Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385076/Gau-66520.inp" -scrdir="/scratch/webmo-1704971/385076/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 66522. 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 15-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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 8 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 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.275 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 -60. D15 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,15) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,14) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.275 estimate D2E/DX2 ! ! R18 R(11,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,15) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,13) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,13) 120.0 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D16 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(14,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(7,6,11,13) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 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= 89 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 0.000000 4.444500 12 8 0 6.204206 0.000000 3.807000 13 1 0 5.100024 0.000000 5.534500 14 1 0 4.710312 0.000000 1.705000 15 1 0 2.532691 0.000000 0.447750 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 O 7.279109 6.619246 5.146350 4.316192 2.892649 13 H 7.526017 6.502879 5.023488 4.750285 3.544946 14 H 5.009398 4.714771 3.454536 2.184034 1.090000 15 H 2.571965 2.742582 2.184034 1.090000 2.184034 16 H 1.090000 2.127933 3.499006 4.036116 5.460037 17 H 1.090000 2.127933 2.870214 2.912384 4.266195 18 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 O 2.441460 3.717006 4.906957 5.863663 4.033371 13 H 2.288733 2.812210 4.231677 4.923800 2.567982 14 H 2.184034 3.454536 3.939000 5.029000 4.355242 15 H 3.454536 3.939000 3.454536 4.355242 5.029000 16 H 6.267902 5.936279 4.660218 4.786889 6.839787 17 H 5.260704 5.237476 4.208648 4.671149 6.242951 18 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 O 1.275000 0.000000 13 H 1.090000 2.050238 0.000000 14 H 2.767081 2.578783 3.849279 0.000000 15 H 4.750285 4.976402 5.697914 2.514500 0.000000 16 H 7.788696 8.348149 8.504879 6.099373 3.651571 17 H 6.703767 7.110845 7.523940 4.762407 2.350685 18 H 6.703767 7.110845 7.523940 4.762407 2.350685 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 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 -1.013971 -3.578681 0.000000 2 8 0 0.285067 -2.828681 0.000000 3 6 0 0.285067 -1.328681 0.000000 4 6 0 -0.948586 -0.616431 0.000000 5 6 0 -0.948586 0.808069 0.000000 6 6 0 0.285067 1.520319 0.000000 7 6 0 1.518720 0.808069 0.000000 8 6 0 1.518720 -0.616431 0.000000 9 1 0 2.462688 -1.161431 0.000000 10 1 0 2.462688 1.353069 0.000000 11 6 0 0.285067 3.060319 0.000000 12 8 0 -0.819116 3.697819 0.000000 13 1 0 1.229034 3.605319 0.000000 14 1 0 -1.892554 1.353069 0.000000 15 1 0 -1.892554 -1.161431 0.000000 16 1 0 -0.814796 -4.650328 0.000000 17 1 0 -1.585543 -3.315357 0.889981 18 1 0 -1.585543 -3.315357 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8219473 0.6725433 0.5739798 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 465.9014656764 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= 2.32D-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) = -460.208235805 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0064 ********************************************************************** 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 -- -19.16648 -19.12499 -10.27598 -10.27165 -10.24056 Alpha occ. eigenvalues -- -10.21280 -10.20855 -10.20721 -10.20617 -10.20487 Alpha occ. eigenvalues -- -1.02455 -1.01929 -0.86691 -0.77308 -0.76706 Alpha occ. eigenvalues -- -0.71122 -0.64964 -0.62882 -0.58669 -0.53578 Alpha occ. eigenvalues -- -0.50383 -0.48136 -0.47107 -0.46702 -0.44773 Alpha occ. eigenvalues -- -0.44300 -0.42987 -0.40408 -0.40116 -0.37999 Alpha occ. eigenvalues -- -0.37500 -0.34258 -0.32574 -0.27670 -0.26777 Alpha occ. eigenvalues -- -0.25135 Alpha virt. eigenvalues -- -0.08189 -0.04249 -0.00633 0.00405 0.00518 Alpha virt. eigenvalues -- 0.01178 0.02252 0.02875 0.04091 0.04575 Alpha virt. eigenvalues -- 0.05517 0.05780 0.05939 0.07799 0.08170 Alpha virt. eigenvalues -- 0.09025 0.09151 0.09850 0.10368 0.11778 Alpha virt. eigenvalues -- 0.12330 0.12382 0.13093 0.13908 0.14062 Alpha virt. eigenvalues -- 0.14839 0.15026 0.15448 0.16652 0.17123 Alpha virt. eigenvalues -- 0.17493 0.17720 0.19181 0.19478 0.19936 Alpha virt. eigenvalues -- 0.20232 0.20969 0.21167 0.21666 0.22228 Alpha virt. eigenvalues -- 0.23721 0.24189 0.25351 0.25881 0.26341 Alpha virt. eigenvalues -- 0.26674 0.27161 0.28151 0.28171 0.29310 Alpha virt. eigenvalues -- 0.29833 0.31318 0.32365 0.32802 0.33620 Alpha virt. eigenvalues -- 0.34564 0.37051 0.38498 0.40109 0.40750 Alpha virt. eigenvalues -- 0.42378 0.44767 0.46604 0.47389 0.48235 Alpha virt. eigenvalues -- 0.48754 0.49612 0.50367 0.51346 0.52606 Alpha virt. eigenvalues -- 0.52956 0.53533 0.56940 0.57171 0.57519 Alpha virt. eigenvalues -- 0.58019 0.58999 0.59115 0.60524 0.61497 Alpha virt. eigenvalues -- 0.62478 0.63445 0.63752 0.65852 0.66094 Alpha virt. eigenvalues -- 0.66815 0.67544 0.68043 0.69824 0.70842 Alpha virt. eigenvalues -- 0.72503 0.73459 0.73690 0.75377 0.75805 Alpha virt. eigenvalues -- 0.77417 0.78577 0.79505 0.80633 0.81185 Alpha virt. eigenvalues -- 0.82531 0.83704 0.86014 0.87765 0.87970 Alpha virt. eigenvalues -- 0.88299 0.92015 0.95685 0.96253 0.99948 Alpha virt. eigenvalues -- 1.00358 1.01560 1.05230 1.05292 1.07140 Alpha virt. eigenvalues -- 1.07827 1.11125 1.12391 1.13200 1.14728 Alpha virt. eigenvalues -- 1.15503 1.17714 1.17878 1.20343 1.21038 Alpha virt. eigenvalues -- 1.22534 1.23874 1.26278 1.27677 1.28908 Alpha virt. eigenvalues -- 1.29299 1.29860 1.32138 1.32453 1.35392 Alpha virt. eigenvalues -- 1.37574 1.40426 1.42278 1.42743 1.47319 Alpha virt. eigenvalues -- 1.51311 1.51944 1.53867 1.54725 1.58106 Alpha virt. eigenvalues -- 1.59925 1.61736 1.61841 1.67780 1.68343 Alpha virt. eigenvalues -- 1.69277 1.73238 1.74519 1.75119 1.75692 Alpha virt. eigenvalues -- 1.80587 1.82151 1.86458 1.87152 1.92941 Alpha virt. eigenvalues -- 1.93228 1.94054 2.02736 2.03771 2.12950 Alpha virt. eigenvalues -- 2.13513 2.13790 2.17397 2.18039 2.20998 Alpha virt. eigenvalues -- 2.28882 2.30682 2.32488 2.34978 2.37212 Alpha virt. eigenvalues -- 2.38675 2.44091 2.51430 2.53073 2.56590 Alpha virt. eigenvalues -- 2.59677 2.59757 2.62449 2.67522 2.71302 Alpha virt. eigenvalues -- 2.72119 2.72909 2.73291 2.76050 2.78923 Alpha virt. eigenvalues -- 2.80921 2.82782 2.83315 2.85137 2.87385 Alpha virt. eigenvalues -- 2.91058 2.99002 3.00158 3.01406 3.05598 Alpha virt. eigenvalues -- 3.08052 3.08353 3.10516 3.13726 3.15064 Alpha virt. eigenvalues -- 3.20473 3.23086 3.24840 3.28294 3.29694 Alpha virt. eigenvalues -- 3.30847 3.31589 3.32886 3.34678 3.35378 Alpha virt. eigenvalues -- 3.35601 3.36241 3.40208 3.41094 3.44406 Alpha virt. eigenvalues -- 3.44532 3.49875 3.50392 3.53416 3.53457 Alpha virt. eigenvalues -- 3.55438 3.56255 3.56846 3.57420 3.57662 Alpha virt. eigenvalues -- 3.61670 3.67110 3.67115 3.69719 3.70384 Alpha virt. eigenvalues -- 3.75378 3.77590 3.81940 3.84099 3.86668 Alpha virt. eigenvalues -- 3.91754 3.94378 3.96633 3.98129 4.00832 Alpha virt. eigenvalues -- 4.07342 4.08720 4.16613 4.16780 4.19922 Alpha virt. eigenvalues -- 4.38810 4.46146 4.56323 4.72337 4.77158 Alpha virt. eigenvalues -- 5.02039 5.02791 5.12771 5.20311 5.33746 Alpha virt. eigenvalues -- 5.60668 5.87707 6.78236 6.85199 6.93011 Alpha virt. eigenvalues -- 6.98341 6.99082 7.03539 7.20523 7.23303 Alpha virt. eigenvalues -- 7.38307 7.48161 23.64866 23.84530 23.90920 Alpha virt. eigenvalues -- 23.91944 23.95445 24.04485 24.05788 24.08642 Alpha virt. eigenvalues -- 49.95276 50.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847220 0.181313 -0.075263 -0.090698 -0.065353 -0.007078 2 O 0.181313 8.325495 0.621837 -0.017463 0.077432 -0.049294 3 C -0.075263 0.621837 6.784415 -0.304101 -0.021747 -0.866304 4 C -0.090698 -0.017463 -0.304101 9.696839 -3.004318 -0.088630 5 C -0.065353 0.077432 -0.021747 -3.004318 10.263798 0.527596 6 C -0.007078 -0.049294 -0.866304 -0.088630 0.527596 6.248549 7 C 0.031806 0.036635 0.552420 -0.019018 -0.730491 -0.547819 8 C 0.078051 -0.610697 -0.546951 -1.245634 -0.667836 0.441654 9 H 0.001214 0.002789 -0.031808 0.056962 -0.027559 0.006935 10 H 0.000066 -0.000322 0.016650 -0.000458 -0.005291 -0.082294 11 C -0.002694 -0.002103 -0.044822 0.037508 0.159061 -0.158714 12 O 0.000179 -0.000012 -0.002585 0.144298 -0.262662 0.020597 13 H 0.000027 -0.000005 0.004183 0.012241 -0.056287 -0.173257 14 H 0.000895 -0.000218 0.006620 -0.029740 0.359853 -0.005045 15 H 0.005083 -0.010104 -0.144860 0.472542 -0.027527 0.045595 16 H 0.395948 -0.038771 0.027964 -0.017571 -0.004577 0.000600 17 H 0.412769 -0.026783 -0.053068 0.037443 0.022097 -0.000902 18 H 0.412769 -0.026783 -0.053068 0.037443 0.022097 -0.000902 7 8 9 10 11 12 1 C 0.031806 0.078051 0.001214 0.000066 -0.002694 0.000179 2 O 0.036635 -0.610697 0.002789 -0.000322 -0.002103 -0.000012 3 C 0.552420 -0.546951 -0.031808 0.016650 -0.044822 -0.002585 4 C -0.019018 -1.245634 0.056962 -0.000458 0.037508 0.144298 5 C -0.730491 -0.667836 -0.027559 -0.005291 0.159061 -0.262662 6 C -0.547819 0.441654 0.006935 -0.082294 -0.158714 0.020597 7 C 7.779184 -0.933541 -0.075217 0.404859 -0.177116 0.049361 8 C -0.933541 9.126129 0.405776 -0.004476 0.084675 0.011952 9 H -0.075217 0.405776 0.554985 -0.004977 0.001606 -0.000007 10 H 0.404859 -0.004476 -0.004977 0.564585 0.000133 0.000329 11 C -0.177116 0.084675 0.001606 0.000133 5.234261 0.384750 12 O 0.049361 0.011952 -0.000007 0.000329 0.384750 8.124388 13 H 0.097078 0.034342 0.000029 0.006060 0.415215 -0.055283 14 H 0.042745 -0.019918 0.000080 -0.000317 -0.016413 0.006847 15 H -0.006000 -0.003514 -0.000232 0.000082 0.002267 0.000087 16 H -0.000372 0.013428 -0.000051 -0.000000 0.000034 0.000000 17 H -0.000006 -0.017465 0.000067 -0.000001 -0.000065 0.000001 18 H -0.000006 -0.017465 0.000067 -0.000001 -0.000065 0.000001 13 14 15 16 17 18 1 C 0.000027 0.000895 0.005083 0.395948 0.412769 0.412769 2 O -0.000005 -0.000218 -0.010104 -0.038771 -0.026783 -0.026783 3 C 0.004183 0.006620 -0.144860 0.027964 -0.053068 -0.053068 4 C 0.012241 -0.029740 0.472542 -0.017571 0.037443 0.037443 5 C -0.056287 0.359853 -0.027527 -0.004577 0.022097 0.022097 6 C -0.173257 -0.005045 0.045595 0.000600 -0.000902 -0.000902 7 C 0.097078 0.042745 -0.006000 -0.000372 -0.000006 -0.000006 8 C 0.034342 -0.019918 -0.003514 0.013428 -0.017465 -0.017465 9 H 0.000029 0.000080 -0.000232 -0.000051 0.000067 0.000067 10 H 0.006060 -0.000317 0.000082 -0.000000 -0.000001 -0.000001 11 C 0.415215 -0.016413 0.002267 0.000034 -0.000065 -0.000065 12 O -0.055283 0.006847 0.000087 0.000000 0.000001 0.000001 13 H 0.605634 0.000266 0.000020 0.000000 0.000000 0.000000 14 H 0.000266 0.523348 -0.004293 -0.000001 0.000026 0.000026 15 H 0.000020 -0.004293 0.573198 0.000052 -0.000666 -0.000666 16 H 0.000000 -0.000001 0.000052 0.530198 -0.026641 -0.026641 17 H 0.000000 0.000026 -0.000666 -0.026641 0.563952 -0.047590 18 H 0.000000 0.000026 -0.000666 -0.026641 -0.047590 0.563952 Mulliken charges: 1 1 C -0.126252 2 O -0.462945 3 C 0.130489 4 C 0.322356 5 C -0.558287 6 C 0.688714 7 C -0.504504 8 C -0.128510 9 H 0.109342 10 H 0.105373 11 C 0.082482 12 O -0.422240 13 H 0.109739 14 H 0.135239 15 H 0.098936 16 H 0.146399 17 H 0.136833 18 H 0.136833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293814 2 O -0.462945 3 C 0.130489 4 C 0.421292 5 C -0.423047 6 C 0.688714 7 C -0.399131 8 C -0.019168 11 C 0.192221 12 O -0.422240 Electronic spatial extent (au): = 1870.9026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6564 Y= -3.2314 Z= -0.0000 Tot= 3.2974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6899 YY= -65.3043 ZZ= -61.8434 XY= 14.5011 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2560 YY= -5.3584 ZZ= -1.8975 XY= 14.5011 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0770 YYY= -86.7854 ZZZ= -0.0000 XYY= 10.5291 XXY= -5.6296 XXZ= 0.0000 XZZ= -3.1497 YZZ= -0.6064 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.8057 YYYY= -2031.8070 ZZZZ= -75.4838 XXXY= -37.9085 XXXZ= -0.0000 YYYX= 153.0477 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -385.9494 XXZZ= -91.7306 YYZZ= -338.9400 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.8514 N-N= 4.659014656764D+02 E-N=-2.004718789378D+03 KE= 4.572624258721D+02 Symmetry A' KE= 4.404488501428D+02 Symmetry A" KE= 1.681357572921D+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 0.017831896 0.000000000 0.030483146 2 8 0.038804699 -0.000000000 0.014415125 3 6 -0.019014677 -0.000000000 -0.032820865 4 6 0.005640587 0.000000000 0.021739185 5 6 -0.025883088 -0.000000000 0.005129131 6 6 0.009614036 0.000000000 0.012905179 7 6 -0.005615154 -0.000000000 -0.030430523 8 6 0.008795210 0.000000000 -0.007811259 9 1 0.003789196 0.000000000 -0.004022394 10 1 -0.001208339 0.000000000 -0.004692997 11 6 0.040471081 -0.000000000 -0.077367865 12 8 -0.065337652 -0.000000000 0.045524670 13 1 -0.003666279 0.000000000 0.005569484 14 1 -0.004096513 -0.000000000 0.004570862 15 1 0.001448799 -0.000000000 0.006787811 16 1 -0.000795217 -0.000000000 0.010792982 17 1 -0.000389293 0.001252064 -0.000385836 18 1 -0.000389293 -0.001252064 -0.000385836 ------------------------------------------------------------------- Cartesian Forces: Max 0.077367865 RMS 0.019825860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079346480 RMS 0.016878935 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01291 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09988 0.09988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-5.08956131D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.09426482 RMS(Int)= 0.00086309 Iteration 2 RMS(Cart)= 0.00120037 RMS(Int)= 0.00008234 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00008234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008234 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04050 0.00000 -0.09063 -0.09063 2.74396 R2 2.05980 -0.00285 0.00000 -0.00598 -0.00598 2.05382 R3 2.05980 0.00097 0.00000 0.00203 0.00203 2.06183 R4 2.05980 0.00097 0.00000 0.00203 0.00203 2.06183 R5 2.83459 -0.07515 0.00000 -0.16815 -0.16815 2.66644 R6 2.69191 -0.02533 0.00000 -0.04534 -0.04531 2.64660 R7 2.69191 -0.03392 0.00000 -0.06083 -0.06080 2.63111 R8 2.69191 -0.03391 0.00000 -0.06052 -0.06052 2.63139 R9 2.05980 -0.00679 0.00000 -0.01426 -0.01426 2.04554 R10 2.69191 -0.02641 0.00000 -0.04705 -0.04708 2.64483 R11 2.05980 -0.00583 0.00000 -0.01226 -0.01226 2.04755 R12 2.69191 -0.02331 0.00000 -0.04164 -0.04167 2.65025 R13 2.91018 -0.03785 0.00000 -0.09441 -0.09441 2.81577 R14 2.69191 -0.03374 0.00000 -0.06047 -0.06047 2.63145 R15 2.05980 -0.00469 0.00000 -0.00986 -0.00986 2.04994 R16 2.05980 -0.00529 0.00000 -0.01112 -0.01112 2.04868 R17 2.40940 -0.07935 0.00000 -0.08343 -0.08343 2.32597 R18 2.05980 0.00557 0.00000 0.01170 0.01170 2.07150 A1 1.91063 -0.01733 0.00000 -0.07244 -0.07265 1.83798 A2 1.91063 0.00336 0.00000 0.01512 0.01482 1.92545 A3 1.91063 0.00336 0.00000 0.01512 0.01482 1.92545 A4 1.91063 0.00418 0.00000 0.01305 0.01283 1.92346 A5 1.91063 0.00418 0.00000 0.01305 0.01283 1.92346 A6 1.91063 0.00226 0.00000 0.01610 0.01570 1.92633 A7 2.09440 -0.02330 0.00000 -0.06491 -0.06491 2.02949 A8 2.09440 0.01259 0.00000 0.03507 0.03504 2.12944 A9 2.09440 -0.02089 0.00000 -0.05821 -0.05824 2.03615 A10 2.09440 0.00830 0.00000 0.02315 0.02320 2.11760 A11 2.09440 -0.00361 0.00000 -0.01064 -0.01061 2.08379 A12 2.09440 0.00330 0.00000 0.01125 0.01124 2.10563 A13 2.09440 0.00031 0.00000 -0.00061 -0.00063 2.09377 A14 2.09440 -0.00079 0.00000 -0.00151 -0.00154 2.09285 A15 2.09440 0.00236 0.00000 0.00858 0.00859 2.10299 A16 2.09440 -0.00157 0.00000 -0.00706 -0.00705 2.08735 A17 2.09440 -0.00061 0.00000 -0.00098 -0.00104 2.09336 A18 2.09440 -0.00013 0.00000 -0.00072 -0.00069 2.09371 A19 2.09440 0.00074 0.00000 0.00170 0.00173 2.09612 A20 2.09440 0.00280 0.00000 0.00893 0.00891 2.10330 A21 2.09440 -0.00015 0.00000 0.00048 0.00049 2.09489 A22 2.09440 -0.00264 0.00000 -0.00941 -0.00940 2.08500 A23 2.09440 -0.00609 0.00000 -0.01895 -0.01892 2.07547 A24 2.09440 0.00141 0.00000 0.00297 0.00295 2.09735 A25 2.09440 0.00468 0.00000 0.01598 0.01597 2.11036 A26 2.09440 0.01337 0.00000 0.04138 0.04138 2.13577 A27 2.09440 -0.01046 0.00000 -0.03570 -0.03570 2.05870 A28 2.09440 -0.00291 0.00000 -0.00568 -0.00568 2.08872 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00344 0.00000 -0.01912 -0.01925 -1.06644 D3 1.04720 0.00344 0.00000 0.01912 0.01925 1.06644 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.079346 0.000450 NO RMS Force 0.016879 0.000300 NO Maximum Displacement 0.333082 0.001800 NO RMS Displacement 0.094229 0.001200 NO Predicted change in Energy=-2.709237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102782 0.000000 0.122834 2 8 0 0.070874 0.000000 1.574523 3 6 0 1.322007 0.000000 2.226937 4 6 0 2.529331 0.000000 1.517128 5 6 0 3.733353 0.000000 2.216638 6 6 0 3.727393 0.000000 3.616210 7 6 0 2.509138 0.000000 4.310994 8 6 0 1.300690 0.000000 3.619100 9 1 0 0.355193 0.000000 4.149516 10 1 0 2.502857 0.000000 5.395758 11 6 0 5.015139 0.000000 4.365832 12 8 0 6.107663 0.000000 3.798924 13 1 0 4.972103 0.000000 5.461179 14 1 0 4.677771 0.000000 1.685526 15 1 0 2.532951 0.000000 0.434681 16 1 0 -0.938931 0.000000 -0.187074 17 1 0 0.605427 0.895777 -0.245103 18 1 0 0.605427 -0.895777 -0.245103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452039 0.000000 3 C 2.431822 1.411021 0.000000 4 C 2.798606 2.459127 1.400521 0.000000 5 C 4.191069 3.718342 2.411368 1.392474 0.000000 6 C 5.034032 4.187914 2.777762 2.416919 1.399585 7 C 4.830242 3.665161 2.398452 2.793939 2.425908 8 C 3.695789 2.385947 1.392326 2.434717 2.807980 9 H 4.034585 2.590642 2.151985 3.414139 3.892041 10 H 5.793452 4.529501 3.381691 3.878721 3.408948 11 C 6.491092 5.677778 4.267797 3.780788 2.502401 12 O 7.040755 6.433567 5.037226 4.243943 2.853240 13 H 7.225525 6.255249 4.876835 4.639254 3.472974 14 H 4.834514 4.608234 3.399158 2.155029 1.083515 15 H 2.450096 2.713128 2.163000 1.082453 2.148566 16 H 1.086834 2.030499 3.307460 3.864342 5.254338 17 H 1.091076 2.097427 2.725231 2.758492 4.080013 18 H 1.091076 2.097427 2.725231 2.758492 4.080013 6 7 8 9 10 6 C 0.000000 7 C 1.402451 0.000000 8 C 2.426705 1.392503 0.000000 9 H 3.414110 2.159990 1.084115 0.000000 10 H 2.160157 1.084782 2.145162 2.483059 0.000000 11 C 1.490041 2.506600 3.788764 4.664964 2.715199 12 O 2.387272 3.634776 4.810335 5.763144 3.942652 13 H 2.225582 2.718294 4.107618 4.799617 2.470113 14 H 2.151920 3.405297 3.891450 4.975533 4.300706 15 H 3.398356 3.876386 3.414527 4.306116 4.961169 16 H 6.019929 5.667609 4.416204 4.525568 6.558499 17 H 5.045674 5.018421 4.027142 4.491960 6.018469 18 H 5.045674 5.018421 4.027142 4.491960 6.018469 11 12 13 14 15 11 C 0.000000 12 O 1.230851 0.000000 13 H 1.096192 2.013104 0.000000 14 H 2.701455 2.551675 3.787108 0.000000 15 H 4.649215 4.908839 5.587052 2.482915 0.000000 16 H 7.495324 8.095842 8.175762 5.920639 3.527115 17 H 6.442724 6.887029 7.240989 4.594968 2.231563 18 H 6.442724 6.887029 7.240989 4.594968 2.231563 16 17 18 16 H 0.000000 17 H 1.786288 0.000000 18 H 1.786288 1.791554 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354640 -2.655325 0.000000 2 8 0 2.458288 -1.206990 0.000000 3 6 0 1.240944 -0.493511 0.000000 4 6 0 0.000000 -1.142756 0.000000 5 6 0 -1.167962 -0.384569 -0.000000 6 6 0 -1.092807 1.012997 -0.000000 7 6 0 0.158311 1.646694 -0.000000 8 6 0 1.331070 0.895895 0.000000 9 1 0 2.301638 1.378912 0.000000 10 1 0 0.218221 2.729821 -0.000000 11 6 0 -2.341913 1.825375 -0.000000 12 8 0 -3.461132 1.313180 -0.000000 13 1 0 -2.244770 2.917254 -0.000000 14 1 0 -2.137485 -0.868334 -0.000000 15 1 0 -0.057137 -2.223700 0.000000 16 1 0 3.379755 -3.016362 0.000000 17 1 0 1.834417 -2.997959 0.895777 18 1 0 1.834417 -2.997959 -0.895777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0192875 0.7186757 0.6120521 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 479.1525076300 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.84D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.877967 0.000000 -0.000000 -0.478721 Ang= -57.20 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) = -460.236281383 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0045 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 -0.001445296 0.000000000 0.016363456 2 8 0.027365670 -0.000000000 0.003534290 3 6 -0.025974361 0.000000000 -0.021755304 4 6 0.005533044 -0.000000000 0.004764731 5 6 -0.008966491 0.000000000 -0.000591026 6 6 0.007932084 -0.000000000 0.010310237 7 6 -0.003973636 0.000000000 -0.007368827 8 6 0.005129593 0.000000000 0.005713839 9 1 0.000400991 0.000000000 -0.002174688 10 1 0.000631974 0.000000000 -0.000241785 11 6 0.017138390 -0.000000000 -0.030426606 12 8 -0.020044555 -0.000000000 0.015100342 13 1 -0.003646222 0.000000000 0.005562193 14 1 -0.000149435 -0.000000000 0.001621060 15 1 0.001273699 0.000000000 0.002428897 16 1 -0.000035799 -0.000000000 0.000097305 17 1 -0.000584825 0.000327496 -0.001469057 18 1 -0.000584825 -0.000327496 -0.001469057 ------------------------------------------------------------------- Cartesian Forces: Max 0.030426606 RMS 0.009154843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029799952 RMS 0.005596065 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.71D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0360D-01 Trust test= 1.04D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01291 Eigenvalues --- 0.01523 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09865 0.10406 Eigenvalues --- 0.15763 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.20758 0.22027 Eigenvalues --- 0.22975 0.23379 0.24197 0.25000 0.25749 Eigenvalues --- 0.29132 0.30995 0.32465 0.34764 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34948 0.38324 0.38699 0.41699 0.41790 Eigenvalues --- 0.41790 0.47346 0.72373 RFO step: Lambda=-4.87465624D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.29977. Iteration 1 RMS(Cart)= 0.07007576 RMS(Int)= 0.00215668 Iteration 2 RMS(Cart)= 0.00326942 RMS(Int)= 0.00004746 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00004737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004737 ClnCor: largest displacement from symmetrization is 3.13D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74396 -0.01358 -0.02717 -0.02076 -0.04793 2.69602 R2 2.05382 0.00001 -0.00179 0.00214 0.00035 2.05417 R3 2.06183 0.00049 0.00061 0.00110 0.00171 2.06354 R4 2.06183 0.00049 0.00061 0.00110 0.00171 2.06354 R5 2.66644 -0.02980 -0.05040 -0.05672 -0.10712 2.55932 R6 2.64660 -0.00108 -0.01358 0.01232 -0.00125 2.64535 R7 2.63111 -0.00021 -0.01823 0.02007 0.00185 2.63297 R8 2.63139 -0.00562 -0.01814 0.00309 -0.01505 2.61634 R9 2.04554 -0.00242 -0.00428 -0.00387 -0.00814 2.03740 R10 2.64483 -0.00333 -0.01411 0.00515 -0.00898 2.63586 R11 2.04755 -0.00092 -0.00367 0.00094 -0.00274 2.04481 R12 2.65025 -0.00414 -0.01249 0.00076 -0.01175 2.63850 R13 2.81577 -0.01057 -0.02830 -0.01148 -0.03978 2.77599 R14 2.63145 -0.00699 -0.01813 -0.00134 -0.01947 2.61198 R15 2.04994 -0.00025 -0.00296 0.00259 -0.00037 2.04957 R16 2.04868 -0.00141 -0.00333 -0.00126 -0.00460 2.04408 R17 2.32597 -0.02475 -0.02501 -0.01847 -0.04348 2.28249 R18 2.07150 0.00570 0.00351 0.01682 0.02033 2.09183 A1 1.83798 -0.00125 -0.02178 0.02483 0.00296 1.84094 A2 1.92545 0.00202 0.00444 0.00915 0.01341 1.93887 A3 1.92545 0.00202 0.00444 0.00915 0.01341 1.93887 A4 1.92346 -0.00107 0.00385 -0.01555 -0.01180 1.91167 A5 1.92346 -0.00107 0.00385 -0.01555 -0.01180 1.91167 A6 1.92633 -0.00064 0.00471 -0.01064 -0.00617 1.92016 A7 2.02949 0.01028 -0.01946 0.07831 0.05885 2.08834 A8 2.12944 0.01169 0.01050 0.04519 0.05568 2.18512 A9 2.03615 -0.00846 -0.01746 -0.02016 -0.03763 1.99852 A10 2.11760 -0.00324 0.00696 -0.02503 -0.01805 2.09955 A11 2.08379 -0.00015 -0.00318 0.00394 0.00078 2.08457 A12 2.10563 0.00139 0.00337 0.00545 0.00880 2.11444 A13 2.09377 -0.00123 -0.00019 -0.00939 -0.00959 2.08418 A14 2.09285 0.00273 -0.00046 0.01517 0.01470 2.10755 A15 2.10299 0.00001 0.00258 -0.00062 0.00196 2.10495 A16 2.08735 -0.00274 -0.00211 -0.01455 -0.01666 2.07068 A17 2.09336 -0.00251 -0.00031 -0.01446 -0.01480 2.07856 A18 2.09371 0.00241 -0.00021 0.01359 0.01340 2.10711 A19 2.09612 0.00010 0.00052 0.00087 0.00140 2.09752 A20 2.10330 0.00151 0.00267 0.00307 0.00572 2.10902 A21 2.09489 -0.00140 0.00015 -0.00905 -0.00889 2.08600 A22 2.08500 -0.00011 -0.00282 0.00598 0.00317 2.08817 A23 2.07547 0.00167 -0.00567 0.01731 0.01165 2.08712 A24 2.09735 -0.00257 0.00089 -0.01918 -0.01830 2.07905 A25 2.11036 0.00091 0.00479 0.00187 0.00665 2.11702 A26 2.13577 0.00883 0.01240 0.03354 0.04595 2.18172 A27 2.05870 -0.00796 -0.01070 -0.03736 -0.04806 2.01064 A28 2.08872 -0.00087 -0.00170 0.00381 0.00211 2.09083 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06644 -0.00095 -0.00577 0.00056 -0.00532 -1.07176 D3 1.06644 0.00095 0.00577 -0.00056 0.00532 1.07176 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029800 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.244938 0.001800 NO RMS Displacement 0.069777 0.001200 NO Predicted change in Energy=-4.796035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047818 0.000000 0.161031 2 8 0 0.144420 0.000000 1.584431 3 6 0 1.364055 0.000000 2.173252 4 6 0 2.588024 -0.000000 1.493914 5 6 0 3.768114 -0.000000 2.217965 6 6 0 3.749185 -0.000000 3.612672 7 6 0 2.520005 0.000000 4.274935 8 6 0 1.333331 0.000000 3.566220 9 1 0 0.376998 0.000000 4.071657 10 1 0 2.497222 0.000000 5.359283 11 6 0 5.001626 -0.000000 4.380344 12 8 0 6.109368 -0.000000 3.898898 13 1 0 4.880064 -0.000000 5.480600 14 1 0 4.724728 -0.000000 1.712239 15 1 0 2.627845 -0.000000 0.416505 16 1 0 -1.017016 0.000000 -0.057458 17 1 0 0.507690 0.894590 -0.263993 18 1 0 0.507690 -0.894590 -0.263993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426674 0.000000 3 C 2.404478 1.354334 0.000000 4 C 2.868662 2.445280 1.399857 0.000000 5 C 4.251068 3.678658 2.404475 1.384509 0.000000 6 C 5.061022 4.136193 2.785817 2.416078 1.394836 7 C 4.799574 3.589180 2.398602 2.781853 2.406013 8 C 3.639761 2.311060 1.393307 2.422542 2.783157 9 H 3.924456 2.498076 2.139678 3.396085 3.864692 10 H 5.746425 4.448054 3.381547 3.866436 3.388664 11 C 6.507136 5.604425 4.254783 3.762573 2.489465 12 O 7.121378 6.398231 5.049341 4.264248 2.882187 13 H 7.186683 6.132410 4.827097 4.598599 3.446914 14 H 4.927447 4.582091 3.392146 2.147829 1.082067 15 H 2.592644 2.744348 2.164098 1.078144 2.132011 16 H 1.087019 2.011153 3.262755 3.924674 5.298587 17 H 1.091980 2.085408 2.733828 2.866760 4.194136 18 H 1.091980 2.085408 2.733828 2.866760 4.194136 6 7 8 9 10 6 C 0.000000 7 C 1.396235 0.000000 8 C 2.416301 1.382199 0.000000 9 H 3.403279 2.152627 1.081683 0.000000 10 H 2.148967 1.084587 2.137689 2.480590 0.000000 11 C 1.468989 2.483858 3.757551 4.634918 2.688933 12 O 2.377475 3.609006 4.787609 5.734972 3.896193 13 H 2.183584 2.650189 4.030405 4.718338 2.385928 14 H 2.136195 3.380564 3.865077 4.946676 4.273490 15 H 3.387165 3.859936 3.405359 4.292603 4.944503 16 H 6.015524 5.592866 4.319164 4.358081 6.456853 17 H 5.131872 5.044955 4.019018 4.428909 6.031563 18 H 5.131872 5.044955 4.019018 4.428909 6.031563 11 12 13 14 15 11 C 0.000000 12 O 1.207842 0.000000 13 H 1.106951 2.003240 0.000000 14 H 2.682435 2.588186 3.771561 0.000000 15 H 4.620266 4.924232 5.542341 2.464923 0.000000 16 H 7.477844 8.150957 8.089848 6.008282 3.675548 17 H 6.524233 7.036245 7.274496 4.742277 2.399672 18 H 6.524233 7.036245 7.274496 4.742277 2.399672 16 17 18 16 H 0.000000 17 H 1.779797 0.000000 18 H 1.779797 1.789181 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523668 -2.531269 -0.000000 2 8 0 2.444530 -1.106791 -0.000000 3 6 0 1.232208 -0.503057 -0.000000 4 6 0 -0.000000 -1.167333 -0.000000 5 6 0 -1.171122 -0.428864 0.000000 6 6 0 -1.135090 0.965506 0.000000 7 6 0 0.102119 1.612644 0.000000 8 6 0 1.280013 0.889430 -0.000000 9 1 0 2.242472 1.383100 -0.000000 10 1 0 0.138200 2.696631 0.000000 11 6 0 -2.378022 1.748480 0.000000 12 8 0 -3.491584 1.280655 0.000000 13 1 0 -2.242975 2.847162 0.000000 14 1 0 -2.133866 -0.922820 0.000000 15 1 0 -0.053031 -2.244172 -0.000000 16 1 0 3.585743 -2.762800 -0.000000 17 1 0 2.058619 -2.950621 0.894590 18 1 0 2.058619 -2.950621 -0.894590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2365052 0.7157784 0.6147263 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 482.2424587226 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.89D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999880 -0.000000 0.000000 -0.015519 Ang= -1.78 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) = -460.240114967 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892765 -0.000000000 0.002756258 2 8 -0.001658574 -0.000000000 -0.004005346 3 6 -0.003317482 -0.000000000 -0.001892184 4 6 0.000137044 -0.000000000 -0.000269686 5 6 -0.000952032 -0.000000000 -0.000708270 6 6 0.001750561 -0.000000000 0.000308860 7 6 -0.002968962 -0.000000000 0.001077117 8 6 0.004015792 0.000000000 0.006562025 9 1 -0.000690212 -0.000000000 -0.000523270 10 1 0.000102350 0.000000000 0.000376024 11 6 -0.003769849 -0.000000000 0.001593301 12 8 0.007432708 -0.000000000 -0.003313132 13 1 -0.001723521 -0.000000000 0.002231028 14 1 0.000554988 0.000000000 -0.000428992 15 1 -0.000759334 -0.000000000 -0.002229230 16 1 -0.000134557 -0.000000000 -0.000375110 17 1 0.000544158 0.000444321 -0.000579696 18 1 0.000544158 -0.000444321 -0.000579696 ------------------------------------------------------------------- Cartesian Forces: Max 0.007432708 RMS 0.001996633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008137900 RMS 0.001779673 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-03 DEPred=-4.80D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5127D-01 Trust test= 7.99D-01 RLast= 1.84D-01 DXMaxT set to 5.51D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01283 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09732 0.10344 Eigenvalues --- 0.15378 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16290 