0.06 0.45 -0.00 -0.14 0.14 0.00 11 1 -0.04 0.01 0.00 -0.03 -0.04 0.00 -0.13 -0.05 0.00 12 8 0.02 -0.06 0.00 0.06 0.10 0.00 -0.06 -0.09 0.00 13 1 0.15 0.66 0.00 0.05 0.01 0.00 -0.07 -0.11 0.00 14 1 0.00 0.42 -0.00 0.03 0.57 -0.00 -0.05 -0.53 -0.00 15 8 0.00 -0.01 -0.00 -0.02 -0.04 -0.00 -0.04 -0.01 -0.00 16 1 -0.03 -0.04 0.00 -0.32 -0.38 0.00 -0.16 -0.20 0.00 17 1 -0.01 0.01 0.01 -0.12 0.05 0.10 -0.11 0.02 0.10 18 1 -0.01 0.01 -0.01 -0.12 0.05 -0.10 -0.11 0.02 -0.10 31 32 33 A' A' A' Frequencies -- 1346.8811 1356.2480 1388.1197 Red. masses -- 1.4858 4.7710 1.3187 Frc consts -- 1.5881 5.1705 1.4971 IR Inten -- 5.5185 26.2533 34.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.08 -0.13 0.00 2 6 -0.00 0.04 0.00 0.00 -0.04 -0.00 0.00 0.05 -0.00 3 6 -0.06 -0.07 -0.00 0.25 0.14 0.00 -0.00 -0.02 0.00 4 6 0.02 -0.06 0.00 -0.04 -0.24 -0.00 -0.00 -0.01 -0.00 5 6 0.07 0.07 0.00 -0.19 0.08 -0.00 0.03 -0.00 -0.00 6 6 0.09 0.05 -0.00 0.18 0.11 0.00 0.01 0.01 0.00 7 6 -0.03 0.00 -0.00 -0.01 -0.23 0.00 -0.01 0.02 0.00 8 6 -0.04 0.05 0.00 -0.20 0.12 0.00 0.01 -0.01 -0.00 9 1 0.41 -0.26 -0.00 0.17 -0.13 0.00 0.01 -0.01 0.00 10 1 -0.06 -0.42 -0.00 0.02 0.31 0.00 -0.02 -0.07 0.00 11 1 -0.35 -0.15 -0.00 -0.22 -0.08 0.00 -0.08 -0.03 0.00 12 8 -0.04 -0.00 0.00 0.02 -0.03 -0.00 -0.01 0.01 -0.00 13 1 -0.12 -0.40 0.00 0.14 0.61 -0.00 -0.03 -0.11 -0.00 14 1 0.07 0.43 0.00 -0.00 0.18 0.00 0.00 0.07 -0.00 15 8 0.01 -0.01 -0.00 -0.03 0.02 0.00 0.00 -0.01 0.00 16 1 -0.11 -0.08 0.00 0.10 0.06 -0.00 0.40 0.27 -0.00 17 1 -0.04 -0.08 0.04 0.04 0.10 -0.04 0.22 0.49 -0.24 18 1 -0.04 -0.08 -0.04 0.04 0.10 0.04 0.22 0.49 0.24 34 35 36 A' A" A' Frequencies -- 1470.6067 1479.2990 1480.9613 Red. masses -- 1.0594 1.0470 2.9391 Frc consts -- 1.3499 1.3499 3.7980 IR Inten -- 12.1820 10.9119 145.2844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.00 -0.00 -0.06 -0.01 -0.02 0.00 2 6 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.06 0.00 3 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.15 -0.17 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.02 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.21 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.07 0.00 7 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.10 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.13 0.00 9 1 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.39 -0.12 0.00 10 1 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.13 0.35 -0.00 11 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.58 0.25 -0.00 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.00 13 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.07 0.29 -0.00 14 1 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.14 0.03 -0.00 15 8 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 16 1 -0.37 -0.25 -0.00 -0.00 -0.00 0.73 0.00 -0.00 -0.00 17 1 0.49 -0.16 -0.36 -0.17 0.45 0.06 0.05 0.05 -0.05 18 1 0.49 -0.16 0.36 0.17 -0.45 0.06 0.05 0.05 0.05 37 38 39 A' A' A' Frequencies -- 1531.7259 1632.1454 1637.7569 Red. masses -- 2.3782 5.7896 5.7558 Frc consts -- 3.2874 9.0869 9.0960 IR Inten -- 4.3360 85.5081 11.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 2 6 -0.01 0.02 -0.00 -0.07 0.03 -0.00 -0.05 0.01 -0.00 3 6 0.10 -0.10 0.00 -0.21 -0.15 0.00 0.16 -0.12 0.00 4 6 0.03 0.11 -0.00 0.10 0.25 0.00 -0.09 0.24 -0.00 5 6 -0.15 -0.02 -0.00 -0.21 -0.16 -0.00 0.26 -0.23 -0.00 6 6 0.05 -0.09 -0.00 0.30 0.19 -0.00 -0.15 0.10 0.00 7 6 0.06 0.18 0.00 -0.13 -0.20 -0.00 0.09 -0.24 -0.00 8 6 -0.14 0.01 -0.00 0.15 0.03 0.00 -0.24 0.21 0.00 9 1 0.35 -0.35 0.00 -0.09 0.20 -0.00 0.37 -0.21 0.00 10 1 0.01 -0.56 -0.00 -0.12 0.24 0.00 0.14 0.30 0.00 11 1 -0.03 -0.15 0.00 -0.48 -0.18 -0.00 0.02 0.20 0.00 12 8 0.04 -0.01 -0.00 0.03 0.01 -0.00 -0.03 0.04 -0.00 13 1 0.09 0.30 0.00 0.05 0.19 0.00 -0.09 -0.36 -0.00 14 1 -0.02 -0.43 0.00 0.04 -0.37 0.00 -0.15 -0.28 0.00 15 8 -0.01 0.00 0.00 0.06 -0.01 0.00 0.02 0.00 0.00 16 1 0.02 0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 17 1 -0.03 0.03 0.02 0.03 0.01 -0.03 0.00 0.02 0.00 18 1 -0.03 0.03 -0.02 0.03 0.01 0.03 0.00 0.02 -0.00 40 41 42 A' A' A" Frequencies -- 1737.0247 3034.4852 3089.8481 Red. masses -- 10.5975 1.0373 1.0991 Frc consts -- 18.8393 5.6274 6.1825 IR Inten -- 196.8601 2.4934 6.