0.20970 0.22031 Eigenvalues --- 0.23007 0.23673 0.24948 0.25439 0.28689 Eigenvalues --- 0.29061 0.30269 0.32543 0.34752 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34865 Eigenvalues --- 0.35271 0.38307 0.38716 0.41592 0.41790 Eigenvalues --- 0.41841 0.49667 0.77718 RFO step: Lambda=-4.84721202D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.11085. Iteration 1 RMS(Cart)= 0.02370955 RMS(Int)= 0.00018165 Iteration 2 RMS(Cart)= 0.00031015 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000248 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69602 -0.00135 0.00531 -0.01152 -0.00620 2.68982 R2 2.05417 0.00021 -0.00004 0.00047 0.00043 2.05460 R3 2.06354 0.00082 -0.00019 0.00233 0.00214 2.06569 R4 2.06354 0.00082 -0.00019 0.00233 0.00214 2.06569 R5 2.55932 0.00104 0.01187 -0.01408 -0.00220 2.55712 R6 2.64535 0.00059 0.00014 0.00040 0.00054 2.64589 R7 2.63297 0.00596 -0.00021 0.01204 0.01184 2.64481 R8 2.61634 0.00106 0.00167 -0.00072 0.00094 2.61729 R9 2.03740 0.00220 0.00090 0.00429 0.00519 2.04259 R10 2.63586 0.00226 0.00099 0.00281 0.00381 2.63967 R11 2.04481 0.00069 0.00030 0.00119 0.00150 2.04631 R12 2.63850 0.00311 0.00130 0.00446 0.00576 2.64426 R13 2.77599 0.00192 0.00441 -0.00110 0.00331 2.77930 R14 2.61198 -0.00010 0.00216 -0.00350 -0.00135 2.61063 R15 2.04957 0.00037 0.00004 0.00073 0.00078 2.05035 R16 2.04408 0.00037 0.00051 0.00014 0.00065 2.04474 R17 2.28249 0.00814 0.00482 0.00326 0.00808 2.29057 R18 2.09183 0.00241 -0.00225 0.00894 0.00669 2.09852 A1 1.84094 0.00056 -0.00033 0.00163 0.00130 1.84224 A2 1.93887 0.00017 -0.00149 0.00305 0.00157 1.94043 A3 1.93887 0.00017 -0.00149 0.00305 0.00157 1.94043 A4 1.91167 -0.00014 0.00131 -0.00171 -0.00040 1.91127 A5 1.91167 -0.00014 0.00131 -0.00171 -0.00040 1.91127 A6 1.92016 -0.00057 0.00068 -0.00417 -0.00347 1.91669 A7 2.08834 -0.00530 -0.00652 -0.01231 -0.01884 2.06950 A8 2.18512 -0.00549 -0.00617 -0.01132 -0.01749 2.16762 A9 1.99852 0.00642 0.00417 0.01644 0.02061 2.01913 A10 2.09955 -0.00093 0.00200 -0.00512 -0.00312 2.09643 A11 2.08457 0.00031 -0.00009 0.00070 0.00062 2.08519 A12 2.11444 -0.00101 -0.00098 -0.00363 -0.00461 2.10983 A13 2.08418 0.00070 0.00106 0.00293 0.00399 2.08817 A14 2.10755 0.00085 -0.00163 0.00475 0.00313 2.11068 A15 2.10495 -0.00055 -0.00022 -0.00153 -0.00175 2.10320 A16 2.07068 -0.00030 0.00185 -0.00322 -0.00137 2.06931 A17 2.07856 -0.00052 0.00164 -0.00409 -0.00245 2.07611 A18 2.10711 0.00090 -0.00149 0.00509 0.00360 2.11071 A19 2.09752 -0.00038 -0.00016 -0.00099 -0.00115 2.09637 A20 2.10902 -0.00013 -0.00063 0.00059 -0.00004 2.10898 A21 2.08600 -0.00005 0.00099 -0.00161 -0.00062 2.08538 A22 2.08817 0.00018 -0.00035 0.00102 0.00066 2.08883 A23 2.08712 0.00043 -0.00129 0.00316 0.00187 2.08899 A24 2.07905 -0.00102 0.00203 -0.00792 -0.00589 2.07316 A25 2.11702 0.00059 -0.00074 0.00476 0.00402 2.12104 A26 2.18172 0.00091 -0.00509 0.01076 0.00566 2.18739 A27 2.01064 -0.00199 0.00533 -0.01776 -0.01243 1.99821 A28 2.09083 0.00108 -0.00023 0.00700 0.00677 2.09759 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07176 0.00025 0.00059 0.00052 0.00112 -1.07064 D3 1.07176 -0.00025 -0.00059 -0.00052 -0.00112 1.07064 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008138 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.076094 0.001800 NO RMS Displacement 0.023760 0.001200 NO Predicted change in Energy=-3.060244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074906 0.000000 0.162511 2 8 0 0.130356 0.000000 1.584822 3 6 0 1.343021 0.000000 2.185243 4 6 0 2.562087 -0.000000 1.496564 5 6 0 3.748467 -0.000000 2.211231 6 6 0 3.745260 -0.000000 3.608079 7 6 0 2.519302 0.000000 4.282631 8 6 0 1.327065 0.000000 3.584724 9 1 0 0.372843 0.000000 4.094868 10 1 0 2.506757 0.000000 5.367556 11 6 0 5.005058 -0.000000 4.367020 12 8 0 6.115748 -0.000000 3.881634 13 1 0 4.877860 -0.000000 5.470200 14 1 0 4.700722 -0.000000 1.695680 15 1 0 2.588894 -0.000000 0.416006 16 1 0 -0.983094 0.000000 -0.087976 17 1 0 0.547957 0.894431 -0.251147 18 1 0 0.547957 -0.894431 -0.251147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423392 0.000000 3 C 2.387376 1.353168 0.000000 4 C 2.822369 2.433332 1.400143 0.000000 5 C 4.206223 3.671936 2.405586 1.385009 0.000000 6 C 5.034227 4.142596 2.791991 2.420412 1.396851 7 C 4.790665 3.603504 2.404719 2.786396 2.408640 8 C 3.644097 2.330604 1.399571 2.426045 2.783823 9 H 3.943628 2.521732 2.141942 3.397643 3.865609 10 H 5.745120 4.467254 3.388421 3.871388 3.391789 11 C 6.479529 5.612784 4.262706 3.769301 2.495285 12 O 7.093917 6.410949 5.065241 4.279845 2.897286 13 H 7.158207 6.134733 4.825559 4.599194 3.449116 14 H 4.873273 4.571710 3.393203 2.147885 1.082858 15 H 2.526737 2.722231 2.163885 1.080890 2.137158 16 H 1.087248 2.009484 3.252436 3.883178 5.260611 17 H 1.093114 2.084510 2.714430 2.812688 4.136010 18 H 1.093114 2.084510 2.714430 2.812688 4.136010 6 7 8 9 10 6 C 0.000000 7 C 1.399284 0.000000 8 C 2.418309 1.381487 0.000000 9 H 3.407369 2.154656 1.082029 0.000000 10 H 2.151663 1.084998 2.137795 2.484617 0.000000 11 C 1.470742 2.487188 3.760269 4.640203 2.691205 12 O 2.386220 3.618733 4.797880 5.746863 3.902920 13 H 2.179513 2.640665 4.020344 4.710277 2.373324 14 H 2.137797 3.383919 3.866530 4.948398 4.277401 15 H 3.395071 3.867252 3.410716 4.294754 4.952232 16 H 6.001513 5.600802 4.338843 4.397130 6.476256 17 H 5.090813 5.024077 4.015087 4.440554 6.017203 18 H 5.090813 5.024077 4.015087 4.440554 6.017203 11 12 13 14 15 11 C 0.000000 12 O 1.212119 0.000000 13 H 1.110489 2.013929 0.000000 14 H 2.688620 2.603976 3.778674 0.000000 15 H 4.631237 4.944621 5.548354 2.469288 0.000000 16 H 7.463575 8.133349 8.077382 5.957113 3.607367 17 H 6.480218 6.991436 7.230620 4.672858 2.326053 18 H 6.480218 6.991436 7.230620 4.672858 2.326053 16 17 18 16 H 0.000000 17 H 1.780660 0.000000 18 H 1.780660 1.788862 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444465 -2.575546 0.000000 2 8 0 2.433299 -1.152198 0.000000 3 6 0 1.239904 -0.514333 0.000000 4 6 0 -0.000000 -1.164746 0.000000 5 6 0 -1.163568 -0.413509 -0.000000 6 6 0 -1.116898 0.982563 -0.000000 7 6 0 0.129457 1.618641 -0.000000 8 6 0 1.299400 0.883973 0.000000 9 1 0 2.269034 1.364178 0.000000 10 1 0 0.175755 2.702650 -0.000000 11 6 0 -2.352470 1.780337 -0.000000 12 8 0 -3.477726 1.329747 -0.000000 13 1 0 -2.191006 2.879025 -0.000000 14 1 0 -2.131404 -0.899179 -0.000000 15 1 0 -0.060418 -2.243946 0.000000 16 1 0 3.494158 -2.858832 0.000000 17 1 0 1.958771 -2.974284 0.894431 18 1 0 1.958771 -2.974284 -0.894431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1887995 0.7180072 0.6153490 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 482.0883696828 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.86D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999965 -0.000000 0.000000 0.008417 Ang= 0.96 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) = -460.240393133 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139753 -0.000000000 -0.000082823 2 8 -0.000990523 -0.000000000 -0.000720809 3 6 0.000097361 0.000000000 0.001041301 4 6 0.001033479 0.000000000 -0.000183485 5 6 0.000029437 -0.000000000 0.000175873 6 6 0.001031532 -0.000000000 -0.000862998 7 6 -0.000982972 -0.000000000 0.000099812 8 6 0.001106700 -0.000000000 0.000801500 9 1 -0.000354112 -0.000000000 -0.000066060 10 1 0.000007548 -0.000000000 0.000054162 11 6 -0.000321014 0.000000000 0.000578115 12 8 0.000225235 -0.000000000 -0.000362301 13 1 -0.000065122 -0.000000000 0.000229005 14 1 0.000195638 -0.000000000 -0.000138286 15 1 0.000154360 -0.000000000 0.000248235 16 1 -0.000032977 -0.000000000 -0.000427591 17 1 0.000002590 0.000010621 -0.000191824 18 1 0.000002590 -0.000010621 -0.000191824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139753 RMS 0.000449185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651473 RMS 0.000518523 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.78D-04 DEPred=-3.06D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 9.2713D-01 1.2979D-01 Trust test= 9.09D-01 RLast= 4.33D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01282 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09709 0.10326 Eigenvalues --- 0.14665 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16081 0.16267 0.21072 0.22029 Eigenvalues --- 0.23007 0.23330 0.24822 0.25307 0.28756 Eigenvalues --- 0.29637 0.32223 0.34239 0.34674 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34931 Eigenvalues --- 0.36959 0.38376 0.39934 0.40754 0.41781 Eigenvalues --- 0.44392 0.48493 0.76414 RFO step: Lambda=-4.57950448D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08689. Iteration 1 RMS(Cart)= 0.00605561 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.95D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68982 0.00094 0.00054 0.00121 0.00175 2.69157 R2 2.05460 0.00013 -0.00004 0.00031 0.00028 2.05488 R3 2.06569 0.00008 -0.00019 0.00053 0.00034 2.06603 R4 2.06569 0.00008 -0.00019 0.00053 0.00034 2.06603 R5 2.55712 0.00265 0.00019 0.00641 0.00660 2.56371 R6 2.64589 0.00138 -0.00005 0.00250 0.00246 2.64834 R7 2.64481 0.00055 -0.00103 0.00216 0.00113 2.64594 R8 2.61729 0.00033 -0.00008 0.00036 0.00028 2.61756 R9 2.04259 -0.00024 -0.00045 0.00011 -0.00034 2.04225 R10 2.63967 -0.00009 -0.00033 -0.00007 -0.00040 2.63927 R11 2.04631 0.00024 -0.00013 0.00071 0.00058 2.04689 R12 2.64426 0.00076 -0.00050 0.00208 0.00158 2.64584 R13 2.77930 0.00009 -0.00029 0.00017 -0.00012 2.77918 R14 2.61063 -0.00034 0.00012 -0.00139 -0.00127 2.60936 R15 2.05035 0.00005 -0.00007 0.00013 0.00006 2.05041 R16 2.04474 0.00028 -0.00006 0.00074 0.00068 2.04542 R17 2.29057 0.00035 -0.00070 0.00134 0.00064 2.29121 R18 2.09852 0.00023 -0.00058 0.00142 0.00083 2.09935 A1 1.84224 0.00056 -0.00011 0.00219 0.00208 1.84431 A2 1.94043 0.00011 -0.00014 0.00082 0.00068 1.94111 A3 1.94043 0.00011 -0.00014 0.00082 0.00068 1.94111 A4 1.91127 -0.00028 0.00003 -0.00107 -0.00104 1.91023 A5 1.91127 -0.00028 0.00003 -0.00107 -0.00104 1.91023 A6 1.91669 -0.00022 0.00030 -0.00160 -0.00130 1.91539 A7 2.06950 0.00255 0.00164 0.00424 0.00588 2.07538 A8 2.16762 0.00103 0.00152 0.00052 0.00204 2.16966 A9 2.01913 -0.00027 -0.00179 0.00194 0.00015 2.01928 A10 2.09643 -0.00076 0.00027 -0.00246 -0.00219 2.09424 A11 2.08519 0.00032 -0.00005 0.00134 0.00129 2.08647 A12 2.10983 0.00000 0.00040 -0.00050 -0.00010 2.10973 A13 2.08817 -0.00032 -0.00035 -0.00084 -0.00119 2.08698 A14 2.11068 -0.00003 -0.00027 0.00006 -0.00021 2.11047 A15 2.10320 -0.00001 0.00015 -0.00026 -0.00011 2.10309 A16 2.06931 0.00004 0.00012 0.00020 0.00032 2.06962 A17 2.07611 -0.00011 0.00021 -0.00071 -0.00050 2.07561 A18 2.11071 0.00046 -0.00031 0.00202 0.00170 2.11241 A19 2.09637 -0.00035 0.00010 -0.00131 -0.00121 2.09516 A20 2.10898 0.00022 0.00000 0.00066 0.00066 2.10964 A21 2.08538 -0.00012 0.00005 -0.00029 -0.00024 2.08513 A22 2.08883 -0.00010 -0.00006 -0.00036 -0.00042 2.08841 A23 2.08899 0.00035 -0.00016 0.00111 0.00095 2.08994 A24 2.07316 -0.00041 0.00051 -0.00247 -0.00196 2.07120 A25 2.12104 0.00005 -0.00035 0.00136 0.00101 2.12204 A26 2.18739 -0.00034 -0.00049 -0.00068 -0.00117 2.18621 A27 1.99821 0.00013 0.00108 -0.00116 -0.00008 1.99812 A28 2.09759 0.00021 -0.00059 0.00184 0.00126 2.09885 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07064 0.00006 -0.00010 0.00045 0.00036 -1.07029 D3 1.07064 -0.00006 0.00010 -0.00045 -0.00036 1.07029 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.020684 0.001800 NO RMS Displacement 0.006059 0.001200 NO Predicted change in Energy=-2.551918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066179 0.000000 0.159304 2 8 0 0.130084 0.000000 1.582186 3 6 0 1.345899 0.000000 2.184112 4 6 0 2.567474 -0.000000 1.497236 5 6 0 3.753468 -0.000000 2.212830 6 6 0 3.748967 -0.000000 3.609463 7 6 0 2.521318 0.000000 4.282671 8 6 0 1.330196 0.000000 3.584195 9 1 0 0.374754 0.000000 4.092819 10 1 0 2.507489 0.000000 5.367615 11 6 0 5.006709 -0.000000 4.371685 12 8 0 6.118415 -0.000000 3.887783 13 1 0 4.876464 -0.000000 5.474954 14 1 0 4.706309 -0.000000 1.697715 15 1 0 2.596335 -0.000000 0.416912 16 1 0 -0.992917 0.000000 -0.087152 17 1 0 0.537012 0.894169 -0.257914 18 1 0 0.537012 -0.894169 -0.257914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424316 0.000000 3 C 2.395314 1.356659 0.000000 4 C 2.836643 2.438870 1.401443 0.000000 5 C 4.220553 3.677856 2.407740 1.385155 0.000000 6 C 5.046437 4.148032 2.793986 2.420212 1.396640 7 C 4.798944 3.607024 2.405319 2.785817 2.408825 8 C 3.650701 2.334161 1.400171 2.426160 2.784401 9 H 3.945600 2.522527 2.141561 3.397804 3.866532 10 H 5.752086 4.470070 3.388802 3.870843 3.391922 11 C 6.492533 5.618076 4.264622 3.769923 2.496250 12 O 7.108525 6.416845 5.067485 4.280642 2.898007 13 H 7.169029 6.138548 4.826441 4.599312 3.450010 14 H 4.888508 4.577683 3.395429 2.148210 1.083166 15 H 2.543236 2.727684 2.164853 1.080710 2.136417 16 H 1.087393 2.011919 3.260168 3.897008 5.274285 17 H 1.093294 2.085928 2.723477 2.828934 4.153276 18 H 1.093294 2.085928 2.723477 2.828934 4.153276 6 7 8 9 10 6 C 0.000000 7 C 1.400118 0.000000 8 C 2.418903 1.380812 0.000000 9 H 3.408657 2.154944 1.082390 0.000000 10 H 2.152293 1.085032 2.136962 2.484686 0.000000 11 C 1.470679 2.486984 3.759906 4.640342 2.690349 12 O 2.385739 3.618708 4.797834 5.747320 3.902396 13 H 2.179749 2.639745 4.018830 4.709108 2.371406 14 H 2.138056 3.384698 3.867421 4.949635 4.278198 15 H 3.394251 3.866487 3.410981 4.295080 4.951500 16 H 6.012522 5.607602 4.344610 4.398031 6.481305 17 H 5.106153 5.035268 4.023739 4.444630 6.027345 18 H 5.106153 5.035268 4.023739 4.444630 6.027345 11 12 13 14 15 11 C 0.000000 12 O 1.212457 0.000000 13 H 1.110930 2.015329 0.000000 14 H 2.690791 2.605848 3.781069 0.000000 15 H 4.631429 4.944896 5.548223 2.468288 0.000000 16 H 7.475074 8.146849 8.086201 5.972179 3.624473 17 H 6.496992 7.009879 7.245423 4.691168 2.344299 18 H 6.496992 7.009879 7.245423 4.691168 2.344299 16 17 18 16 H 0.000000 17 H 1.780275 0.000000 18 H 1.780275 1.788337 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463426 -2.570978 -0.000000 2 8 0 2.438807 -1.146875 -0.000000 3 6 0 1.240063 -0.511630 -0.000000 4 6 0 0.000000 -1.164537 -0.000000 5 6 0 -1.165797 -0.416491 -0.000000 6 6 0 -1.122760 0.979486 0.000000 7 6 0 0.122997 1.618563 0.000000 8 6 0 1.294393 0.887487 0.000000 9 1 0 2.263505 1.369554 0.000000 10 1 0 0.166757 2.702713 0.000000 11 6 0 -2.358992 1.776122 0.000000 12 8 0 -3.483627 1.323080 0.000000 13 1 0 -2.198355 2.875377 0.000000 14 1 0 -2.132488 -0.905118 -0.000000 15 1 0 -0.058659 -2.243654 -0.000000 16 1 0 3.515317 -2.846563 -0.000000 17 1 0 1.981260 -2.975045 0.894169 18 1 0 1.981260 -2.975045 -0.894169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1948448 0.7158535 0.6138947 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 481.6985040451 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.88D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001570 Ang= -0.18 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) = -460.240414261 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000012106 -0.000000000 0.000227649 2 8 0.000705275 -0.000000000 0.000375117 3 6 -0.000493402 -0.000000000 -0.000344637 4 6 -0.000221467 -0.000000000 -0.000082986 5 6 0.000031118 -0.000000000 0.000105506 6 6 0.000250462 0.000000000 -0.000268825 7 6 -0.000110259 -0.000000000 0.000101358 8 6 -0.000119393 0.000000000 -0.000164337 9 1 -0.000086893 -0.000000000 -0.000016916 10 1 0.000031548 -0.000000000 0.000027195 11 6 0.000093311 -0.000000000 0.000210342 12 8 -0.000189059 -0.000000000 0.000068922 13 1 0.000082149 0.000000000 -0.000060371 14 1 -0.000003392 0.000000000 -0.000054390 15 1 -0.000041383 0.000000000 -0.000042999 16 1 0.000002202 0.000000000 -0.000041411 17 1 0.000028538 -0.000007892 -0.000019609 18 1 0.000028538 0.000007892 -0.000019609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705275 RMS 0.000163482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926727 RMS 0.000128265 Search for a local minimum. Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-05 DEPred=-2.55D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 9.2713D-01 3.4293D-02 Trust test= 8.28D-01 RLast= 1.14D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01281 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09660 0.10310 Eigenvalues --- 0.14102 0.15921 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16085 0.16205 0.21039 0.22025 Eigenvalues --- 0.22754 0.23041 0.24457 0.25354 0.28998 Eigenvalues --- 0.29930 0.32805 0.34222 0.34692 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34843 0.35258 Eigenvalues --- 0.37335 0.38410 0.40079 0.41607 0.41943 Eigenvalues --- 0.45702 0.53238 0.76960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.11612331D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92016 0.07984 Iteration 1 RMS(Cart)= 0.00068450 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.73D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69157 -0.00015 -0.00014 -0.00019 -0.00033 2.69124 R2 2.05488 0.00001 -0.00002 0.00007 0.00005 2.05492 R3 2.06603 0.00001 -0.00003 0.00009 0.00006 2.06608 R4 2.06603 0.00001 -0.00003 0.00009 0.00006 2.06608 R5 2.56371 -0.00093 -0.00053 -0.00164 -0.00217 2.56154 R6 2.64834 -0.00014 -0.00020 0.00009 -0.00010 2.64824 R7 2.64594 -0.00017 -0.00009 -0.00011 -0.00020 2.64574 R8 2.61756 0.00014 -0.00002 0.00036 0.00034 2.61791 R9 2.04225 0.00004 0.00003 0.00005 0.00008 2.04233 R10 2.63927 0.00007 0.00003 0.00014 0.00017 2.63944 R11 2.04689 0.00002 -0.00005 0.00015 0.00010 2.04699 R12 2.64584 0.00021 -0.00013 0.00069 0.00056 2.64640 R13 2.77918 0.00010 0.00001 0.00032 0.00033 2.77951 R14 2.60936 0.00008 0.00010 0.00000 0.00011 2.60946 R15 2.05041 0.00003 -0.00001 0.00009 0.00008 2.05050 R16 2.04542 0.00007 -0.00005 0.00027 0.00021 2.04563 R17 2.29121 -0.00020 -0.00005 -0.00020 -0.00025 2.29096 R18 2.09935 -0.00007 -0.00007 0.00001 -0.00006 2.09929 A1 1.84431 0.00007 -0.00017 0.00096 0.00080 1.84511 A2 1.94111 -0.00000 -0.00005 0.00006 0.00000 1.94111 A3 1.94111 -0.00000 -0.00005 0.00006 0.00000 1.94111 A4 1.91023 -0.00001 0.00008 -0.00019 -0.00011 1.91012 A5 1.91023 -0.00001 0.00008 -0.00019 -0.00011 1.91012 A6 1.91539 -0.00005 0.00010 -0.00064 -0.00054 1.91485 A7 2.07538 -0.00026 -0.00047 0.00024 -0.00023 2.07515 A8 2.16966 -0.00005 -0.00016 0.00025 0.00009 2.16975 A9 2.01928 -0.00012 -0.00001 -0.00035 -0.00036 2.01892 A10 2.09424 0.00017 0.00017 0.00010 0.00028 2.09452 A11 2.08647 -0.00004 -0.00010 0.00002 -0.00008 2.08639 A12 2.10973 -0.00002 0.00001 -0.00015 -0.00015 2.10959 A13 2.08698 0.00006 0.00009 0.00013 0.00023 2.08721 A14 2.11047 -0.00002 0.00002 0.00001 0.00003 2.11049 A15 2.10309 -0.00004 0.00001 -0.00030 -0.00029 2.10280 A16 2.06962 0.00006 -0.00003 0.00029 0.00026 2.06989 A17 2.07561 -0.00006 0.00004 -0.00024 -0.00020 2.07541 A18 2.11241 0.00020 -0.00014 0.00095 0.00081 2.11322 A19 2.09516 -0.00014 0.00010 -0.00071 -0.00061 2.09455 A20 2.10964 -0.00000 -0.00005 0.00013 0.00008 2.10972 A21 2.08513 -0.00003 0.00002 -0.00027 -0.00025 2.08489 A22 2.08841 0.00003 0.00003 0.00014 0.00017 2.08858 A23 2.08994 -0.00005 -0.00008 -0.00002 -0.00010 2.08984 A24 2.07120 -0.00003 0.00016 -0.00053 -0.00038 2.07082 A25 2.12204 0.00008 -0.00008 0.00055 0.00047 2.12252 A26 2.18621 -0.00007 0.00009 -0.00037 -0.00027 2.18594 A27 1.99812 0.00011 0.00001 0.00046 0.00047 1.99859 A28 2.09885 -0.00004 -0.00010 -0.00009 -0.00019 2.09866 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07029 0.00003 -0.00003 0.00038 0.00035 -1.06994 D3 1.07029 -0.00003 0.00003 -0.00038 -0.00035 1.06994 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.558079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066621 0.000000 0.160248 2 8 0 0.130698 0.000000 1.582948 3 6 0 1.345698 0.000000 2.183933 4 6 0 2.567041 -0.000000 1.496754 5 6 0 3.753322 -0.000000 2.212220 6 6 0 3.749119 -0.000000 3.608943 7 6 0 2.521219 0.000000 4.282308 8 6 0 1.329985 0.000000 3.583911 9 1 0 0.374249 0.000000 4.092222 10 1 0 2.507669 0.000000 5.367300 11 6 0 5.006552 -0.000000 4.372006 12 8 0 6.118295 -0.000000 3.888518 13 1 0 4.876166 -0.000000 5.475226 14 1 0 4.705966 -0.000000 1.696626 15 1 0 2.595454 -0.000000 0.416375 16 1 0 -0.992333 0.000000 -0.086925 17 1 0 0.537724 0.894024 -0.257056 18 1 0 0.537724 -0.894024 -0.257056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424142 0.000000 3 C 2.394022 1.355511 0.000000 4 C 2.835198 2.437867 1.401389 0.000000 5 C 4.219284 3.676873 2.407791 1.385336 0.000000 6 C 5.045225 4.147003 2.794116 2.420465 1.396729 7 C 4.797545 3.605709 2.405209 2.785931 2.409014 8 C 3.649323 2.332840 1.400066 2.426217 2.784619 9 H 3.943990 2.521066 2.141327 3.397762 3.866852 10 H 5.750836 4.468928 3.388806 3.871002 3.392077 11 C 6.491674 5.617188 4.264917 3.770715 2.497050 12 O 7.107937 6.416150 5.067869 4.281582 2.898805 13 H 7.168034 6.137532 4.826677 4.600032 3.450795 14 H 4.887124 4.576680 3.395419 2.148244 1.083221 15 H 2.541771 2.726888 2.164752 1.080753 2.136755 16 H 1.087418 2.012380 3.259322 3.895790 5.273264 17 H 1.093325 2.085801 2.722228 2.827235 4.151708 18 H 1.093325 2.085801 2.722228 2.827235 4.151708 6 7 8 9 10 6 C 0.000000 7 C 1.400415 0.000000 8 C 2.419264 1.380868 0.000000 9 H 3.409297 2.155368 1.082502 0.000000 10 H 2.152445 1.085077 2.137152 2.485419 0.000000 11 C 1.470851 2.486952 3.760085 4.640745 2.689800 12 O 2.385615 3.618567 4.797989 5.747657 3.901719 13 H 2.180194 2.639854 4.019013 4.709560 2.370954 14 H 2.138343 3.385096 3.867699 4.950015 4.278593 15 H 3.394619 3.866647 3.410967 4.294835 4.951704 16 H 6.011722 5.606714 4.343754 4.396910 6.480632 17 H 5.104732 5.033822 4.022435 4.443222 6.026056 18 H 5.104732 5.033822 4.022435 4.443222 6.026056 11 12 13 14 15 11 C 0.000000 12 O 1.212325 0.000000 13 H 1.110898 2.015075 0.000000 14 H 2.692213 2.607502 3.782431 0.000000 15 H 4.632539 4.946331 5.549200 2.468462 0.000000 16 H 7.474536 8.146483 8.085592 5.970901 3.622916 17 H 6.495993 7.009126 7.244337 4.689392 2.342443 18 H 6.495993 7.009126 7.244337 4.689392 2.342443 16 17 18 16 H 0.000000 17 H 1.780252 0.000000 18 H 1.780252 1.788048 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462082 -2.570976 -0.000000 2 8 0 2.437800 -1.147041 -0.000000 3 6 0 1.240075 -0.512327 -0.000000 4 6 0 0.000000 -1.165095 0.000000 5 6 0 -1.165818 -0.416748 0.000000 6 6 0 -1.122572 0.979312 0.000000 7 6 0 0.123671 1.618090 -0.000000 8 6 0 1.294917 0.886665 -0.000000 9 1 0 2.264488 1.368061 -0.000000 10 1 0 0.167545 2.702279 -0.000000 11 6 0 -2.358183 1.777227 0.000000 12 8 0 -3.483007 1.325006 0.000000 13 1 0 -2.197008 2.876371 0.000000 14 1 0 -2.132502 -0.905510 0.000000 15 1 0 -0.058603 -2.244258 0.000000 16 1 0 3.513713 -2.847654 -0.000000 17 1 0 1.979498 -2.974948 0.894024 18 1 0 1.979498 -2.974948 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1957577 0.7159862 0.6140110 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 481.7379302314 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.88D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000185 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.240415843 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000007467 -0.000000000 0.000020561 2 8 -0.000037219 -0.000000000 -0.000062446 3 6 0.000045434 0.000000000 -0.000040276 4 6 -0.000027660 0.000000000 0.000005758 5 6 0.000013818 -0.000000000 0.000095952 6 6 0.000030419 -0.000000000 -0.000108848 7 6 -0.000030711 -0.000000000 0.000018465 8 6 0.000016354 -0.000000000 0.000040455 9 1 0.000002702 -0.000000000 -0.000013296 10 1 0.000017886 -0.000000000 -0.000004523 11 6 -0.000074022 -0.000000000 0.000081103 12 8 0.000023253 -0.000000000 -0.000004757 13 1 0.000016323 -0.000000000 -0.000056006 14 1 -0.000020764 0.000000000 -0.000013819 15 1 0.000000314 -0.000000000 0.000006477 16 1 0.000009816 -0.000000000 0.000028822 17 1 0.000003294 0.000001566 0.000003188 18 1 0.000003294 -0.000001566 0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108848 RMS 0.000031562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071542 RMS 0.000017435 Search for a local minimum. Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.56D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-03 DXNew= 9.2713D-01 9.0752D-03 Trust test= 1.02D+00 RLast= 3.03D-03 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01281 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09712 0.10305 Eigenvalues --- 0.14031 0.15491 0.15998 0.16000 0.16000 Eigenvalues --- 0.16015 0.16083 0.16557 0.21148 0.22004 Eigenvalues --- 0.22151 0.23060 0.23995 0.25283 0.29116 Eigenvalues --- 0.29849 0.33531 0.34271 0.34659 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34936 0.35127 Eigenvalues --- 0.37297 0.38722 0.39906 0.41416 0.43012 Eigenvalues --- 0.47191 0.52556 0.77744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.29437388D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02611 -0.02948 0.00337 Iteration 1 RMS(Cart)= 0.00011837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69124 -0.00006 -0.00001 -0.00016 -0.00018 2.69106 R2 2.05492 -0.00002 0.00000 -0.00004 -0.00004 2.05488 R3 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R4 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R5 2.56154 0.00002 -0.00008 0.00010 0.00002 2.56156 R6 2.64824 -0.00004 -0.00001 -0.00007 -0.00008 2.64816 R7 2.64574 0.00002 -0.00001 0.00008 0.00007 2.64581 R8 2.61791 0.00000 0.00001 0.00001 0.00002 2.61793 R9 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R10 2.63944 -0.00007 0.00001 -0.00017 -0.00016 2.63927 R11 2.04699 -0.00001 0.00000 -0.00003 -0.00003 2.04696 R12 2.64640 0.00000 0.00001 0.00003 0.00004 2.64644 R13 2.77951 -0.00002 0.00001 -0.00005 -0.00004 2.77946 R14 2.60946 -0.00002 0.00001 -0.00004 -0.00003 2.60943 R15 2.05050 -0.00000 0.00000 -0.00001 -0.00001 2.05049 R16 2.04563 -0.00001 0.00000 -0.00002 -0.00001 2.04562 R17 2.29096 0.00002 -0.00001 0.00004 0.00004 2.29100 R18 2.09929 -0.00006 -0.00000 -0.00016 -0.00016 2.09913 A1 1.84511 -0.00004 0.00001 -0.00023 -0.00021 1.84490 A2 1.94111 0.00000 -0.00000 0.00002 0.00002 1.94113 A3 1.94111 0.00000 -0.00000 0.00002 0.00002 1.94113 A4 1.91012 0.00002 0.00000 0.00007 0.00007 1.91020 A5 1.91012 0.00002 0.00000 0.00007 0.00007 1.91020 A6 1.91485 0.00001 -0.00001 0.00005 0.00004 1.91488 A7 2.07515 -0.00001 -0.00003 0.00002 -0.00000 2.07515 A8 2.16975 0.00000 -0.00000 0.00002 0.00001 2.16976 A9 2.01892 0.00000 -0.00001 0.00001 0.00000 2.01892 A10 2.09452 -0.00000 0.00001 -0.00003 -0.00001 2.09450 A11 2.08639 0.00000 -0.00001 0.00001 0.00001 2.08639 A12 2.10959 -0.00000 -0.00000 -0.00000 -0.00001 2.10958 A13 2.08721 -0.00000 0.00001 -0.00001 0.00000 2.08721 A14 2.11049 0.00001 0.00000 0.00001 0.00001 2.11051 A15 2.10280 -0.00003 -0.00001 -0.00015 -0.00016 2.10265 A16 2.06989 0.00002 0.00001 0.00014 0.00015 2.07003 A17 2.07541 0.00001 -0.00000 0.00003 0.00003 2.07544 A18 2.11322 0.00003 0.00002 0.00016 0.00017 2.11340 A19 2.09455 -0.00005 -0.00001 -0.00019 -0.00020 2.09435 A20 2.10972 -0.00001 -0.00000 -0.00003 -0.00003 2.10969 A21 2.08489 -0.00001 -0.00001 -0.00011 -0.00011 2.08478 A22 2.08858 0.00002 0.00001 0.00013 0.00014 2.08872 A23 2.08984 -0.00001 -0.00001 -0.00000 -0.00001 2.08983 A24 2.07082 -0.00001 -0.00000 -0.00007 -0.00008 2.07075 A25 2.12252 0.00001 0.00001 0.00008 0.00009 2.12260 A26 2.18594 -0.00000 -0.00000 -0.00001 -0.00001 2.18592 A27 1.99859 0.00001 0.00001 0.00007 0.00008 1.99867 A28 2.09866 -0.00001 -0.00001 -0.00006 -0.00007 2.09859 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06994 -0.00000 0.00001 -0.00004 -0.00004 -1.06998 D3 1.06994 0.00000 -0.00001 0.00004 0.00004 1.06998 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.147047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4001 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3853 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4004 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4709 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3809 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2123 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1109 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 105.7171 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.2175 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.2175 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4421 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4421 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.7126 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8975 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3173 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6757 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.007 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5412 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.8704 -DE/DX = 0.0 ! ! A13 A(5,4,15) 119.5884 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9224 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.4818 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.5958 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.9123 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0787 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.009 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8779 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4553 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6668 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7392 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.6495 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6113 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.245 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5108 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.2442 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.3031 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.3031 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 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 0.066621 0.000000 0.160248 2 8 0 0.130698 0.000000 1.582948 3 6 0 1.345698 0.000000 2.183933 4 6 0 2.567041 -0.000000 1.496754 5 6 0 3.753322 -0.000000 2.212220 6 6 0 3.749119 -0.000000 3.608943 7 6 0 2.521219 0.000000 4.282308 8 6 0 1.329985 0.000000 3.583911 9 1 0 0.374249 0.000000 4.092222 10 1 0 2.507669 0.000000 5.367300 11 6 0 5.006552 -0.000000 4.372006 12 8 0 6.118295 -0.000000 3.888518 13 1 0 4.876166 -0.000000 5.475226 14 1 0 4.705966 -0.000000 1.696626 15 1 0 2.595454 -0.000000 0.416375 