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.09 2 6 0.73 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.09 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.04 0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.08 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.00 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.04 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.47 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.23 0.19 -0.00 -0.25 0.30 -0.00 0.00 -0.00 -0.02 17 1 -0.17 -0.07 0.11 0.38 0.03 0.53 0.43 0.03 0.56 18 1 -0.17 -0.07 -0.11 0.38 0.03 -0.53 -0.43 -0.03 0.56 43 44 45 A' A' A' Frequencies -- 3140.2841 3168.1711 3172.3553 Red. masses -- 1.1014 1.0899 1.0876 Frc consts -- 6.3993 6.4456 6.4488 IR Inten -- 11.3514 8.6146 5.9843 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -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 0.01 -0.03 -0.00 7 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 0.01 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.15 -0.21 -0.00 10 1 -0.01 0.00 0.00 0.12 -0.01 -0.00 0.88 -0.06 0.00 11 1 0.00 -0.00 0.00 -0.02 0.03 0.00 -0.16 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 0.01 -0.00 -0.00 0.98 -0.08 0.00 -0.13 0.01 -0.00 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.58 0.72 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 17 1 -0.15 -0.02 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 18 1 -0.15 -0.02 0.22 -0.00 0.00 0.00 -0.00 -0.00 0.01 46 47 48 A' A' A' Frequencies -- 3192.3028 3201.5762 3821.2090 Red. masses -- 1.0921 1.0932 1.0660 Frc consts -- 6.5573 6.6021 9.1708 IR Inten -- 5.2207 5.0047 68.3577 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 0.03 -0.07 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 7 6 0.02 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.02 -0.02 -0.00 -0.04 -0.07 -0.00 0.00 0.00 -0.00 9 1 0.19 0.28 0.00 0.51 0.74 0.00 -0.00 -0.00 -0.00 10 1 -0.26 0.01 -0.00 0.35 -0.03 0.00 0.00 -0.00 0.00 11 1 -0.39 0.81 -0.00 0.10 -0.21 -0.00 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.00 13 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.98 -0.18 -0.00 14 1 0.01 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.01 0.01 -0.00 -0.01 -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 -- 683.874024 1924.015654 2596.719365 X -0.168915 0.985631 0.000000 Y 0.985631 0.168915 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) 0.12665 0.04502 0.03336 Rotational constants (GHZ): 2.63900 0.93801 0.69501 Zero-point vibrational energy 370934.1 (Joules/Mol) 88.65538 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.88 211.03 213.04 274.03 332.69 (Kelvin) 483.00 492.82 592.78 615.49 704.16 746.92 790.81 856.92 922.92 996.90 1035.42 1143.50 1280.53 1299.00 1303.77 1411.54 1417.95 1463.16 1506.26 1565.95 1596.22 1706.26 1721.10 1776.92 1871.62 1937.86 1951.34 1997.19 2115.88 2128.38 2130.77 2203.81 2348.29 2356.37 2499.19 4365.95 4445.60 4518.17 4558.29 4564.31 4593.01 4606.35 5497.87 Zero-point correction= 0.141281 (Hartree/Particle) Thermal correction to Energy= 0.150362 Thermal correction to Enthalpy= 0.151306 Thermal correction to Gibbs Free Energy= 0.106932 Sum of electronic and zero-point Energies= -460.120799 Sum of electronic and thermal Energies= -460.111718 Sum of electronic and thermal Enthalpies= -460.110774 Sum of electronic and thermal Free Energies= -460.155148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.354 34.438 93.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.614 Vibrational 92.576 28.476 23.142 Vibration 1 0.596 1.977 4.738 Vibration 2 0.617 1.906 2.715 Vibration 3 0.617 1.905 2.697 Vibration 4 0.634 1.853 2.223 Vibration 5 0.653 1.793 1.869 Vibration 6 0.717 1.604 1.233 Vibration 7 0.722 1.590 1.200 Vibration 8 0.776 1.444 0.920 Vibration 9 0.789 1.410 0.866 Vibration 10 0.845 1.274 0.685 Vibration 11 0.874 1.208 0.612 Vibration 12 0.905 1.140 0.545 Vibration 13 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.652474D-49 -49.185437 -113.253653 Total V=0 0.630098D+16 15.799408 36.379482 Vib (Bot) 0.158088D-62 -62.801100 -144.604878 Vib (Bot) 1 0.397150D+01 0.598955 1.379145 Vib (Bot) 2 0.138378D+01 0.141066 0.324817 Vib (Bot) 3 0.137017D+01 0.136776 0.314937 Vib (Bot) 4 0.105063D+01 0.021451 0.049393 Vib (Bot) 5 0.851309D+00 -0.069913 -0.160980 