16 1 0 -0.992333 0.000000 -0.086925 17 1 0 0.537724 0.894024 -0.257056 18 1 0 0.537724 -0.894024 -0.257056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424142 0.000000 3 C 2.394022 1.355511 0.000000 4 C 2.835198 2.437867 1.401389 0.000000 5 C 4.219284 3.676873 2.407791 1.385336 0.000000 6 C 5.045225 4.147003 2.794116 2.420465 1.396729 7 C 4.797545 3.605709 2.405209 2.785931 2.409014 8 C 3.649323 2.332840 1.400066 2.426217 2.784619 9 H 3.943990 2.521066 2.141327 3.397762 3.866852 10 H 5.750836 4.468928 3.388806 3.871002 3.392077 11 C 6.491674 5.617188 4.264917 3.770715 2.497050 12 O 7.107937 6.416150 5.067869 4.281582 2.898805 13 H 7.168034 6.137532 4.826677 4.600032 3.450795 14 H 4.887124 4.576680 3.395419 2.148244 1.083221 15 H 2.541771 2.726888 2.164752 1.080753 2.136755 16 H 1.087418 2.012380 3.259322 3.895790 5.273264 17 H 1.093325 2.085801 2.722228 2.827235 4.151708 18 H 1.093325 2.085801 2.722228 2.827235 4.151708 6 7 8 9 10 6 C 0.000000 7 C 1.400415 0.000000 8 C 2.419264 1.380868 0.000000 9 H 3.409297 2.155368 1.082502 0.000000 10 H 2.152445 1.085077 2.137152 2.485419 0.000000 11 C 1.470851 2.486952 3.760085 4.640745 2.689800 12 O 2.385615 3.618567 4.797989 5.747657 3.901719 13 H 2.180194 2.639854 4.019013 4.709560 2.370954 14 H 2.138343 3.385096 3.867699 4.950015 4.278593 15 H 3.394619 3.866647 3.410967 4.294835 4.951704 16 H 6.011722 5.606714 4.343754 4.396910 6.480632 17 H 5.104732 5.033822 4.022435 4.443222 6.026056 18 H 5.104732 5.033822 4.022435 4.443222 6.026056 11 12 13 14 15 11 C 0.000000 12 O 1.212325 0.000000 13 H 1.110898 2.015075 0.000000 14 H 2.692213 2.607502 3.782431 0.000000 15 H 4.632539 4.946331 5.549200 2.468462 0.000000 16 H 7.474536 8.146483 8.085592 5.970901 3.622916 17 H 6.495993 7.009126 7.244337 4.689392 2.342443 18 H 6.495993 7.009126 7.244337 4.689392 2.342443 16 17 18 16 H 0.000000 17 H 1.780252 0.000000 18 H 1.780252 1.788048 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462082 -2.570976 0.000000 2 8 0 2.437800 -1.147041 0.000000 3 6 0 1.240075 -0.512327 0.000000 4 6 0 0.000000 -1.165095 0.000000 5 6 0 -1.165818 -0.416748 -0.000000 6 6 0 -1.122572 0.979312 -0.000000 7 6 0 0.123671 1.618090 -0.000000 8 6 0 1.294917 0.886665 0.000000 9 1 0 2.264488 1.368061 0.000000 10 1 0 0.167545 2.702279 -0.000000 11 6 0 -2.358183 1.777227 -0.000000 12 8 0 -3.483007 1.325006 -0.000000 13 1 0 -2.197008 2.876371 -0.000000 14 1 0 -2.132502 -0.905510 -0.000000 15 1 0 -0.058603 -2.244258 0.000000 16 1 0 3.513713 -2.847654 0.000000 17 1 0 1.979498 -2.974948 0.894024 18 1 0 1.979498 -2.974948 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1957577 0.7159862 0.6140110 ********************************************************************** 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 -- -19.17827 -19.11561 -10.25915 -10.25641 -10.24155 Alpha occ. eigenvalues -- -10.19775 -10.19475 -10.19189 -10.18779 -10.18684 Alpha occ. eigenvalues -- -1.09304 -1.04507 -0.87866 -0.78748 -0.77435 Alpha occ. eigenvalues -- -0.72651 -0.65191 -0.62888 -0.58364 -0.55555 Alpha occ. eigenvalues -- -0.51888 -0.49213 -0.49072 -0.46832 -0.44989 Alpha occ. eigenvalues -- -0.44590 -0.42844 -0.41542 -0.40598 -0.38996 Alpha occ. eigenvalues -- -0.38266 -0.34989 -0.33969 -0.27919 -0.26084 Alpha occ. eigenvalues -- -0.24679 Alpha virt. eigenvalues -- -0.06758 -0.03128 -0.00638 0.00824 0.01704 Alpha virt. eigenvalues -- 0.02086 0.02508 0.03347 0.03929 0.04651 Alpha virt. eigenvalues -- 0.05755 0.06274 0.06396 0.08037 0.08193 Alpha virt. eigenvalues -- 0.09276 0.09400 0.10651 0.11723 0.12433 Alpha virt. eigenvalues -- 0.13181 0.13475 0.13691 0.14111 0.14501 Alpha virt. eigenvalues -- 0.15010 0.16035 0.16481 0.17344 0.17428 Alpha virt. eigenvalues -- 0.18361 0.18938 0.19860 0.20195 0.20582 Alpha virt. eigenvalues -- 0.20759 0.21657 0.21826 0.22236 0.23292 Alpha virt. eigenvalues -- 0.24294 0.24876 0.26445 0.26493 0.27172 Alpha virt. eigenvalues -- 0.27623 0.28091 0.28381 0.29514 0.30608 Alpha virt. eigenvalues -- 0.31897 0.32214 0.33260 0.33681 0.34687 Alpha virt. eigenvalues -- 0.35406 0.37733 0.39893 0.40952 0.40987 Alpha virt. eigenvalues -- 0.45693 0.46459 0.47734 0.48306 0.49723 Alpha virt. eigenvalues -- 0.50572 0.50947 0.50983 0.51505 0.52675 Alpha virt. eigenvalues -- 0.53431 0.55273 0.56233 0.56893 0.58140 Alpha virt. eigenvalues -- 0.58460 0.59326 0.59636 0.61401 0.63012 Alpha virt. eigenvalues -- 0.63410 0.64880 0.65110 0.66937 0.67917 Alpha virt. eigenvalues -- 0.68461 0.69023 0.69862 0.71461 0.72812 Alpha virt. eigenvalues -- 0.74174 0.74698 0.75518 0.76430 0.78096 Alpha virt. eigenvalues -- 0.80332 0.80942 0.81167 0.81934 0.82818 Alpha virt. eigenvalues -- 0.84448 0.85525 0.86702 0.87509 0.89547 Alpha virt. eigenvalues -- 0.90882 0.93457 0.95661 0.96678 0.99652 Alpha virt. eigenvalues -- 1.01006 1.01736 1.04817 1.06940 1.07638 Alpha virt. eigenvalues -- 1.08956 1.11983 1.12734 1.13960 1.15376 Alpha virt. eigenvalues -- 1.16104 1.18146 1.20259 1.20490 1.21761 Alpha virt. eigenvalues -- 1.23158 1.24646 1.27377 1.31003 1.32592 Alpha virt. eigenvalues -- 1.32670 1.33290 1.34082 1.36754 1.38561 Alpha virt. eigenvalues -- 1.40929 1.41988 1.45102 1.45961 1.49352 Alpha virt. eigenvalues -- 1.51315 1.55239 1.56076 1.57949 1.61318 Alpha virt. eigenvalues -- 1.64523 1.64701 1.65999 1.70474 1.72107 Alpha virt. eigenvalues -- 1.74554 1.76663 1.78362 1.78932 1.81666 Alpha virt. eigenvalues -- 1.84518 1.85522 1.89887 1.90585 1.93806 Alpha virt. eigenvalues -- 1.96231 1.99177 2.07663 2.09376 2.14633 Alpha virt. eigenvalues -- 2.15995 2.18201 2.20342 2.22654 2.27057 Alpha virt. eigenvalues -- 2.30816 2.33604 2.35944 2.37616 2.39405 Alpha virt. eigenvalues -- 2.47304 2.49643 2.54916 2.59290 2.60987 Alpha virt. eigenvalues -- 2.62516 2.63567 2.64962 2.69770 2.72872 Alpha virt. eigenvalues -- 2.73690 2.74285 2.75583 2.78283 2.80241 Alpha virt. eigenvalues -- 2.83179 2.86480 2.87073 2.88759 2.90999 Alpha virt. eigenvalues -- 2.95933 3.02434 3.06377 3.06490 3.09513 Alpha virt. eigenvalues -- 3.09983 3.10213 3.12461 3.15682 3.16502 Alpha virt. eigenvalues -- 3.21902 3.24541 3.25491 3.29062 3.31210 Alpha virt. eigenvalues -- 3.31981 3.32772 3.32779 3.35384 3.37566 Alpha virt. eigenvalues -- 3.38403 3.39442 3.41775 3.45831 3.46769 Alpha virt. eigenvalues -- 3.47034 3.50234 3.54607 3.54895 3.57075 Alpha virt. eigenvalues -- 3.58762 3.59388 3.60133 3.60751 3.62534 Alpha virt. eigenvalues -- 3.65640 3.68057 3.73095 3.74019 3.76294 Alpha virt. eigenvalues -- 3.79171 3.82131 3.85869 3.91039 3.93385 Alpha virt. eigenvalues -- 3.94378 3.96504 3.98674 4.02751 4.06053 Alpha virt. eigenvalues -- 4.10659 4.12765 4.15477 4.18358 4.25500 Alpha virt. eigenvalues -- 4.45664 4.54145 4.67333 4.79984 4.89981 Alpha virt. eigenvalues -- 5.01685 5.04565 5.23569 5.27243 5.48623 Alpha virt. eigenvalues -- 5.89167 6.05120 6.79823 6.86746 6.96362 Alpha virt. eigenvalues -- 7.01561 7.02331 7.06212 7.22345 7.25548 Alpha virt. eigenvalues -- 7.43307 7.50108 23.71343 23.95824 23.97973 Alpha virt. eigenvalues -- 24.02939 24.06800 24.12383 24.16817 24.17849 Alpha virt. eigenvalues -- 50.00088 50.03146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865395 0.208861 -0.051907 -0.133583 -0.090027 -0.018411 2 O 0.208861 8.406372 0.491540 0.131398 0.035636 -0.047900 3 C -0.051907 0.491540 6.411152 0.044516 -0.145380 -0.871520 4 C -0.133583 0.131398 0.044516 9.236634 -3.102464 -0.055996 5 C -0.090027 0.035636 -0.145380 -3.102464 10.529044 0.608377 6 C -0.018411 -0.047900 -0.871520 -0.055996 0.608377 6.353707 7 C 0.048845 0.039080 0.510693 0.072116 -0.960239 -0.507501 8 C 0.089530 -0.707371 -0.324566 -1.015250 -0.540808 0.220378 9 H -0.000542 0.006415 -0.045297 0.048960 -0.026399 0.008544 10 H 0.000070 -0.000590 0.021812 0.000260 -0.004269 -0.092462 11 C -0.003715 -0.005000 -0.076466 -0.014582 0.219571 -0.184702 12 O 0.000269 -0.000023 -0.008132 0.131893 -0.289613 0.061088 13 H 0.000077 -0.000013 0.011995 0.011763 -0.094535 -0.224822 14 H 0.001067 -0.000269 0.007750 -0.057698 0.368859 0.007319 15 H -0.002123 -0.008073 -0.142650 0.468710 -0.028475 0.049451 16 H 0.406440 -0.051885 0.023347 -0.011485 -0.004478 0.000225 17 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 18 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 7 8 9 10 11 12 1 C 0.048845 0.089530 -0.000542 0.000070 -0.003715 0.000269 2 O 0.039080 -0.707371 0.006415 -0.000590 -0.005000 -0.000023 3 C 0.510693 -0.324566 -0.045297 0.021812 -0.076466 -0.008132 4 C 0.072116 -1.015250 0.048960 0.000260 -0.014582 0.131893 5 C -0.960239 -0.540808 -0.026399 -0.004269 0.219571 -0.289613 6 C -0.507501 0.220378 0.008544 -0.092462 -0.184702 0.061088 7 C 7.694868 -0.711473 -0.085177 0.405262 -0.216966 0.028463 8 C -0.711473 8.511043 0.440657 -0.001492 0.080451 0.021004 9 H -0.085177 0.440657 0.560994 -0.006207 0.002156 -0.000018 10 H 0.405262 -0.001492 -0.006207 0.575435 -0.000753 0.000336 11 C -0.216966 0.080451 0.002156 -0.000753 5.322907 0.380469 12 O 0.028463 0.021004 -0.000018 0.000336 0.380469 8.148448 13 H 0.155262 0.059066 0.000044 0.008896 0.404560 -0.068844 14 H 0.060864 -0.023931 0.000097 -0.000399 -0.025536 0.007476 15 H -0.010855 0.009642 -0.000355 0.000106 0.004275 0.000137 16 H 0.000215 0.007799 -0.000058 -0.000000 0.000020 0.000000 17 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 18 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 13 14 15 16 17 18 1 C 0.000077 0.001067 -0.002123 0.406440 0.412641 0.412641 2 O -0.000013 -0.000269 -0.008073 -0.051885 -0.030558 -0.030558 3 C 0.011995 0.007750 -0.142650 0.023347 -0.042300 -0.042300 4 C 0.011763 -0.057698 0.468710 -0.011485 0.018313 0.018313 5 C -0.094535 0.368859 -0.028475 -0.004478 0.019991 0.019991 6 C -0.224822 0.007319 0.049451 0.000225 -0.000150 -0.000150 7 C 0.155262 0.060864 -0.010855 0.000215 -0.001757 -0.001757 8 C 0.059066 -0.023931 0.009642 0.007799 -0.001301 -0.001301 9 H 0.000044 0.000097 -0.000355 -0.000058 0.000101 0.000101 10 H 0.008896 -0.000399 0.000106 -0.000000 -0.000001 -0.000001 11 C 0.404560 -0.025536 0.004275 0.000020 -0.000053 -0.000053 12 O -0.068844 0.007476 0.000137 0.000000 0.000001 0.000001 13 H 0.659234 0.000390 0.000035 0.000000 0.000000 0.000000 14 H 0.000390 0.538579 -0.005779 -0.000001 0.000039 0.000039 15 H 0.000035 -0.005779 0.576556 0.000285 -0.001302 -0.001302 16 H 0.000000 -0.000001 0.000285 0.541667 -0.026992 -0.026992 17 H 0.000000 0.000039 -0.001302 -0.026992 0.563447 -0.048558 18 H 0.000000 0.000039 -0.001302 -0.026992 -0.048558 0.563447 Mulliken charges: 1 1 C -0.145527 2 O -0.437061 3 C 0.227712 4 C 0.208183 5 C -0.514782 6 C 0.694527 7 C -0.519943 8 C -0.112077 9 H 0.095985 10 H 0.093999 11 C 0.113417 12 O -0.412956 13 H 0.076894 14 H 0.121136 15 H 0.091719 16 H 0.141893 17 H 0.138440 18 H 0.138440 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273247 2 O -0.437061 3 C 0.227712 4 C 0.299902 5 C -0.393647 6 C 0.694527 7 C -0.425944 8 C -0.016092 11 C 0.190311 12 O -0.412956 Electronic spatial extent (au): = 1758.5318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8626 Y= -1.8844 Z= 0.0000 Tot= 4.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4151 YY= -46.6234 ZZ= -60.8896 XY= 0.3020 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4391 YY= 13.3527 ZZ= -0.9136 XY= 0.3020 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.4595 YYY= -11.6100 ZZZ= 0.0000 XYY= 17.5529 XXY= -31.0143 XXZ= -0.0000 XZZ= -0.6011 YZZ= -2.5991 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1604.0071 YYYY= -779.7354 ZZZZ= -73.6314 XXXY= 391.2354 XXXZ= -0.0000 YYYX= 282.6643 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -337.2687 XXZZ= -240.3696 YYZZ= -159.6279 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 107.5472 N-N= 4.817379302314D+02 E-N=-2.037154871163D+03 KE= 4.584167857966D+02 Symmetry A' KE= 4.415172990987D+02 Symmetry A" KE= 1.689948669789D+01 B after Tr= -0.032825 -0.000000 0.030007 Rot= 0.999998 -0.000000 -0.001883 -0.000000 Ang= -0.22 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 O,11,B11,6,A10,5,D9,0 H,11,B12,6,A11,5,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,3,A13,8,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=1.42414234 B2=1.35551059 B3=1.40138928 B4=1.38533601 B5=1.39672903 B6=1.40041468 B7=1.38086813 B8=1.08250235 B9=1.08507659 B10=1.47085133 B11=1.21232524 B12=1.11089791 B13=1.08322057 B14=1.08075321 B15=1.08741761 B16=1.09332496 B17=1.09332496 A1=118.89752745 A2=124.31734763 A3=119.54121596 A4=120.92243043 A5=118.91225737 A6=120.87788863 A7=121.61130689 A8=119.45529377 A9=121.0787145 A10=125.24502946 A11=114.51077308 A12=120.48180109 A13=120.87040319 A14=105.71710085 A15=111.21751772 A16=111.21751772 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. D12=180. D13=180. D14=-61.30305254 D15=61.30305254 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O2\\0,1\C,0.0666205087,0. ,0.1602477653\O,0.1306975116,0.,1.5829478548\C,1.3456980159,0.,2.18393 26571\C,2.5670405881,0.,1.4967542069\C,3.7533224423,0.,2.2122199403\C, 3.7491191229,0.,3.6089426443\C,2.5212185753,0.,4.282308458\C,1.3299848 879,0.,3.5839109354\H,0.3742489306,0.,4.0922219788\H,2.5076693809,0.,5 .367300453\C,5.0065521896,0.,4.3720060161\O,6.118294952,0.,3.888518142 7\H,4.8761656065,0.,5.4752256232\H,4.7059658937,0.,1.696625868\H,2.595 4535197,0.,0.4163745459\H,-0.9923331242,0.,-0.0869247529\H,0.537723576 6,0.894023926,-0.257056174\H,0.5377235766,-0.894023926,-0.257056174\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-460.2404158\RMSD=3.913e-09\RMSF =3.156e-05\Dipole=-1.5397761,0.,-0.698627\Quadrupole=-9.2457323,-0.679 2309,9.9249632,0.,0.3116138,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 37 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 25.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 16:56:05 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-1704971/385076/Gau-66522.chk" ------ C8H8O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0666205087,0.,0.1602477653 O,0,0.1306975116,0.,1.5829478548 C,0,1.3456980159,0.,2.1839326571 C,0,2.5670405881,0.,1.4967542069 C,0,3.7533224423,0.,2.2122199403 C,0,3.7491191229,0.,3.6089426443 C,0,2.5212185753,0.,4.282308458 C,0,1.3299848879,0.,3.5839109354 H,0,0.3742489306,0.,4.0922219788 H,0,2.5076693809,0.,5.367300453 C,0,5.0065521896,0.,4.3720060161 O,0,6.118294952,0.,3.8885181427 H,0,4.8761656065,0.,5.4752256232 H,0,4.7059658937,0.,1.696625868 H,0,2.5954535197,0.,0.4163745459 H,0,-0.9923331242,0.,-0.0869247529 H,0,0.5377235766,0.894023926,-0.257056174 H,0,0.5377235766,-0.894023926,-0.257056174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3555 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4014 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4001 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3853 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0832 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4004 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4709 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3809 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2123 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 105.