Vib (Bot) 6 0.554623D+00 -0.256002 -0.589466 Vib (Bot) 7 0.541235D+00 -0.266614 -0.613902 Vib (Bot) 8 0.428774D+00 -0.367772 -0.846826 Vib (Bot) 9 0.408003D+00 -0.389337 -0.896482 Vib (Bot) 10 0.338956D+00 -0.469856 -1.081884 Vib (Bot) 11 0.311175D+00 -0.506995 -1.167399 Vib (Bot) 12 0.285617D+00 -0.544215 -1.253102 Vib (Bot) 13 0.251844D+00 -0.598869 -1.378947 Vib (V=0) 0.152667D+03 2.183745 5.028258 Vib (V=0) 1 0.450285D+01 0.653488 1.504711 Vib (V=0) 2 0.197134D+01 0.294761 0.678713 Vib (V=0) 3 0.195855D+01 0.291935 0.672206 Vib (V=0) 4 0.166354D+01 0.221034 0.508949 Vib (V=0) 5 0.148728D+01 0.172393 0.396951 Vib (V=0) 6 0.124673D+01 0.095773 0.220525 Vib (V=0) 7 0.123684D+01 0.092314 0.212561 Vib (V=0) 8 0.115867D+01 0.063960 0.147273 Vib (V=0) 9 0.114534D+01 0.058935 0.135703 Vib (V=0) 10 0.110406D+01 0.042994 0.098996 Vib (V=0) 11 0.108892D+01 0.036997 0.085189 Vib (V=0) 12 0.107583D+01 0.031743 0.073090 Vib (V=0) 13 0.105984D+01 0.025242 0.058122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.661684D+06 5.820650 13.402543 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004814 0.000000000 -0.000015811 2 6 0.000052989 -0.000000000 -0.000030796 3 6 0.000279371 0.000000000 -0.000563500 4 6 0.000006143 0.000000000 0.000429824 5 6 -0.000100103 -0.000000000 0.000027054 6 6 0.000197201 -0.000000000 -0.000595467 7 6 0.000300621 -0.000000000 0.000582685 8 6 -0.000680191 0.000000000 0.000007622 9 1 0.000006081 0.000000000 -0.000005130 10 1 -0.000045947 0.000000000 -0.000029470 11 1 -0.000014942 -0.000000000 0.000092181 12 8 -0.000103853 0.000000000 0.000224086 13 1 0.000080108 0.000000000 -0.000079713 14 1 0.000019087 0.000000000 -0.000074942 15 8 -0.000006932 0.000000000 0.000039002 16 1 0.000005122 -0.000000000 0.000019760 17 1 0.000000215 0.000005685 -0.000013693 18 1 0.000000215 -0.000005685 -0.000013693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680191 RMS 0.000191252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000434700 RMS 0.000092600 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 --- 0.00130 0.00406 0.00575 0.01453 0.01706 Eigenvalues --- 0.01739 0.02057 0.02196 0.02438 0.02509 Eigenvalues --- 0.02777 0.03070 0.03502 0.05494 0.05540 Eigenvalues --- 0.10745 0.11227 0.11636 0.12027 0.12437 Eigenvalues --- 0.13061 0.13078 0.16597 0.18012 0.19012 Eigenvalues --- 0.19346 0.20081 0.20969 0.22469 0.25775 Eigenvalues --- 0.29810 0.31575 0.33279 0.33392 0.34227 Eigenvalues --- 0.34850 0.35579 0.35800 0.36079 0.36749 Eigenvalues --- 0.37458 0.41357 0.44276 0.45863 0.46443 Eigenvalues --- 0.50969 0.52675 0.80800 Angle between quadratic step and forces= 26.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037296 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.56D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86279 0.00002 0.00000 0.00008 0.00008 2.86287 R2 2.05559 -0.00001 0.00000 -0.00002 -0.00002 2.05556 R3 2.06534 0.00001 0.00000 0.00002 0.00002 2.06536 R4 2.06534 0.00001 0.00000 0.00002 0.00002 2.06536 R5 2.83434 -0.00004 0.00000 -0.00020 -0.00020 2.83414 R6 2.29805 0.00003 0.00000 0.00006 0.00006 2.29810 R7 2.64033 0.00035 0.00000 0.00127 0.00127 2.64160 R8 2.64010 -0.00043 0.00000 -0.00146 -0.00146 2.63865 R9 2.62173 0.00000 0.00000 -0.00042 -0.00042 2.62132 R10 2.04966 -0.00005 0.00000 -0.00016 -0.00016 2.04950 R11 2.63726 0.00020 0.00000 0.00088 0.00088 2.63815 R12 2.58284 0.00014 0.00000 0.00037 0.00037 2.58321 R13 2.62175 -0.00033 0.00000 -0.00124 -0.00124 2.62051 R14 2.04605 0.00004 0.00000 0.00013 0.00013 2.04619 R15 2.62950 0.00038 0.00000 0.00130 0.00130 2.63080 R16 2.04726 -0.00003 0.00000 -0.00008 -0.00008 2.04718 R17 2.04347 0.00001 0.00000 0.00003 0.00003 2.04350 R18 1.82248 -0.00010 0.00000 -0.00018 -0.00018 1.82230 A1 1.89789 -0.00003 0.00000 -0.00031 -0.00031 1.89758 A2 1.93531 0.00002 0.00000 0.00016 0.00016 1.93547 A3 1.93531 0.00002 0.00000 0.00016 0.00016 1.93547 A4 1.91026 0.00000 0.00000 -0.00002 -0.00002 1.91024 A5 1.91026 0.00000 0.00000 -0.00002 -0.00002 1.91024 A6 1.87462 -0.00001 0.00000 0.00003 0.00003 1.87465 A7 2.07648 0.00005 0.00000 0.00021 0.00021 2.07669 A8 2.10278 0.00001 0.00000 -0.00004 -0.00004 2.10273 A9 2.10393 -0.00006 0.00000 -0.00017 -0.00017 2.10376 A10 2.05598 0.00001 0.00000 -0.00010 -0.00010 2.05588 A11 2.14042 0.00001 