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.2175 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.2175 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.4421 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.4421 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.7126 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8975 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.3173 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.6757 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.007 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.5412 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 120.8704 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 119.5884 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.9224 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 120.4818 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 118.5958 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.9123 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.0787 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.009 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.8779 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.4553 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.6668 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.7392 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.6495 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.6113 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 125.245 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.5108 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.2442 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.3031 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 61.3031 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 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 0.066621 0.000000 0.160248 2 8 0 0.130698 0.000000 1.582948 3 6 0 1.345698 0.000000 2.183933 4 6 0 2.567041 -0.000000 1.496754 5 6 0 3.753322 -0.000000 2.212220 6 6 0 3.749119 -0.000000 3.608943 7 6 0 2.521219 0.000000 4.282308 8 6 0 1.329985 0.000000 3.583911 9 1 0 0.374249 0.000000 4.092222 10 1 0 2.507669 0.000000 5.367300 11 6 0 5.006552 -0.000000 4.372006 12 8 0 6.118295 -0.000000 3.888518 13 1 0 4.876166 -0.000000 5.475226 14 1 0 4.705966 -0.000000 1.696626 15 1 0 2.595454 -0.000000 0.416375 16 1 0 -0.992333 0.000000 -0.086925 17 1 0 0.537724 0.894024 -0.257056 18 1 0 0.537724 -0.894024 -0.257056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424142 0.000000 3 C 2.394022 1.355511 0.000000 4 C 2.835198 2.437867 1.401389 0.000000 5 C 4.219284 3.676873 2.407791 1.385336 0.000000 6 C 5.045225 4.147003 2.794116 2.420465 1.396729 7 C 4.797545 3.605709 2.405209 2.785931 2.409014 8 C 3.649323 2.332840 1.400066 2.426217 2.784619 9 H 3.943990 2.521066 2.141327 3.397762 3.866852 10 H 5.750836 4.468928 3.388806 3.871002 3.392077 11 C 6.491674 5.617188 4.264917 3.770715 2.497050 12 O 7.107937 6.416150 5.067869 4.281582 2.898805 13 H 7.168034 6.137532 4.826677 4.600032 3.450795 14 H 4.887124 4.576680 3.395419 2.148244 1.083221 15 H 2.541771 2.726888 2.164752 1.080753 2.136755 16 H 1.087418 2.012380 3.259322 3.895790 5.273264 17 H 1.093325 2.085801 2.722228 2.827235 4.151708 18 H 1.093325 2.085801 2.722228 2.827235 4.151708 6 7 8 9 10 6 C 0.000000 7 C 1.400415 0.000000 8 C 2.419264 1.380868 0.000000 9 H 3.409297 2.155368 1.082502 0.000000 10 H 2.152445 1.085077 2.137152 2.485419 0.000000 11 C 1.470851 2.486952 3.760085 4.640745 2.689800 12 O 2.385615 3.618567 4.797989 5.747657 3.901719 13 H 2.180194 2.639854 4.019013 4.709560 2.370954 14 H 2.138343 3.385096 3.867699 4.950015 4.278593 15 H 3.394619 3.866647 3.410967 4.294835 4.951704 16 H 6.011722 5.606714 4.343754 4.396910 6.480632 17 H 5.104732 5.033822 4.022435 4.443222 6.026056 18 H 5.104732 5.033822 4.022435 4.443222 6.026056 11 12 13 14 15 11 C 0.000000 12 O 1.212325 0.000000 13 H 1.110898 2.015075 0.000000 14 H 2.692213 2.607502 3.782431 0.000000 15 H 4.632539 4.946331 5.549200 2.468462 0.000000 16 H 7.474536 8.146483 8.085592 5.970901 3.622916 17 H 6.495993 7.009126 7.244337 4.689392 2.342443 18 H 6.495993 7.009126 7.244337 4.689392 2.342443 16 17 18 16 H 0.000000 17 H 1.780252 0.000000 18 H 1.780252 1.788048 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462082 -2.570976 0.000000 2 8 0 2.437800 -1.147041 0.000000 3 6 0 1.240075 -0.512327 0.000000 4 6 0 -0.000000 -1.165095 -0.000000 5 6 0 -1.165818 -0.416748 -0.000000 6 6 0 -1.122572 0.979312 -0.000000 7 6 0 0.123671 1.618090 0.000000 8 6 0 1.294917 0.886665 0.000000 9 1 0 2.264488 1.368061 0.000000 10 1 0 0.167545 2.702279 0.000000 11 6 0 -2.358183 1.777227 -0.000000 12 8 0 -3.483007 1.325006 -0.000000 13 1 0 -2.197008 2.876371 -0.000000 14 1 0 -2.132502 -0.905510 -0.000000 15 1 0 -0.058603 -2.244258 -0.000000 16 1 0 3.513713 -2.847654 0.000000 17 1 0 1.979498 -2.974948 0.894024 18 1 0 1.979498 -2.974948 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1957577 0.7159862 0.6140110 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 481.7379302314 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.88D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385076/Gau-66522.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) = -460.240415843 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.18480159D+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=1950503754. 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= 2.01D+02 9.33D+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= 5.82D+01 1.23D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 5.82D-01 9.23D-02. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 3.84D-03 1.01D-02. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 1.16D-05 3.90D-04. 48 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 1.71D-08 1.44D-05. 17 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 2.21D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 3.80D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 338 with 54 vectors. Isotropic polarizability for W= 0.000000 106.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17827 -19.11561 -10.25915 -10.25641 -10.24155 Alpha occ. eigenvalues -- -10.19775 -10.19475 -10.19189 -10.18779 -10.18684 Alpha occ. eigenvalues -- -1.09304 -1.04507 -0.87866 -0.78748 -0.77435 Alpha occ. eigenvalues -- -0.72651 -0.65191 -0.62888 -0.58364 -0.55555 Alpha occ. eigenvalues -- -0.51888 -0.49213 -0.49072 -0.46832 -0.44989 Alpha occ. eigenvalues -- -0.44590 -0.42844 -0.41542 -0.40598 -0.38996 Alpha occ. eigenvalues -- -0.38266 -0.34989 -0.33969 -0.27919 -0.26084 Alpha occ. eigenvalues -- -0.24679 Alpha virt. eigenvalues -- -0.06758 -0.03128 -0.00638 0.00824 0.01704 Alpha virt. eigenvalues -- 0.02086 0.02508 0.03347 0.03929 0.04651 Alpha virt. eigenvalues -- 0.05755 0.06274 0.06396 0.08037 0.08193 Alpha virt. eigenvalues -- 0.09276 0.09400 0.10651 0.11723 0.12433 Alpha virt. eigenvalues -- 0.13181 0.13475 0.13691 0.14111 0.14501 Alpha virt. eigenvalues -- 0.15010 0.16035 0.16481 0.17344 0.17428 Alpha virt. eigenvalues -- 0.18361 0.18938 0.19860 0.20195 0.20582 Alpha virt. eigenvalues -- 0.20759 0.21657 0.21826 0.22236 0.23292 Alpha virt. eigenvalues -- 0.24294 0.24876 0.26445 0.26493 0.27172 Alpha virt. eigenvalues -- 0.27623 0.28091 0.28381 0.29514 0.30608 Alpha virt. eigenvalues -- 0.31897 0.32214 0.33260 0.33681 0.34687 Alpha virt. eigenvalues -- 0.35406 0.37733 0.39893 0.40952 0.40987 Alpha virt. eigenvalues -- 0.45693 0.46459 0.47734 0.48306 0.49723 Alpha virt. eigenvalues -- 0.50572 0.50947 0.50983 0.51505 0.52675 Alpha virt. eigenvalues -- 0.53431 0.55273 0.56233 0.56893 0.58140 Alpha virt. eigenvalues -- 0.58460 0.59326 0.59636 0.61401 0.63012 Alpha virt. eigenvalues -- 0.63410 0.64880 0.65110 0.66937 0.67917 Alpha virt. eigenvalues -- 0.68461 0.69023 0.69862 0.71461 0.72812 Alpha virt. eigenvalues -- 0.74174 0.74698 0.75518 0.76430 0.78096 Alpha virt. eigenvalues -- 0.80332 0.80942 0.81167 0.81934 0.82818 Alpha virt. eigenvalues -- 0.84448 0.85525 0.86702 0.87509 0.89547 Alpha virt. eigenvalues -- 0.90882 0.93457 0.95661 0.96678 0.99652 Alpha virt. eigenvalues -- 1.01006 1.01736 1.04817 1.06940 1.07638 Alpha virt. eigenvalues -- 1.08956 1.11983 1.12734 1.13960 1.15376 Alpha virt. eigenvalues -- 1.16104 1.18146 1.20259 1.20490 1.21761 Alpha virt. eigenvalues -- 1.23158 1.24646 1.27377 1.31003 1.32592 Alpha virt. eigenvalues -- 1.32670 1.33290 1.34082 1.36754 1.38561 Alpha virt. eigenvalues -- 1.40929 1.41988 1.45102 1.45961 1.49352 Alpha virt. eigenvalues -- 1.51315 1.55239 1.56076 1.57949 1.61318 Alpha virt. eigenvalues -- 1.64523 1.64701 1.65999 1.70474 1.72107 Alpha virt. eigenvalues -- 1.74554 1.76663 1.78362 1.78932 1.81666 Alpha virt. eigenvalues -- 1.84518 1.85522 1.89887 1.90585 1.93806 Alpha virt. eigenvalues -- 1.96231 1.99177 2.07663 2.09376 2.14633 Alpha virt. eigenvalues -- 2.15995 2.18201 2.20342 2.22654 2.27057 Alpha virt. eigenvalues -- 2.30816 2.33604 2.35944 2.37616 2.39405 Alpha virt. eigenvalues -- 2.47304 2.49643 2.54916 2.59290 2.60987 Alpha virt. eigenvalues -- 2.62516 2.63567 2.64962 2.69770 2.72872 Alpha virt. eigenvalues -- 2.73690 2.74285 2.75583 2.78283 2.80241 Alpha virt. eigenvalues -- 2.83179 2.86480 2.87073 2.88759 2.90999 Alpha virt. eigenvalues -- 2.95933 3.02434 3.06377 3.06490 3.09513 Alpha virt. eigenvalues -- 3.09983 3.10213 3.12461 3.15682 3.16502 Alpha virt. eigenvalues -- 3.21902 3.24541 3.25491 3.29062 3.31210 Alpha virt. eigenvalues -- 3.31981 3.32772 3.32779 3.35384 3.37566 Alpha virt. eigenvalues -- 3.38403 3.39442 3.41775 3.45831 3.46769 Alpha virt. eigenvalues -- 3.47034 3.50234 3.54607 3.54895 3.57075 Alpha virt. eigenvalues -- 3.58762 3.59388 3.60133 3.60751 3.62534 Alpha virt. eigenvalues -- 3.65640 3.68057 3.73095 3.74019 3.76294 Alpha virt. eigenvalues -- 3.79171 3.82131 3.85869 3.91039 3.93385 Alpha virt. eigenvalues -- 3.94379 3.96504 3.98674 4.02751 4.06053 Alpha virt. eigenvalues -- 4.10659 4.12765 4.15477 4.18358 4.25500 Alpha virt. eigenvalues -- 4.45664 4.54145 4.67333 4.79984 4.89981 Alpha virt. eigenvalues -- 5.01685 5.04565 5.23569 5.27243 5.48623 Alpha virt. eigenvalues -- 5.89167 6.05120 6.79823 6.86746 6.96362 Alpha virt. eigenvalues -- 7.01561 7.02331 7.06212 7.22345 7.25548 Alpha virt. eigenvalues -- 7.43307 7.50108 23.71343 23.95824 23.97973 Alpha virt. eigenvalues -- 24.02939 24.06800 24.12383 24.16817 24.17849 Alpha virt. eigenvalues -- 50.00088 50.03146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865394 0.208861 -0.051907 -0.133583 -0.090027 -0.018411 2 O 0.208861 8.406372 0.491540 0.131398 0.035636 -0.047900 3 C -0.051907 0.491540 6.411152 0.044516 -0.145379 -0.871520 4 C -0.133583 0.131398 0.044516 9.236634 -3.102464 -0.055996 5 C -0.090027 0.035636 -0.145379 -3.102464 10.529043 0.608377 6 C -0.018411 -0.047900 -0.871520 -0.055996 0.608377 6.353707 7 C 0.048845 0.039080 0.510693 0.072116 -0.960239 -0.507501 8 C 0.089530 -0.707371 -0.324566 -1.015250 -0.540808 0.220378 9 H -0.000542 0.006415 -0.045297 0.048960 -0.026399 0.008544 10 H 0.000070 -0.000590 0.021812 0.000260 -0.004269 -0.092462 11 C -0.003715 -0.005000 -0.076466 -0.014582 0.219571 -0.184702 12 O 0.000269 -0.000023 -0.008132 0.131893 -0.289613 0.061088 13 H 0.000077 -0.000013 0.011995 0.011763 -0.094535 -0.224822 14 H 0.001067 -0.000269 0.007750 -0.057698 0.368859 0.007319 15 H -0.002123 -0.008073 -0.142650 0.468710 -0.028475 0.049451 16 H 0.406440 -0.051885 0.023347 -0.011485 -0.004478 0.000225 17 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 18 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 7 8 9 10 11 12 1 C 0.048845 0.089530 -0.000542 0.000070 -0.003715 0.000269 2 O 0.039080 -0.707371 0.006415 -0.000590 -0.005000 -0.000023 3 C 0.510693 -0.324566 -0.045297 0.021812 -0.076466 -0.008132 4 C 0.072116 -1.015250 0.048960 0.000260 -0.014582 0.131893 5 C -0.960239 -0.540808 -0.026399 -0.004269 0.219571 -0.289613 6 C -0.507501 0.220378 0.008544 -0.092462 -0.184702 0.061088 7 C 7.694868 -0.711473 -0.085177 0.405262 -0.216965 0.028463 8 C -0.711473 8.511043 0.440657 -0.001492 0.080451 0.021004 9 H -0.085177 0.440657 0.560994 -0.006207 0.002156 -0.000018 10 H 0.405262 -0.001492 -0.006207 0.575435 -0.000753 0.000336 11 C -0.216965 0.080451 0.002156 -0.000753 5.322907 0.380469 12 O 0.028463 0.021004 -0.000018 0.000336 0.380469 8.148448 13 H 0.155262 0.059066 0.000044 0.008896 0.404560 -0.068844 14 H 0.060864 -0.023931 0.000097 -0.000399 -0.025536 0.007476 15 H -0.010855 0.009642 -0.000355 0.000106 0.004275 0.000137 16 H 0.000215 0.007799 -0.000058 -0.000000 0.000020 0.000000 17 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 18 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 13 14 15 16 17 18 1 C 0.000077 0.001067 -0.002123 0.406440 0.412641 0.412641 2 O -0.000013 -0.000269 -0.008073 -0.051885 -0.030558 -0.030558 3 C 0.011995 0.007750 -0.142650 0.023347 -0.042300 -0.042300 4 C 0.011763 -0.057698 0.468710 -0.011485 0.018313 0.018313 5 C -0.094535 0.368859 -0.028475 -0.004478 0.019991 0.019991 6 C -0.224822 0.007319 0.049451 0.000225 -0.000150 -0.000150 7 C 0.155262 0.060864 -0.010855 0.000215 -0.001757 -0.001757 8 C 0.059066 -0.023931 0.009642 0.007799 -0.001301 -0.001301 9 H 0.000044 0.000097 -0.000355 -0.000058 0.000101 0.000101 10 H 0.008896 -0.000399 0.000106 -0.000000 -0.000001 -0.000001 11 C 0.404560 -0.025536 0.004275 0.000020 -0.000053 -0.000053 12 O -0.068844 0.007476 0.000137 0.000000 0.000001 0.000001 13 H 0.659234 0.000390 0.000035 0.000000 0.000000 0.000000 14 H 0.000390 0.538579 -0.005779 -0.000001 0.000039 0.000039 15 H 0.000035 -0.005779 0.576556 0.000285 -0.001302 -0.001302 16 H 0.000000 -0.000001 0.000285 0.541667 -0.026992 -0.026992 17 H 0.000000 0.000039 -0.001302 -0.026992 0.563447 -0.048558 18 H 0.000000 0.000039 -0.001302 -0.026992 -0.048558 0.563447 Mulliken charges: 1 1 C -0.145527 2 O -0.437061 3 C 0.227712 4 C 0.208184 5 C -0.514782 6 C 0.694527 7 C -0.519943 8 C -0.112077 9 H 0.095985 10 H 0.093999 11 C 0.113417 12 O -0.412956 13 H 0.076894 14 H 0.121136 15 H 0.091719 16 H 0.141893 17 H 0.138440 18 H 0.138440 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273247 2 O -0.437061 3 C 0.227712 4 C 0.299902 5 C -0.393647 6 C 0.694527 7 C -0.425944 8 C -0.016092 11 C 0.190311 12 O -0.412956 APT charges: 1 1 C 0.522139 2 O -0.971331 3 C 0.753895 4 C -0.253571 5 C 0.149404 6 C -0.497044 7 C 0.157737 8 C -0.236763 9 H 0.057505 10 H 0.043980 11 C 1.062507 12 O -0.792943 13 H -0.068360 14 H 0.070211 15 H 0.051264 16 H 0.004731 17 H -0.026680 18 H -0.026680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473509 2 O -0.971331 3 C 0.753895 4 C -0.202307 5 C 0.219615 6 C -0.497044 7 C 0.201718 8 C -0.179258 11 C 0.994148 12 O -0.792943 Electronic spatial extent (au): = 1758.5318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8626 Y= -1.8844 Z= -0.0000 Tot= 4.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4152 YY= -46.6234 ZZ= -60.8896 XY= 0.3020 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4391 YY= 13.3527 ZZ= -0.9136 XY= 0.3020 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.4595 YYY= -11.6100 ZZZ= -0.0000 XYY= 17.5529 XXY= -31.0143 XXZ= -0.0000 XZZ= -0.6011 YZZ= -2.5991 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1604.0072 YYYY= -779.7354 ZZZZ= -73.6314 XXXY= 391.2354 XXXZ= -0.0000 YYYX= 282.6643 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -337.2687 XXZZ= -240.3696 YYZZ= -159.6279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 107.5472 N-N= 4.817379302314D+02 E-N=-2.037154869641D+03 KE= 4.584167851659D+02 Symmetry A' KE= 4.415172985834D+02 Symmetry A" KE= 1.689948658243D+01 Exact polarizability: 140.003 -25.496 121.208 0.000 -0.000 59.595 Approx polarizability: 226.430 -23.859 183.760 0.000 0.000 92.713 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 --- -4.6321 -0.0002 0.0003 0.0005 1.7261 3.4854 Low frequencies --- 77.6246 112.1278 172.6668 Diagonal vibrational polarizability: 18.9857540 14.6706345 32.3021567 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 -- 77.6242 112.1278 172.6668 Red. masses -- 3.8781 4.6053 5.4838 Frc consts -- 0.0138 0.0341 0.0963 IR Inten -- 0.0883 11.5254 7.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.28 -0.00 -0.00 -0.17 0.29 0.06 -0.00 2 8 -0.00 -0.00 -0.02 0.00 0.00 0.30 0.04 0.05 -0.00 3 6 -0.00 -0.00 -0.10 0.00 0.00 0.10 -0.03 -0.08 0.00 4 6 -0.00 -0.00 -0.24 0.00 0.00 -0.01 -0.02 -0.12 0.00 5 6 -0.00 0.00 -0.22 0.00 0.00 -0.11 -0.06 -0.14 -0.00 6 6 -0.00 0.00 -0.07 0.00 0.00 -0.17 -0.09 -0.13 -0.00 7 6 -0.00 0.00 -0.01 0.00 0.00 -0.15 -0.09 -0.12 0.00 8 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.08 -0.08 0.00 9 1 -0.00 -0.00 0.06 0.00 0.00 0.07 -0.10 -0.05 0.00 10 1 -0.00 0.00 0.09 0.00 0.00 -0.22 -0.12 -0.12 0.00 11 6 -0.00 0.00 0.09 -0.00 -0.00 -0.11 0.03 0.07 -0.00 12 8 -0.00 0.00 0.20 0.00 -0.00 0.26 -0.08 0.37 0.00 13 1 0.00 0.00 0.14 -0.00 -0.00 -0.38 0.30 0.04 -0.00 14 1 -0.00 0.00 -0.29 0.00 0.00 -0.13 -0.03 -0.19 -0.00 15 1 -0.00 -0.00 -0.35 0.00 0.00 0.03 0.02 -0.12 0.00 16 1 0.00 0.00 0.49 -0.00 -0.00 -0.13 0.35 0.25 -0.00 17 1 -0.14 0.19 0.29 -0.11 -0.31 -0.37 0.37 -0.03 0.00 18 1 0.14 -0.19 0.29 0.11 0.31 -0.37 0.37 -0.03 -0.00 4 5 6 A" A" A' Frequencies -- 191.1246 233.7885 281.4977 Red. masses -- 2.5106 1.1801 3.5067 Frc consts -- 0.0540 0.0380 0.1637 IR Inten -- 1.9596 0.3937 1.4098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.26 -0.01 -0.00 2 8 0.00 0.00 0.15 0.00 0.00 -0.05 -0.09 -0.03 0.00 3 6 0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.12 -0.09 -0.00 4 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.16 -0.00 -0.00 5 6 -0.00 -0.00 0.01 0.00 -0.00 0.06 -0.08 0.14 0.00 6 6 -0.00 -0.00 0.05 -0.00 -0.00 0.04 0.03 0.14 0.00 7 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.03 0.08 0.05 0.00 8 6 -0.00 -0.00 -0.17 -0.00 0.00 0.02 -0.02 -0.09 -0.00 9 1 -0.00 0.00 -0.26 -0.00 0.00 0.02 0.04 -0.21 -0.00 10 1 -0.00 -0.00 -0.10 -0.00 -0.00 0.01 0.20 0.05 -0.00 11 6 0.00 0.00 0.21 0.00 -0.00 -0.07 -0.02 0.05 -0.00 12 8 -0.00 0.00 -0.11 -0.00 0.00 0.02 0.06 -0.13 0.00 13 1 0.00 -0.00 0.66 0.00 -0.00 -0.26 -0.17 0.08 -0.00 14 1 0.00 -0.00 0.05 0.00 -0.00 0.07 -0.14 0.27 0.00 15 1 0.00 -0.00 -0.01 0.00 -0.00 -0.05 -0.25 -0.00 -0.00 16 1 0.00 0.00 0.27 -0.00 -0.00 0.57 0.34 0.27 0.00 17 1 -0.27 -0.13 -0.23 -0.47 0.01 -0.26 0.37 -0.14 0.00 18 1 0.27 0.13 -0.23 0.47 -0.01 -0.26 0.37 -0.14 -0.00 7 8 9 A" A' A" Frequencies -- 332.2319 371.2130 431.7263 Red. masses -- 3.3228 7.2861 2.9784 Frc consts -- 0.2161 0.5915 0.3271 IR Inten -- 6.3141 0.4709 0.5395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.13 0.28 0.00 0.00 0.00 -0.00 2 8 0.00 -0.00 0.15 -0.16 0.22 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.12 -0.20 0.02 -0.00 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.21 -0.13 -0.14 -0.00 -0.00 -0.00 0.20 5 6 0.00 -0.00 0.11 -0.09 -0.13 -0.00 0.00 0.00 -0.20 6 6 -0.00 -0.00 0.26 0.11 -0.14 0.00 -0.00 0.00 0.03 7 6 -0.00 -0.00 0.08 0.01 -0.04 0.00 0.00 0.00 0.23 8 6 0.00 0.00 -0.14 -0.06 -0.02 -0.00 -0.00 -0.00 -0.22 9 1 -0.00 0.00 -0.21 0.01 -0.16 -0.00 0.00 -0.00 -0.43 10 1 -0.00 -0.00 0.06 -0.10 -0.04 0.00 0.00 -0.00 0.49 11 6 -0.00 -0.00 -0.11 0.31 -0.06 -0.00 -0.00 0.00 -0.05 12 8 -0.00 0.00 0.00 0.32 -0.05 -0.00 -0.00 -0.00 0.02 13 1 0.00 -0.00 -0.64 0.37 -0.07 -0.00 -0.00 0.00 -0.17 14 1 0.00 -0.00 0.12 -0.15 -0.00 -0.00 -0.00 0.00 -0.47 15 1 0.00 0.00 -0.37 -0.05 -0.14 -0.00 -0.00 -0.00 0.38 16 1 -0.00 -0.00 -0.27 -0.14 0.26 -0.00 0.00 -0.00 0.04 17 1 0.21 -0.07 0.09 -0.14 0.27 -0.00 -0.03 -0.02 -0.03 18 1 -0.21 0.07 0.09 -0.14 0.27 0.00 0.03 0.02 -0.03 10 11 12 A' A" A' Frequencies -- 516.6473 520.4608 606.7720 Red. masses -- 3.9951 2.4890 6.8080 Frc consts -- 0.6283 0.3972 1.4768 IR Inten -- 8.0742 14.8483 42.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.18 -0.00 -0.00 0.00 -0.01 0.01 -0.07 0.00 2 8 -0.18 -0.13 -0.00 0.00 0.00 -0.07 0.30 0.00 -0.00 3 6 -0.01 0.17 0.00 0.00 -0.00 0.26 0.13 -0.04 0.00 4 6 0.04 0.13 0.00 -0.00 -0.00 0.01 -0.06 0.14 -0.00 5 6 -0.05 -0.07 -0.00 0.00 0.00 -0.11 -0.19 0.04 -0.00 6 6 -0.02 -0.08 0.00 0.00 0.00 0.20 -0.20 0.04 0.00 7 6 -0.12 0.06 -0.00 0.00 -0.00 -0.10 -0.23 -0.15 0.00 8 6 -0.00 0.22 -0.00 -0.00 -0.00 0.01 -0.17 -0.06 0.00 9 1 -0.07 0.35 -0.00 0.00 -0.00 -0.39 -0.30 0.20 0.00 10 1 -0.34 0.06 -0.00 0.00 -0.00 -0.51 -0.21 -0.15 -0.00 11 6 0.11 -0.04 0.00 -0.00 0.00 0.02 0.07 0.25 0.00 12 8 0.11 -0.01 0.00 -0.00 0.00 -0.01 0.26 -0.11 -0.00 13 1 0.18 -0.04 -0.00 -0.00 0.00 -0.15 -0.05 0.26 -0.00 14 1 -0.02 -0.14 -0.00 0.00 0.00 -0.51 -0.12 -0.09 -0.00 15 1 0.25 0.12 -0.00 -0.00 -0.00 -0.40 -0.18 0.14 -0.00 16 1 0.18 0.15 0.00 -0.00 -0.00 0.01 -0.07 -0.38 -0.00 17 1 0.23 -0.33 0.01 -0.01 0.04 0.00 -0.12 0.09 -0.00 18 1 0.23 -0.33 -0.01 0.01 -0.04 0.00 -0.12 0.09 0.00 13 14 15 A' A" A' Frequencies -- 646.7942 730.5614 778.2686 Red. masses -- 7.0143 3.2410 4.6496 Frc consts -- 1.7289 1.0191 1.6593 IR Inten -- 1.5425 0.4657 8.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.00 -0.00 0.00 -0.00 -0.04 0.11 -0.00 2 8 -0.03 0.03 -0.00 0.00 0.00 -0.03 -0.23 -0.02 0.00 3 6 0.05 0.10 0.00 0.00 -0.00 0.25 0.02 0.00 -0.00 4 6 -0.11 0.28 0.00 0.00 -0.00 -0.13 0.20 -0.01 0.00 5 6 -0.32 -0.04 0.00 0.00 0.00 0.16 0.20 -0.04 0.00 6 6 -0.04 -0.10 -0.00 0.00 0.00 -0.23 -0.11 0.05 -0.00 7 6 0.19 -0.34 0.00 -0.00 -0.00 0.16 -0.03 -0.20 -0.00 8 6 0.39 -0.01 -0.00 -0.00 -0.00 -0.12 0.01 -0.10 -0.00 9 1 0.36 0.05 -0.00 -0.00 -0.00 -0.60 -0.03 -0.02 -0.00 10 1 0.10 -0.34 -0.00 0.00 -0.00 0.20 0.12 -0.20 -0.00 11 6 -0.05 -0.01 0.00 0.00 -0.00 -0.04 -0.09 0.29 -0.00 12 8 -0.07 -0.01 0.00 -0.00 0.00 0.01 0.07 -0.07 0.00 13 1 -0.06 -0.02 0.00 0.00 -0.00 0.23 -0.27 0.31 -0.00 14 1 -0.28 -0.12 -0.00 0.00 0.00 0.26 0.34 -0.32 -0.00 15 1 0.06 0.27 0.00 -0.00 -0.00 -0.53 0.28 -0.01 -0.00 16 1 0.01 0.11 0.00 -0.00 -0.00 -0.01 0.03 0.38 0.00 17 1 0.02 0.07 -0.00 0.00 0.03 0.01 0.09 -0.04 0.00 18 1 0.02 0.07 0.00 -0.00 -0.03 0.01 0.09 -0.04 -0.00 16 17 18 A" A" A' Frequencies -- 824.8291 845.0047 859.3593 Red. masses -- 1.2584 1.6809 5.4090 Frc consts -- 0.5044 0.7072 2.3535 IR Inten -- 1.7211 57.5235 35.5529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.07 -0.00 2 8 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.08 -0.02 0.00 3 6 0.00 -0.00 0.02 0.00 -0.00 0.16 0.05 -0.06 -0.00 4 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.05 0.31 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.15 0.25 0.00 6 6 -0.00 0.00 0.02 -0.00 -0.00 0.05 -0.01 -0.01 -0.00 7 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.08 -0.08 -0.17 -0.00 8 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.12 -0.18 -0.18 0.00 9 1 -0.00 -0.00 -0.45 -0.00 -0.00 0.60 -0.26 -0.03 -0.00 10 1 0.00 -0.00 -0.34 0.00 -0.00 0.55 0.09 -0.18 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.03 0.12 -0.29 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.06 0.00 13 1 0.00 -0.00 -0.03 0.00 -0.00 -0.19 0.37 -0.32 0.00 14 1 0.00 -0.00 0.40 0.00 -0.00 0.28 0.21 0.16 -0.00 15 1 0.00 0.00 0.70 -0.00 0.00 0.40 -0.21 0.33 -0.00 16 1 -0.00 0.00 0.03 -0.00 0.00 0.02 0.02 0.17 0.00 17 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.03 0.02 0.00 18 1 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.00 19 20 21 A" A" A' Frequencies -- 962.6834 980.6036 1023.8308 Red. masses -- 1.3295 1.3517 2.5495 Frc consts -- 0.7259 0.7658 1.5746 IR Inten -- 0.0011 0.1964 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 2 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.08 0.09 0.17 0.00 5 6 -0.00 0.00 -0.07 -0.00 0.00 -0.12 -0.12 -0.14 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 7 6 0.00 0.00 -0.10 -0.00 0.00 0.08 0.07 0.17 -0.00 8 6 -0.00 -0.00 0.09 0.00 0.00 -0.06 -0.11 -0.15 -0.00 9 1 -0.00 0.00 -0.51 0.00 -0.00 0.33 0.07 -0.52 -0.00 10 1 0.00 -0.00 0.60 -0.00 0.00 -0.45 0.37 0.16 0.00 11 6 0.00 -0.00 0.06 0.00 -0.00 0.02 -0.00 0.01 -0.00 12 8 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.30 0.00 -0.00 -0.11 -0.04 0.02 0.00 14 1 -0.00 0.00 0.43 -0.00 0.00 0.69 0.03 -0.44 0.00 15 1 0.00 0.00 -0.29 -0.00 0.00 -0.41 0.45 0.15 -0.00 16 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.00 17 1 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 18 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 22 23 24 A" A' A' Frequencies -- 1028.2123 1050.7355 1134.1250 Red. masses -- 1.7849 7.4778 1.3066 Frc consts -- 1.1118 4.8642 0.9902 IR Inten -- 1.1090 56.2436 7.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.47 0.00 -0.02 0.00 -0.00 2 8 -0.00 0.00 -0.00 0.01 0.43 0.00 -0.00 -0.01 0.00 3 6 -0.00 0.00 0.01 -0.19 0.16 0.00 0.04 0.02 0.00 4 6 -0.00 -0.00 0.02 0.01 0.01 0.00 0.04 -0.05 0.00 5 6 0.00 0.00 -0.05 0.11 0.04 0.00 -0.07 -0.00 0.00 6 6 -0.00 0.00 0.11 0.02 0.00 -0.00 0.05 0.02 0.00 7 6 -0.00 -0.00 -0.05 0.06 -0.18 -0.00 0.04 -0.05 -0.00 8 6 0.00 0.00 0.01 -0.04 -0.04 -0.00 -0.08 0.00 -0.00 9 1 -0.00 0.00 -0.05 0.05 -0.26 0.00 -0.32 0.46 0.00 10 1 -0.00 -0.00 0.23 0.23 -0.20 -0.00 0.45 -0.07 -0.00 11 6 0.00 -0.00 -0.22 -0.01 0.02 0.00 0.00 -0.01 0.00 12 8 0.00 -0.00 0.05 -0.01 -0.00 -0.00 -0.01 0.00 0.00 13 1 0.00 -0.00 0.88 -0.03 0.02 -0.00 -0.04 -0.00 -0.00 14 1 -0.00 0.00 0.31 0.12 0.03 0.00 -0.29 0.40 0.00 15 1 -0.00 -0.00 -0.10 0.18 0.01 0.00 0.42 -0.07 0.00 16 1 0.00 -0.00 -0.00 0.04 -0.28 -0.00 0.00 0.12 0.00 17 1 -0.00 0.00 0.00 -0.01 -0.31 0.03 0.04 -0.05 0.01 18 1 0.00 -0.00 0.00 -0.01 -0.31 -0.03 0.04 -0.05 -0.01 25 26 27 A" A' A' Frequencies -- 1169.8142 1179.2329 1203.7630 Red. masses -- 1.2714 1.2853 1.4184 Frc consts -- 1.0251 1.0531 1.2109 IR Inten -- 0.8897 175.8185 9.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.14 0.00 -0.02 -0.00 -0.14 -0.02 0.00 2 8 0.00 0.00 0.06 -0.02 0.03 0.00 0.05 0.04 -0.00 3 6 -0.00 0.00 0.00 0.04 -0.03 0.00 0.09 -0.01 -0.00 4 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.09 0.05 0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 -0.00 0.05 0.02 -0.00 -0.02 0.03 -0.00 8 6 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.02 -0.03 -0.00 9 1 0.00 -0.00 0.01 -0.16 0.39 0.00 0.06 -0.10 -0.00 10 1 -0.00 0.00 0.00 0.56 0.01 0.00 -0.13 0.03 -0.00 11 6 -0.00 0.00 0.00 0.03 -0.04 0.00 0.01 -0.01 -0.00 12 8 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.11 -0.05 -0.00 0.01 -0.01 -0.00 14 1 -0.00 0.00 -0.00 0.23 -0.50 -0.00 -0.04 0.02 0.00 15 1 0.00 -0.00 0.02 -0.40 -0.01 0.00 -0.19 -0.02 -0.00 16 1 -0.00 0.00 0.29 0.01 0.03 0.00 0.05 0.73 0.00 17 1 0.04 0.64 0.17 -0.01 0.01 0.00 0.27 -0.31 0.09 18 1 -0.04 -0.64 0.17 -0.01 0.01 -0.00 0.27 -0.31 -0.09 28 29 30 A' A' A' Frequencies -- 1234.0713 1287.8198 1332.7148 Red. masses -- 2.5043 4.0470 1.4137 Frc consts -- 2.2471 3.9546 1.4794 IR Inten -- 60.7979 286.9009 4.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.06 -0.12 -0.00 -0.02 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.19 0.16 0.00 0.02 0.02 -0.00 3 6 0.01 0.01 -0.00 0.25 -0.24 0.00 -0.08 -0.11 -0.00 4 6 -0.08 0.10 0.00 0.14 0.01 -0.00 0.00 -0.00 0.00 5 6 0.04 -0.08 -0.00 -0.12 0.01 -0.00 -0.04 0.07 0.00 6 6 0.28 -0.11 -0.00 -0.02 -0.05 0.00 0.02 0.07 -0.00 7 6 0.04 -0.02 -0.00 0.03 0.10 0.00 0.06 -0.01 -0.00 8 6 -0.09 -0.02 -0.00 0.03 -0.02 0.00 0.02 -0.00 -0.00 9 1 -0.32 0.41 0.00 -0.04 0.15 0.00 -0.17 0.36 -0.00 10 1 -0.22 -0.02 -0.00 -0.48 0.13 0.00 -0.51 0.02 -0.00 11 6 -0.05 0.09 -0.00 0.00 0.02 0.00 0.01 -0.03 0.00 12 8 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 13 1 -0.39 0.14 0.00 -0.04 0.03 0.00 -0.09 -0.02 -0.00 14 1 0.12 -0.22 0.00 -0.28 0.30 -0.00 0.23 -0.46 0.00 15 1 -0.54 0.13 -0.00 -0.22 0.02 0.00 0.51 -0.03 -0.00 16 1 0.01 0.04 0.00 0.06 -0.04 -0.00 -0.02 0.03 0.00 17 1 0.00 -0.01 -0.00 -0.23 0.26 -0.01 0.05 -0.04 0.02 18 1 0.00 -0.01 0.00 -0.23 0.26 0.01 0.05 -0.04 -0.02 31 32 33 A' A' A' Frequencies -- 1341.9985 1419.3713 1459.0753 Red. masses -- 6.7037 1.3891 2.5139 Frc consts -- 7.1133 1.6488 3.1532 IR Inten -- 107.8087 1.4529 3.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.00 2 8 -0.09 0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.00 3 6 0.24 0.23 0.00 0.00 -0.01 -0.00 0.06 0.10 0.00 4 6 -0.20 -0.08 -0.00 -0.07 0.03 0.00 0.10 -0.10 -0.00 5 6 0.01 -0.19 -0.00 0.05 -0.04 0.00 -0.13 0.07 -0.00 6 6 0.13 0.40 0.00 0.02 -0.00 -0.00 0.09 0.10 0.00 7 6 -0.21 -0.03 0.00 -0.02 0.04 -0.00 0.10 -0.11 0.00 8 6 0.08 -0.24 0.00 0.04 -0.07 0.00 -0.15 0.09 0.00 9 1 -0.04 0.01 0.00 -0.10 0.22 0.00 0.08 -0.40 0.00 10 1 -0.26 -0.03 0.00 -0.08 0.05 -0.00 -0.27 -0.11 0.00 11 6 0.08 -0.13 -0.00 -0.04 0.08 0.00 0.00 0.02 0.00 12 8 -0.01 0.04 -0.00 -0.05 -0.06 0.00 -0.05 -0.04 -0.00 13 1 -0.39 -0.07 0.00 0.93 -0.03 -0.00 0.54 -0.04 0.00 14 1 0.01 -0.20 -0.00 -0.01 0.08 0.00 0.08 -0.37 -0.00 15 1 0.28 -0.12 0.00 0.16 0.02 -0.00 -0.29 -0.09 0.00 16 1 0.01 -0.21 -0.00 -0.01 -0.03 0.00 0.07 0.17 -0.00 17 1 -0.13 0.15 -0.03 0.01 -0.00 0.01 -0.13 0.10 -0.03 18 1 -0.13 0.15 0.03 0.01 -0.00 -0.01 -0.13 0.10 0.03 34 35 36 A' A" A' Frequencies -- 1476.6909 1495.8926 1503.7536 Red. masses -- 1.1982 1.0457 1.0585 Frc consts -- 1.5394 1.3787 1.4103 IR Inten -- 4.9873 9.7300 38.5655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.00 -0.00 -0.00 -0.06 -0.05 -0.00 0.00 2 8 0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 4 6 -0.05 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 5 6 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 6 6 0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 7 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 8 6 0.00 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 9 1 0.04 -0.04 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.00 10 1 0.11 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 -0.00 0.01 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 -0.01 -0.00 -0.00 13 1 -0.04 0.01 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 14 1 0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 15 1 0.20 0.00 0.00 -0.00 -0.00 -0.02 -0.06 -0.00 0.00 16 1 0.15 0.52 -0.00 -0.00 -0.00 0.72 -0.14 -0.40 -0.00 17 1 -0.09 0.51 0.21 0.40 -0.27 0.07 0.48 0.20 0.36 18 1 -0.09 0.51 -0.21 -0.40 0.27 0.07 0.48 0.20 -0.36 37 38 39 A' A' A' Frequencies -- 1544.3260 1606.9450 1638.1250 Red. masses -- 2.4568 6.5632 5.4259 Frc consts -- 3.4522 9.9855 8.5786 IR Inten -- 53.9752 9.4610 332.7962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 0.03 0.00 2 8 -0.04 0.04 -0.00 -0.04 -0.02 0.00 -0.00 0.00 -0.00 3 6 0.15 -0.10 -0.00 0.20 0.31 0.00 0.14 -0.10 -0.00 4 6 -0.14 -0.02 0.00 -0.17 -0.14 0.00 -0.25 0.10 0.00 5 6 -0.02 0.12 