0.00000 0.00015 0.00015 2.14057 A12 2.08679 -0.00003 0.00000 -0.00005 -0.00005 2.08674 A13 2.09972 0.00001 0.00000 -0.00007 -0.00007 2.09965 A14 2.06638 -0.00006 0.00000 -0.00064 -0.00064 2.06574 A15 2.11708 0.00005 0.00000 0.00071 0.00071 2.11779 A16 2.09664 -0.00006 0.00000 -0.00009 -0.00009 2.09655 A17 2.14122 -0.00005 0.00000 -0.00003 -0.00003 2.14119 A18 2.04532 0.00010 0.00000 0.00012 0.00012 2.04545 A19 2.08674 0.00000 0.00000 0.00006 0.00006 2.08680 A20 2.07908 -0.00009 0.00000 -0.00097 -0.00097 2.07811 A21 2.11736 0.00009 0.00000 0.00092 0.00092 2.11827 A22 2.10686 0.00005 0.00000 0.00003 0.00003 2.10689 A23 2.08370 0.00002 0.00000 0.00065 0.00065 2.08436 A24 2.09262 -0.00007 0.00000 -0.00068 -0.00068 2.09194 A25 2.08962 0.00002 0.00000 0.00012 0.00012 2.08974 A26 2.10706 -0.00001 0.00000 0.00028 0.00028 2.10734 A27 2.08651 -0.00002 0.00000 -0.00041 -0.00041 2.08610 A28 1.91460 -0.00008 0.00000 -0.00062 -0.00062 1.91397 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 -1.04048 -0.00001 0.00000 -0.00012 -0.00012 -1.04060 D4 2.10111 -0.00001 0.00000 -0.00012 -0.00012 2.10099 D5 1.04048 0.00001 0.00000 0.00012 0.00012 1.04060 D6 -2.10111 0.00001 0.00000 0.00012 0.00012 -2.10099 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -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 0.000435 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.340818D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2161 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0003 ! ! R8 R(3,8) 1.3971 -DE/DX = -0.0004 ! ! R9 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0846 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3956 -DE/DX = 0.0002 ! ! R12 R(5,12) 1.3668 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3874 -DE/DX = -0.0003 ! ! R14 R(6,11) 1.0827 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3915 -DE/DX = 0.0004 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9644 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 108.7412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.885 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.885 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4496 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4496 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9736 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.4802 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.5462 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.799 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6368 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3052 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.3948 -DE/DX = -0.0001 ! ! A15 A(5,4,14) 121.2999 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 120.1288 -DE/DX = -0.0001 ! ! A17 A(4,5,12) 122.6827 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.1884 -DE/DX = 0.0001 ! ! A19 A(5,6,7) 119.5615 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.1228 -DE/DX = -0.0001 ! ! A21 A(7,6,11) 121.3157 -DE/DX = 0.0001 ! ! A22 A(6,7,8) 120.714 -DE/DX = 0.0001 ! ! A23 A(6,7,10) 119.3875 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8985 -DE/DX = -0.0001 ! ! A25 A(3,8,7) 119.7263 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7255 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5482 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.6984 -DE/DX = -0.0001 ! ! 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) -59.6151 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.3849 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.6151 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.3849 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -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 0.794572D+00 0.201960D+01 0.673666D+01 x 0.682289D+00 0.173421D+01 0.578469D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.407218D+00 -0.103504D+01 -0.345254D+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 0.102093D+03 0.151286D+02 0.168328D+02 aniso 0.668103D+02 0.990027D+01 0.110155D+02 xx 0.124273D+03 0.184154D+02 0.204899D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.592222D+02 0.877583D+01 0.976443D+01 zx 0.104356D+02 0.154640D+01 0.172060D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.122783D+03 0.181946D+02 0.202442D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02741392 0.00000000 0.01305368 6 2.42575953 0.00000000 -1.46259103 6 4.88040660 -0.00000000 -0.04549023 6 7.11457232 -0.00000000 -1.45255860 6 9.44024152 -0.00000000 -0.24229338 6 9.56155794 -0.00000000 2.39217734 6 7.34300208 -0.00000000 3.78917371 6 5.00193786 -0.00000000 2.59181319 1 3.29524209 -0.00000000 3.71562833 1 7.44338911 -0.00000000 5.83396904 1 11.39286126 -0.00000000 3.30467991 8 11.68098363 -0.00000000 -1.52687902 1 11.36054623 -0.00000000 -3.32096911 1 6.97845834 -0.00000000 -3.49769400 8 2.40379065 0.00000000 -3.76053108 1 -1.59674961 0.00000000 -1.31458504 1 -0.15524672 -1.66460076 1.22894664 1 -0.15524672 1.66460076 1.22894664 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.794572D+00 0.201960D+01 0.673666D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.794572D+00 0.201960D+01 0.673666D+01 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 0.102093D+03 0.151286D+02 0.168328D+02 aniso 0.668103D+02 0.990027D+01 0.110155D+02 xx 0.132359D+03 0.196136D+02 0.218231D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.592222D+02 0.877583D+01 0.976443D+01 zx 0.560950D+01 0.831242D+00 0.924881D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114697D+03 0.169963D+02 0.189110D+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 2\\0,1\C,-0.001503 1784,0.,-0.0159970255\C,-0.0067244123,0.,1.4989191183\C,1.3029111678,0 .,2.2299830671\C,1.2694552764,0.,3.6267844588\C,2.4501260197,0.,4.3553 356167\C,3.6801250921,0.,3.695984671\C,3.7132377315,0.,2.3090079287\C, 2.5342556817,0.,1.5699615098\H,2.5820534625,0.,0.4896604728\H,4.669613 4931,0.,1.8000685579\H,4.591419541,0.,4.2806512485\O,2.474109545,0.,5. 7219076025\H,1.5719753311,0.,6.0628645091\H,0.3032357265,0.,4.11958180 76\O,-1.0568613239,0.,2.1121451739\H,-1.030388123,0.,-0.3690398398\H,0 .5163272317,0.8808687882,-0.4038380151\H,0.5163272317,-0.8808687882,-0 .4038380151\\Version=ES64L-G16RevC.01\State=1-A'\HF=-460.2620802\RMSD= 2.670e-09\RMSF=1.913e-04\ZeroPoint=0.1412813\Thermal=0.1503619\ETot=-4 60.1117184\HTot=-460.1107742\GTot=-460.1551479\Dipole=0.6822888,0.,-0. 4072179\DipoleDeriv=0.0140971,0.,0.0045935,0.,0.0690989,0.,-0.0605457, 0.,-0.4374139,1.6333803,0.,0.3673813,0.,0.1505784,0.,0.2422183,0.,1.23 85795,-0.4245735,0.,-0.2979293,0.,-0.0253907,0.,-0.4842311,0.,-0.17046 35,-0.0071437,0.,-0.3574952,0.,-0.1217106,0.,0.2117955,0.,-0.281116,-0 .0879822,0.,-0.0154555,0.,0.0794514,0.,0.02685,0.,1.6321907,0.0433806, 0.,0.2328824,0.,-0.1327804,0.,-0.0674923,0.,-0.1901249,0.1531982,0.,-0 .0864133,0.,-0.1308067,0.,-0.0090219,0.,0.0398956,-0.1170539,0.,0.1206 298,0.,-0.1233204,0.,-0.0287716,0.,-0.0811773,0.0898345,0.,0.0076361,0 .,0.1303581,0.,0.0006275,0.,-0.06887,-0.0616184,0.,0.0555287,0.,0.1307 821,0.,0.0685515,0.,0.0334801,-0.0035408,0.,-0.0619933,0.,0.143036,0., -0.0604627,0.,0.0399067,-0.1586475,0.,0.072693,0.,-0.3547452,0.,-0.030 3275,0.,-1.629093,0.1469145,0.,-0.0354268,0.,0.3236068,0.,-0.0511788,0 .,0.388808,0.0606234,0.,0.0980325,0.,0.1384573,0.,0.057265,0.,0.035025 ,-1.277846,0.,-0.0388865,0.,-0.3267582,0.,0.1925669,0.,-0.6651617,-0.0 650499,0.,-0.0897761,0.,0.0890751,0.,-0.0276334,0.,0.0337267,0.0310136 ,-0.0746451,0.0119994,-0.0727538,-0.0194659,0.0340851,0.0098951,0.0047 497,0.040904,0.0310136,0.0746451,0.0119994,0.0727538,-0.0194659,-0.034 0851,0.0098951,-0.0047497,0.040904\Polar=124.2732532,0.,59.2222258,10. 4356134,0.,122.7829753\Quadrupole=-4.3314544,-1.801071,6.1325254,0.,-3 .1498406,0.\PG=CS [SG(C8H6O2),X(H2)]\NImag=0\\0.59878614,0.,0.51896833 ,0.00659242,0.,0.45155200,-0.08849411,0.,-0.02238139,0.76849843,0.,-0. 08636376,0.,0.,0.22243671,-0.02718493,0.,-0.17227647,-0.17948629,0.,0. 61815389,0.00514509,0.,-0.00405973,-0.12490546,0.,-0.04613812,0.628905 09,0.,0.01544574,0.,0.,-0.07789478,0.,0.,0.14129454,-0.02590435,0.,-0. 01326847,-0.03093196,0.,-0.14528730,-0.04531873,0.,0.65646938,-0.00575 939,0.,-0.00080975,-0.00058846,0.,-0.03390381,-0.12069201,0.,0.0367156 0,0.72341283,0.,0.00122882,0.,0.,0.00322964,0.,0.,-0.06082309,0.,0.,0. 12476027,-0.00194170,0.,0.00160160,-0.02560297,0.,-0.01896066,-0.01026 491,0.,-0.30765202,-0.01904902,0.,0.67847787,0.00146147,0.,-0.00092679 ,0.00868255,0.,0.00169685,0.03399854,0.,-0.07792933,-0.28063490,0.,-0. 