0.00 0.01 0.25 -0.00 0.19 -0.21 0.00 6 6 0.13 -0.09 -0.00 -0.18 -0.30 0.00 -0.17 0.09 -0.00 7 6 -0.13 -0.02 -0.00 0.23 0.11 0.00 0.28 -0.09 -0.00 8 6 -0.02 0.12 -0.00 -0.07 -0.22 0.00 -0.20 0.20 -0.00 9 1 0.23 -0.34 -0.00 -0.26 0.13 0.00 0.06 -0.34 -0.00 10 1 0.45 -0.06 -0.00 -0.36 0.15 0.00 -0.40 -0.07 -0.00 11 6 -0.02 0.03 -0.00 -0.07 0.00 0.00 0.09 0.01 -0.00 12 8 -0.01 -0.01 0.00 0.07 0.02 -0.00 -0.04 -0.02 0.00 13 1 0.02 0.03 -0.00 -0.19 0.02 0.00 -0.11 0.03 -0.00 14 1 0.23 -0.33 0.00 0.26 -0.21 -0.00 -0.10 0.38 0.00 15 1 0.48 -0.06 0.00 0.27 -0.18 0.00 0.35 0.07 0.00 16 1 -0.05 -0.16 -0.00 -0.00 -0.09 -0.00 -0.03 -0.05 -0.00 17 1 0.02 -0.17 -0.07 0.01 0.03 0.01 0.01 -0.10 -0.05 18 1 0.02 -0.17 0.07 0.01 0.03 -0.01 0.01 -0.10 0.05 40 41 42 A' A' A' Frequencies -- 1752.5180 2875.9370 3015.1980 Red. masses -- 9.6945 1.0824 1.0338 Frc consts -- 17.5428 5.2745 5.5373 IR Inten -- 304.5365 125.8778 48.2127 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 0.02 0.04 -0.00 2 8 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.02 0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.05 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.06 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.05 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.02 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.07 0.04 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 11 6 0.65 0.22 -0.00 -0.00 -0.08 0.00 0.00 -0.00 0.00 12 8 -0.42 -0.17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.42 0.28 0.00 0.12 0.99 -0.00 0.00 0.00 -0.00 14 1 0.09 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.30 -0.08 -0.00 17 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.23 0.56 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.29 -0.23 -0.56 43 44 45 A" A' A' Frequencies -- 3076.7203 3137.9684 3158.8557 Red. masses -- 1.1068 1.1003 1.0888 Frc consts -- 6.1730 6.3837 6.4009 IR Inten -- 28.1809 16.4072 6.9103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.09 0.01 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.19 -0.10 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.97 -0.00 11 6 -0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.02 0.00 16 1 -0.00 0.00 -0.02 0.92 -0.23 -0.00 0.00 -0.00 0.00 17 1 -0.33 -0.25 0.57 0.08 0.07 -0.18 -0.00 -0.00 0.00 18 1 0.33 0.25 0.57 0.08 0.07 0.18 -0.00 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 3184.7358 3192.5909 3207.1259 Red. masses -- 1.0890 1.0929 1.0919 Frc consts -- 6.5074 6.5631 6.6172 IR Inten -- 0.2771 3.7399 6.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.00 5 6 -0.07 -0.04 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.00 -0.00 -0.08 -0.04 0.00 -0.00 0.00 0.00 9 1 0.06 0.03 -0.00 0.87 0.44 -0.00 0.00 0.00 0.00 10 1 0.00 0.05 -0.00 0.01 0.21 -0.00 -0.00 -0.01 0.00 11 6 -0.00 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.84 0.44 0.00 -0.06 -0.03 0.00 0.27 0.14 -0.00 15 1 -0.02 -0.31 -0.00 0.00 0.02 0.00 0.05 0.95 0.00 16 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 17 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 18 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 430.134756 2520.636944 2939.265256 X 0.841657 0.540012 0.000000 Y -0.540012 0.841657 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20136 0.03436 0.02947 Rotational constants (GHZ): 4.19576 0.71599 0.61401 Zero-point vibrational energy 372087.3 (Joules/Mol) 88.93099 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.68 161.33 248.43 274.99 336.37 (Kelvin) 405.01 478.01 534.09 621.16 743.34 748.83 873.01 930.59 1051.11 1119.75 1186.75 1215.77 1236.43 1385.09 1410.87 1473.06 1479.37 1511.77 1631.75 1683.10 1696.65 1731.95 1775.55 1852.89 1917.48 1930.84 2042.16 2099.28 2124.63 2152.26 2163.57 2221.94 2312.04 2356.90 2521.48 4137.83 4338.20 4426.71 4514.84 4544.89 4582.12 4593.43 4614.34 Zero-point correction= 0.141721 (Hartree/Particle) Thermal correction to Energy= 0.150616 Thermal correction to Enthalpy= 0.151560 Thermal correction to Gibbs Free Energy= 0.107635 Sum of electronic and zero-point Energies= -460.098695 Sum of electronic and thermal Energies= -460.089800 Sum of electronic and thermal Enthalpies= -460.088856 Sum of electronic and thermal Free Energies= -460.132781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.513 33.161 92.449 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.545 Vibrational 92.735 27.199 22.268 Vibration 1 0.599 1.964 3.950 Vibration 2 0.607 1.939 3.232 Vibration 3 0.626 1.876 2.406 Vibration 4 0.634 1.852 2.217 Vibration 5 0.654 1.789 1.850 Vibration 6 0.681 1.708 1.525 Vibration 7 0.714 1.611 1.249 Vibration 8 0.743 1.531 1.075 Vibration 9 0.793 1.401 0.853 Vibration 10 0.872 1.213 0.618 Vibration 11 0.875 1.205 0.609 Vibration 12 0.965 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.310077D-49 -49.508531 -113.997605 Total V=0 0.476806D+16 15.678342 36.100717 Vib (Bot) 0.777917D-63 -63.109066 -145.313996 Vib (Bot) 1 0.265404D+01 0.423908 0.976084 Vib (Bot) 2 0.182576D+01 0.261443 0.601995 Vib (Bot) 3 0.116611D+01 0.066741 0.153677 Vib (Bot) 4 0.104674D+01 0.019839 0.045682 Vib (Bot) 5 0.841057D+00 -0.075175 -0.173096 Vib (Bot) 6 0.682454D+00 -0.165926 -0.382060 Vib (Bot) 7 0.561623D+00 -0.250555 -0.576925 Vib (Bot) 8 0.490036D+00 -0.309772 -0.713276 Vib (Bot) 9 0.403041D+00 -0.394650 -0.908716 Vib (Bot) 10 0.313384D+00 -0.503923 -1.160325 Vib (Bot) 11 0.310005D+00 -0.508632 -1.171167 Vib (Bot) 12 0.244373D+00 -0.611947 -1.409061 Vib (V=0) 0.119621D+03 2.077806 4.784326 Vib (V=0) 1 0.320073D+01 0.505249 1.163379 Vib (V=0) 2 0.239298D+01 0.378940 0.872541 Vib (V=0) 3 0.176879D+01 0.247676 0.570294 Vib (V=0) 4 0.166003D+01 0.220116 0.506835 Vib (V=0) 5 0.147846D+01 0.169808 0.390998 Vib (V=0) 6 0.134602D+01 0.129050 0.297149 Vib (V=0) 7 0.125194D+01 0.097585 0.224698 Vib (V=0) 8 0.120010D+01 0.079216 0.182402 Vib (V=0) 9 0.114222D+01 0.057749 0.132971 Vib (V=0) 10 0.109009D+01 0.037464 0.086263 Vib (V=0) 11 0.108831D+01 0.036751 0.084622 Vib (V=0) 12 0.105652D+01 0.023879 0.054983 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.639032D+06 5.805522 13.367709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007475 -0.000000000 0.000020564 2 8 -0.000037260 -0.000000000 -0.000062479 3 6 0.000045499 0.000000000 -0.000040265 4 6 -0.000027626 0.000000000 0.000005740 5 6 0.000013798 -0.000000000 0.000095950 6 6 0.000030394 -0.000000000 -0.000108874 7 6 -0.000030706 -0.000000000 0.000018458 8 6 0.000016360 -0.000000000 0.000040491 9 1 0.000002697 -0.000000000 -0.000013296 10 1 0.000017886 -0.000000000 -0.000004532 11 6 -0.000074012 -0.000000000 0.000081097 12 8 0.000023247 -0.000000000 -0.000004754 13 1 0.000016323 -0.000000000 -0.000056003 14 1 -0.000020778 -0.000000000 -0.000013810 15 1 0.000000309 -0.000000000 0.000006505 16 1 0.000009809 -0.000000000 0.000028824 17 1 0.000003293 0.000001564 0.000003191 18 1 0.000003293 -0.000001564 0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108874 RMS 0.000031566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071564 RMS 0.000017438 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 --- 0.00397 0.00675 0.01327 0.01462 0.01730 Eigenvalues --- 0.01766 0.02006 0.02174 0.02351 0.02793 Eigenvalues --- 0.02826 0.03235 0.07595 0.08597 0.08681 Eigenvalues --- 0.10958 0.11113 0.11699 0.12465 0.12910 Eigenvalues --- 0.13938 0.17209 0.18124 0.18312 0.18732 Eigenvalues --- 0.19404 0.19675 0.21725 0.22596 0.27268 Eigenvalues --- 0.29679 0.30812 0.32567 0.32776 0.33255 Eigenvalues --- 0.34253 0.35264 0.35491 0.35960 0.36148 Eigenvalues --- 0.36908 0.38562 0.41499 0.44455 0.45535 Eigenvalues --- 0.49604 0.53128 0.81818 Angle between quadratic step and forces= 26.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015187 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69124 -0.00006 0.00000 -0.00015 -0.00015 2.69109 R2 2.05492 -0.00002 0.00000 -0.00004 -0.00004 2.05488 R3 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R4 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R5 2.56154 0.00002 0.00000 0.00005 0.00005 2.56160 R6 2.64824 -0.00004 0.00000 -0.00014 -0.00014 2.64810 R7 2.64574 0.00002 0.00000 0.00010 0.00010 2.64584 R8 2.61791 0.00000 0.00000 0.00006 0.00006 2.61797 R9 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R10 2.63944 -0.00007 0.00000 -0.00024 -0.00024 2.63920 R11 2.04699 -0.00001 0.00000 -0.00003 -0.00003 2.04696 R12 2.64640 0.00000 0.00000 0.00009 0.00009 2.64649 R13 2.77951 -0.00002 0.00000 -0.00006 -0.00006 2.77945 R14 2.60946 -0.00002 0.00000 -0.00008 -0.00008 2.60938 R15 2.05050 -0.00000 0.00000 -0.00002 -0.00002 2.05048 R16 2.04563 -0.00001 0.00000 -0.00002 -0.00002 2.04561 R17 2.29096 0.00002 0.00000 0.00005 0.00005 2.29101 R18 2.09929 -0.00006 0.00000 -0.00021 -0.00021 2.09908 A1 1.84511 -0.00004 0.00000 -0.00019 -0.00019 1.84492 A2 1.94111 0.00000 0.00000 0.00002 0.00002 1.94113 A3 1.94111 0.00000 0.00000 0.00002 0.00002 1.94113 A4 1.91012 0.00002 0.00000 0.00006 0.00006 1.91019 A5 1.91012 0.00002 0.00000 0.00006 0.00006 1.91019 A6 1.91485 0.00001 0.00000 0.00002 0.00002 1.91486 A7 2.07515 -0.00001 0.00000 -0.00002 -0.00002 2.07514 A8 2.16975 0.00000 0.00000 0.00002 0.00002 2.16977 A9 2.01892 0.00000 0.00000 -0.00003 -0.00003 2.01889 A10 2.09452 -0.00000 0.00000 0.00001 0.00001 2.09453 A11 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A12 2.10959 -0.00000 0.00000 0.00002 0.00002 2.10961 A13 2.08721 -0.00000 0.00000 -0.00002 -0.00002 2.08719 A14 2.11049 0.00001 0.00000 0.00000 0.00000 2.11050 A15 2.10280 -0.00003 0.00000 -0.00023 -0.00023 2.10258 A16 2.06989 0.00002 0.00000 0.00023 0.00023 2.07011 A17 2.07541 0.00001 0.00000 0.00005 0.00005 2.07546 A18 2.11322 0.00003 0.00000 0.00023 0.00023 2.11345 A19 2.09455 -0.00005 0.00000 -0.00027 -0.00027 2.09428 A20 2.10972 -0.00001 0.00000 -0.00003 -0.00003 2.10969 A21 2.08489 -0.00001 0.00000 -0.00016 -0.00016 2.08472 A22 2.08858 0.00002 0.00000 0.00019 0.00019 2.08877 A23 2.08984 -0.00001 0.00000 -0.00003 -0.00003 2.08981 A24 2.07082 -0.00001 0.00000 -0.00010 -0.00010 2.07072 A25 2.12252 0.00001 0.00000 0.00013 0.00013 2.12265 A26 2.18594 -0.00000 0.00000 0.00000 0.00000 2.18594 A27 1.99859 0.00001 0.00000 0.00008 0.00008 1.99867 A28 2.09866 -0.00001 0.00000 -0.00008 -0.00008 2.09858 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06994 -0.00000 0.00000 -0.00002 -0.00002 -1.06996 D3 1.06994 0.00000 0.00000 0.00002 0.00002 1.06996 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-5.243036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4001 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3853 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4004 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4709 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3809 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2123 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1109 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 105.7171 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.2175 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.2175 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4421 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4421 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.7126 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8975 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3173 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6757 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.007 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5412 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.8704 -DE/DX = 0.0 ! ! A13 A(5,4,15) 119.5884 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9224 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.4818 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.5958 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.9123 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0787 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.009 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8779 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4553 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6668 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7392 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.6495 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6113 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.245 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5108 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.2442 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.3031 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.3031 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 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 0.169085D+01 0.429772D+01 0.143357D+02 x -0.153978D+01 -0.391372D+01 -0.130548D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.698627D+00 -0.177573D+01 -0.592321D+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 0.106935D+03 0.158462D+02 0.176313D+02 aniso 0.851914D+02 0.126241D+02 0.140462D+02 xx 0.141413D+03 0.209553D+02 0.233159D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.595950D+02 0.883106D+01 0.982588D+01 zx 0.249309D+02 0.369438D+01 0.411055D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119798D+03 0.177522D+02 0.197520D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.22374973 -0.00000000 -0.23976676 8 -2.62201169 -0.00000000 -1.46087562 6 -2.70756421 -0.00000000 -4.02099032 6 -0.57139322 -0.00000000 -5.58622475 6 -0.87637688 -0.00000000 -8.18630455 6 -3.28324802 -0.00000000 -9.26962825 6 -5.40076959 -0.00000000 -7.68232348 6 -5.12902461 -0.00000000 -5.08704899 1 -6.75000174 -0.00000000 -3.83923195 1 -7.27848747 -0.00000000 -8.50616562 6 -3.61458673 -0.00000000 -12.02931469 8 -1.91451758 -0.00000000 -13.56498225 1 -5.61489841 -0.00000000 -12.66632602 1 0.75471883 -0.00000000 -9.42311320 1 1.30999296 0.00000000 -4.79156258 1 -0.62522399 -0.00000000 1.77555471 1 0.86221532 -1.68946037 -0.72464788 1 0.86221532 1.68946037 -0.72464788 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169085D+01 0.429772D+01 0.143357D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169085D+01 0.429772D+01 0.143357D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106935D+03 0.158462D+02 0.176313D+02 aniso 0.851914D+02 0.126241D+02 0.140462D+02 xx 0.104727D+03 0.155189D+02 0.172672D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.595950D+02 0.883106D+01 0.982588D+01 zx 0.828571D+01 0.122782D+01 0.136613D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.156484D+03 0.231886D+02 0.258008D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\15-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O2\\0,1\C,0.0666205087,0.,0.1602477653\O,0.1306975116 ,0.,1.5829478548\C,1.3456980159,0.,2.1839326571\C,2.5670405881,0.,1.49 67542069\C,3.7533224423,0.,2.2122199403\C,3.7491191229,0.,3.6089426443 \C,2.5212185753,0.,4.282308458\C,1.3299848879,0.,3.5839109354\H,0.3742 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JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 38 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.4 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 16:58:32 2026.