03810051,0.70033899,0.,-0.00051225,0.,0.,0.00716538,0.,0.,0.00120340,0 .,0.,-0.06449493,0.,0.,0.15290981,-0.00120571,0.,0.00042711,-0.0011039 2,0.,-0.00790660,-0.02695678,0.,-0.02907881,-0.11284555,0.,-0.17049793 ,-0.00532430,0.,0.67076230,-0.00022295,0.,0.00021904,-0.00155908,0.,0. 00255179,-0.01718097,0.,0.02420449,-0.05044718,0.,-0.02272201,-0.27960 751,0.,0.09955822,0.70393997,0.,0.00044880,0.,0.,-0.00130819,0.,0.,-0. 00303380,0.,0.,0.00696436,0.,0.,-0.06751383,0.,0.,0.12662236,0.0000158 4,0.,-0.00070380,0.00284555,0.,-0.00188017,0.02805913,0.,-0.04188826,0 .01532875,0.,0.05851130,0.02747700,0.,-0.15085641,0.04143022,0.,0.7098 9753,0.00026130,0.,0.00036042,-0.00093862,0.,0.00652979,-0.05965702,0. ,0.01747524,-0.01586669,0.,-0.02913604,0.03808306,0.,0.03280079,-0.131 72894,0.,0.03658314,0.71516917,0.,-0.00171247,0.,0.,0.00815130,0.,0.,0 .00809454,0.,0.,-0.00305923,0.,0.,0.00189465,0.,0.,-0.05763010,0.,0.,0 .13322132,-0.00019984,0.,0.00012035,0.00484688,0.,0.00027173,-0.027797 92,0.,0.05488609,-0.02220202,0.,-0.04699118,0.08222107,0.,-0.02556290, -0.02633640,0.,-0.34014862,-0.03538180,0.,0.67726720,-0.00128776,0.,-0 .00149193,-0.02952116,0.,0.00889335,-0.26247125,0.,0.05611624,0.025702 21,0.,0.07069418,-0.07281257,0.,-0.00222254,0.03602816,0.,-0.07173008, -0.26955891,0.,-0.05537149,0.64267650,0.,-0.00108394,0.,0.,-0.00067529 ,0.,0.,-0.06220949,0.,0.,0.00821730,0.,0.,-0.00406606,0.,0.,0.00676754 ,0.,0.,-0.06205001,0.,0.,0.12902367,-0.00073384,0.,-0.00180744,-0.0051 4546,0.,0.01895583,0.10497988,0.,-0.17301058,0.03070930,0.,-0.02751654 ,-0.00197870,0.,0.00511635,-0.02625291,0.,-0.03449227,-0.11953989,0.,- 0.18117194,0.00161521,0.,0.73844015,-0.00096641,0.,-0.00069429,0.00152 713,0.,0.00147432,0.00427024,0.,0.02765776,-0.00491470,0.,0.00182755,- 0.00156531,0.,-0.00007996,-0.00423495,0.,-0.00226180,0.00534274,0.,-0. 02846687,-0.06012531,0.,0.01338084,0.06017778,0.,0.00161117,0.,0.,-0.0 0400552,0.,0.,0.00093017,0.,0.,0.00584002,0.,0.,-0.00048567,0.,0.,0.00 657453,0.,0.,0.00265786,0.,0.,-0.03271995,0.,0.,0.02362568,-0.00139471 ,0.,-0.00047260,-0.00136153,0.,-0.00126306,-0.00026839,0.,-0.01115490, 0.00268818,0.,0.00084244,-0.00017896,0.,0.00052625,-0.00304534,0.,0.00 043543,0.00265531,0.,-0.01253535,0.01360512,0.,-0.33737766,-0.01153392 ,0.,0.36042020,-0.00006736,0.,-0.00009501,0.00039694,0.,0.00147951,-0. 00305624,0.,-0.00437266,0.00041606,0.,-0.00075237,0.00172776,0.,-0.000 81273,0.00305116,0.,-0.00120074,-0.27428514,0.,0.11422847,-0.01887913, 0.,0.01466010,0.00102420,0.,-0.00019341,0.29010405,0.,0.00002747,0.,0. ,0.00044879,0.,0.,0.00667703,0.,0.,-0.00085596,0.,0.,0.00765229,0.,0., 0.00325051,0.,0.,-0.03662862,0.,0.,0.00306957,0.,0.,-0.00382821,0.,0., 0.02544217,0.00001022,0.,0.00002031,-0.00043298,0.,0.00074616,-0.00313 075,0.,-0.00122652,-0.00061485,0.,-0.00091949,-0.00149105,0.,-0.004610 12,0.02943348,0.,-0.01077207,0.11391534,0.,-0.12087606,-0.01592157,0., 0.01213634,0.00052489,0.,0.00086077,-0.12316819,0.,0.12489424,-0.00002 272,0.,-0.00001036,-0.00020022,0.,0.00004867,0.00015244,0.,0.00125821, -0.00365599,0.,0.00366797,-0.01912008,0.,-0.01888593,-0.25961347,0.,-0 .12405437,0.00586368,0.,0.00218297,0.00165638,0.,0.00101210,0.00013890 ,0.,0.00023372,0.00072584,0.,-0.00040502,0.27236798,0.,0.00009713,0.,0 .,-0.00089326,0.,0.,-0.00068100,0.,0.,0.00507459,0.,0.,0.00563292,0.,0 .,-0.03549672,0.,0.,0.00282895,0.,0.,0.00736545,0.,0.,0.00020896,0.,0. ,-0.00415645,0.,0.,0.02388980,-0.00004826,0.,-0.00001117,0.00008553,0. ,-0.00012790,0.00080297,0.,-0.00073270,0.00308724,0.,-0.00118755,0.012 68826,0.,0.01118196,-0.12571899,0.,-0.13820084,-0.02762400,0.,-0.01095 218,0.00151022,0.,-0.00509777,-0.00126210,0.,-0.00062023,0.00031702,0. ,0.00115117,0.13660079,0.,0.14237814,-0.00057045,0.,0.00002757,-0.0004 6312,0.,-0.00144889,-0.00730179,0.,0.00604132,0.00339469,0.,-0.0438405 9,-0.10854467,0.,0.01904437,0.00216243,0.,0.05208549,-0.00948672,0.,-0 .00588686,0.00655940,0.,0.00030613,0.00043011,0.,-0.00004596,-0.000061 10,0.,0.00167885,0.00209829,0.,-0.00080668,0.57101806,0.,-0.00029624,0 .,0.,0.00015968,0.,0.,0.00775732,0.,0.,0.00843180,0.,0.,-0.04050807,0. ,0.,0.00690994,0.,0.,0.00416975,0.,0.,-0.00104757,0.,0.,-0.00074248,0. ,0.,0.00011377,0.,0.,-0.00305645,0.,0.,0.02530784,-0.00091308,0.,-0.00 063885,0.00575466,0.,-0.00049147,-0.00437629,0.,0.00367297,-0.00598900 ,0.,-0.04674121,-0.03269543,0.,-0.28670752,0.01404585,0.,-0.04204247,0 .00142907,0.,0.00485082,-0.00065351,0.,-0.00654879,0.00003773,0.,0.000 02508,0.00014829,0.,-0.00086296,-0.00063151,0.,0.00134184,-0.14298427, 0.,0.46361838,-0.00009469,0.,-0.00001006,0.00071924,0.,-0.00031810,-0. 00120705,0.,0.00013743,0.00374636,0.,-0.00542775,-0.00118122,0.,-0.000 82383,0.00226421,0.,-0.00095501,-0.00024384,0.,0.00020556,0.00007246,0 .,-0.00045070,-0.00004824,0.,0.00005557,0.00007539,0.,0.00003430,0.000 36828,0.,-0.00019293,-0.46258751,0.,0.16962323,0.45930866,0.,0.0000668 4,0.,0.,-0.00007527,0.,0.,-0.00080064,0.,0.,-0.00000983,0.,0.,-0.00336 323,0.,0.,0.00218984,0.,0.,0.00182490,0.,0.,-0.00001107,0.,0.,-0.00008 695,0.,0.,-0.00020753,0.,0.,-0.00058736,0.,0.,-0.00348028,0.,0.,0.0042 5172,0.00015708,0.,0.00014169,-0.00061990,0.,-0.00029400,0.00059095,0. ,-0.00068226,0.00149443,0.,0.00343301,0.04770977,0.,-0.02341852,-0.002 41711,0.,-0.00726745,0.00226841,0.,0.00076015,-0.00090485,0.,0.0004844 7,-0.00016631,0.,0.00007892,-0.00007497,0.,-0.00045020,-0.00003432,0., 0.00013269,0.11663674,0.,-0.09371234,-0.16299313,0.,0.12067458,-0.0001 3253,0.,0.00031597,-0.00131278,0.,-0.00018301,0.00299748,0.,0.00385179 ,-0.27384768,0.,0.11134500,-0.01797546,0.,0.01499349,-0.00262258,0.,-0 .00336813,0.00009729,0.,-0.00119461,0.00160027,0.,-0.00074436,0.000166 94,0.,-0.00021699,-0.00005801,0.,0.00001591,-0.00076709,0.,0.00065111, 0.00289215,0.,0.00061383,-0.00079649,0.,-0.00214186,0.29084891,0.,0.00 027736,0.,0.,-0.00389437,0.,0.,0.00321721,0.,0.,-0.03527793,0.,0.,0.00 551907,0.,0.,0.00536334,0.,0.,-0.00069858,0.,0.,0.00546572,0.,0.,0.000 87281,0.,0.,-0.00069004,0.,0.,-0.00033369,0.,0.,-0.00397564,0.,0.,0.00 041310,0.,0.,0.02407051,-0.00037037,0.,0.00032586,0.00389421,0.,-0.000 73072,0.02941616,0.,-0.01013806,0.11009289,0.,-0.11491238,-0.01511607, 0.,0.00836073,-0.00338948,0.,-0.00124690,-0.00052070,0.,-0.00084050,-0 .00150094,0.,-0.00576422,0.00155580,0.,-0.00061862,0.00006138,0.,0.000 04635,-0.00071530,0.,0.00049539,-0.00036705,0.,0.00366563,0.00074705,0 .,-0.00023138,-0.12197496,0.,0.11924970,-0.00735577,0.,0.02838718,-0.5 2655480,0.,0.25946664,-0.07780220,0.,0.01170892,-0.00088892,0.,0.00780 156,-0.00166430,0.,0.00372460,-0.00058417,0.,0.00044147,-0.00355966,0. ,-0.00127772,0.00149523,0.,-0.01034437,0.00022944,0.,0.00057154,-0.001 08117,0.,-0.00045271,-0.00001575,0.,-0.00008628,0.00030785,0.,-0.00327 035,-0.00037735,0.,0.00049593,-0.00110463,0.,-0.00175936,0.61447523,0. ,0.02542467,0.,0.,-0.06802770,0.,0.,0.01940986,0.,0.,0.00047849,0.,0., -0.00091322,0.,0.,0.00004196,0.,0.,-0.00181984,0.,0.,0.00291733,0.,0., 0.00064024,0.,0.,-0.00033831,0.,0.,0.00022386,0.,0.,0.00030118,0.,0.,- 0.00014187,0.,0.,-0.00043386,0.,0.,0.02487511,0.04996668,0.,-0.0356988 7,0.24970469,0.,-0.26303549,0.00390026,0.,0.02517189,-0.00318191,0.,-0 .00752403,0.00194218,0.,0.00258723,-0.00154188,0.,0.00051074,-0.001181 96,0.,0.00090678,-0.00322428,0.,-0.00178017,-0.00071972,0.,0.00045651, -0.00015980,0.,-0.00011288,-0.00024638,0.,0.00018065,-0.00025706,0.,0. 00060368,0.00033787,0.,0.00029035,-0.00219872,0.,0.00211055,-0.2977113 6,0.,0.28308205,-0.29381733,0.,-0.08470370,-0.00149054,0.,0.00080638,0 .00033999,0.,0.00027728,-0.00006401,0.,0.00012037,0.00004571,0.,0.0001 7804,-0.00001789,0.,-0.00008406,0.00015378,0.,-0.00010421,-0.00000802, 0.,0.00035061,0.00019759,0.,-0.00030358,-0.00001368,0.,0.00000732,-0.0 0000115,0.,-0.00002842,0.00000415,0.,-0.00023891,-0.00001870,0.,0.0000 3292,0.00004070,0.,-0.00005895,0.00225333,0.,0.00156760,0.31529742,0., -0.04778803,0.,0.,-0.00106463,0.,0.,0.00145972,0.,0.,0.00027589,0.,0., -0.00012709,0.,0.,-0.00002761,0.,0.,0.00021631,0.,0.,0.00019931,0.,0., -0.00043319,0.,0.,0.00001141,0.,0.,-0.00003854,0.,0.,-0.00005335,0.,0. ,0.00001592,0.,0.,0.00008010,0.,0.,-0.00106962,0.,0.,0.04600812,-0.079 19424,0.,-0.07317231,-0.03654355,0.,-0.01393948,0.00222521,0.,-0.00570 142,-0.00166936,0.,-0.00020405,0.00014905,0.,-0.00034592,0.00008432,0. ,-0.00007155,-0.00007651,0.,0.00034781,0.00106366,0.,-0.00049529,-0.00 003573,0.,0.00050843,-0.00004680,0.,-0.00001716,-0.00001258,0.,0.00002 344,-0.00016219,0.,-0.00027374,-0.00002192,0.,0.00006086,-0.00000216,0 .,-0.00006401,0.00134174,0.,0.00530606,0.09007970,0.,0.08083755,-0.103 43127,-0.10247541,0.03964021,-0.00189798,0.00207812,0.00285793,-0.0007 6745,-0.00054013,-0.00049362,0.00034389,-0.00002819,0.00069062,-0.0006 1604,0.00006183,-0.00001913,0.00018687,-0.00001625,-0.00030621,0.00017 727,0.00028921,0.00026739,-0.00056324,0.00022766,-0.00091196,-0.000825 08,0.00023477,-0.00063332,-0.00000979,0.00000253,-0.00000159,0.0000123 4,-0.00005846,0.00001226,0.00007412,0.00000890,0.00004985,0.00000025,- 0.00000138,-0.00001690,-0.00001325,-0.00001961,0.00000285,0.00111381,0 .00020387,0.00150191,-0.01145068,-0.02450558,0.01141068,0.11039192,-0. 10105572,-0.21291983,0.07553559,0.00061756,0.00130564,-0.00089783,-0.0 0021697,-0.00002336,0.00054805,0.00023335,0.00000989,-0.00003797,-0.00 012222,0.00000342,0.00016009,0.00000488,-0.00006146,-0.00014920,0.0002 4887,0.00026964,-0.00026418,-0.00080711,0.00041875,0.00054401,0.000413 67,-0.00032973,-0.00043152,0.00001687,0.00000606,0.00002397,0.00000607 ,-0.00003909,-0.00004797,0.00005265,0.00000440,-0.00018733,-0.00002048 ,0.00000086,0.00000414,-0.00003691,0.00001244,-0.00008738,0.00095936,- 0.00078414,-0.00053064,0.00079294,0.00116764,-0.00156395,0.11172566,0. 23232084,0.04117440,0.07908635,-0.07806947,0.01823921,0.02952827,-0.00 596715,-0.00083147,-0.00284037,-0.00018952,0.00007444,-0.00032996,0.00 012041,-0.00007151,0.00017484,0.00001140,-0.00005165,-0.00004336,0.000 10791,-0.00027830,0.00016195,-0.00016610,-0.00023840,-0.00004534,-0.00 003523,-0.00061908,0.00019960,-0.00005581,-0.00000904,-0.00000979,-0.0 0000393,-0.00000433,0.00000467,0.00002254,-0.00001046,0.00004992,0.000 12047,0.00002621,0.00000382,-0.00000029,0.00011885,-0.00006648,0.00014 629,0.00048129,-0.00424809,-0.00652752,-0.00394919,-0.00955204,0.00360 038,-0.04762738,-0.08234594,0.08218906,-0.10343127,0.10247541,0.039640 21,-0.00189798,-0.00207812,0.00285793,-0.00076745,0.00054013,-0.000493 62,0.00034389,0.00002819,0.00069062,-0.00061604,-0.00006183,-0.0000191 3,0.00018687,0.00001625,-0.00030621,0.00017727,-0.00028921,0.00026739, -0.00056324,-0.00022766,-0.00091196,-0.00082508,-0.00023477,-0.0006333 2,-0.00000979,-0.00000253,-0.00000159,0.00001234,0.00005846,0.00001226 ,0.00007412,-0.00000890,0.00004985,0.00000025,0.00000138,-0.00001690,- 0.00001325,0.00001961,0.00000285,0.00111381,-0.00020387,0.00150191,-0. 01145068,0.02450558,0.01141068,0.00727431,-0.01281247,-0.00642359,0.11 039192,0.10105572,-0.21291983,-0.07553559,-0.00061756,0.00130564,0.000 89783,0.00021697,-0.00002336,-0.00054805,-0.00023335,0.00000989,0.0000 3797,0.00012222,0.00000342,-0.00016009,-0.00000488,-0.00006146,0.00014 920,-0.00024887,0.00026964,0.00026418,0.00080711,0.00041875,-0.0005440 1,-0.00041367,-0.00032973,0.00043152,-0.00001687,0.00000606,-0.0000239 7,-0.00000607,-0.00003909,0.00004797,-0.00005265,0.00000440,0.00018733 ,0.00002048,0.00000086,-0.00000414,0.00003691,0.00001244,0.00008738,-0 .00095936,-0.00078414,0.00053064,-0.00079294,0.00116764,0.00156395,0.0 1281247,-0.02136197,-0.00972806,-0.11172566,0.23232084,0.04117440,-0.0 7908635,-0.07806947,0.01823921,-0.02952827,-0.00596715,-0.00083147,0.0 0284037,-0.00018952,0.00007444,0.00032996,0.00012041,-0.00007151,-0.00 017484,0.00001140,-0.00005165,0.00004336,0.00010791,-0.00027830,-0.000 16195,-0.00016610,-0.00023840,0.00004534,-0.00003523,-0.00061908,-0.00 019960,-0.00005581,-0.00000904,0.00000979,-0.00000393,-0.00000433,-0.0 0000467,0.00002254,-0.00001046,-0.00004992,0.00012047,0.00002621,-0.00 000382,-0.00000029,0.00011885,0.00006648,0.00014629,0.00048129,0.00424 809,-0.00652752,-0.00394919,0.00955204,0.00360038,-0.00642359,0.009728 06,0.00469660,-0.04762738,0.08234594,0.08218906\\-0.00000481,0.,0.0000 1581,-0.00005299,0.,0.00003080,-0.00027937,0.,0.00056350,-0.00000614,0 .,-0.00042982,0.00010010,0.,-0.00002705,-0.00019720,0.,0.00059547,-0.0 0030062,0.,-0.00058269,0.00068019,0.,-0.00000762,-0.00000608,0.,0.0000 0513,0.00004595,0.,0.00002947,0.00001494,0.,-0.00009218,0.00010385,0., -0.00022409,-0.00008011,0.,0.00007971,-0.00001909,0.,0.00007494,0.0000 0693,0.,-0.00003900,-0.00000512,0.,-0.00001976,-0.00000021,-0.00000569 ,0.00001369,-0.00000021,0.00000569,0.00001369\\\@ The archive entry for this job was punched. IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 39 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 30.5 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:01:41 2026.