Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556521/Gau-10600.inp" -scrdir="/scratch/webmo-13362/556521/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10601. 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). 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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 29-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Connectivi ty ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 4-formylanisole in ethanol --------------------------------- 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 8 A8 3 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 6 A12 7 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 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. 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) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 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) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,13) 180.0 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 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 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 2.532691 0.000000 5.476750 15 1 0 0.355070 0.000000 4.219500 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 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 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 4.906957 3.717006 13 H 7.526017 6.502879 5.023488 4.231677 2.812210 14 H 6.034013 4.714771 3.454536 2.184034 1.090000 15 H 4.234413 2.742582 2.184034 1.090000 2.184034 16 H 1.090000 2.127933 3.499006 4.660218 5.936279 17 H 1.090000 2.127933 2.870214 4.208648 5.237476 18 H 1.090000 2.127933 2.870214 4.208648 5.237476 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 2.892649 4.316192 4.976402 2.578783 13 H 2.288733 3.544946 4.750285 5.697914 3.849279 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 5.460037 4.036116 3.651571 6.099373 17 H 5.260704 4.266195 2.912384 2.350685 4.762407 18 H 5.260704 4.266195 2.912384 2.350685 4.762407 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 4.033371 2.567982 0.000000 15 H 4.750285 5.863663 4.923800 2.514500 0.000000 16 H 7.788696 8.348149 8.504879 6.839787 4.786889 17 H 6.703767 7.110845 7.523940 6.242951 4.671149 18 H 6.703767 7.110845 7.523940 6.242951 4.671149 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 1.518720 -0.616431 0.000000 5 6 0 1.518720 0.808069 0.000000 6 6 0 0.285067 1.520319 0.000000 7 6 0 -0.948586 0.808069 0.000000 8 6 0 -0.948586 -0.616431 0.000000 9 1 0 -1.892554 -1.161431 0.000000 10 1 0 -1.892554 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 2.462688 1.353069 0.000000 15 1 0 2.462688 -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: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.013971 -3.578681 0.000000 2 O 2 1.7500 1.100 0.285067 -2.828681 0.000000 3 C 3 1.9255 1.100 0.285067 -1.328681 0.000000 4 C 4 1.9255 1.100 1.518720 -0.616431 0.000000 5 C 5 1.9255 1.100 1.518720 0.808069 0.000000 6 C 6 1.9255 1.100 0.285067 1.520319 0.000000 7 C 7 1.9255 1.100 -0.948586 0.808069 0.000000 8 C 8 1.9255 1.100 -0.948586 -0.616431 0.000000 9 H 9 1.4430 1.100 -1.892554 -1.161431 0.000000 10 H 10 1.4430 1.100 -1.892554 1.353069 0.000000 11 C 11 1.9255 1.100 0.285067 3.060319 0.000000 12 O 12 1.7500 1.100 -0.819116 3.697819 0.000000 13 H 13 1.4430 1.100 1.229034 3.605319 0.000000 14 H 14 1.4430 1.100 2.462688 1.353069 0.000000 15 H 15 1.4430 1.100 2.462688 -1.161431 0.000000 16 H 16 1.4430 1.100 -0.814796 -4.650328 0.000000 17 H 17 1.4430 1.100 -1.585543 -3.315357 0.889981 18 H 18 1.4430 1.100 -1.585543 -3.315357 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 5.19D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1147 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1212 342. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -460.077160241 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0115 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18096 -19.15068 -10.28884 -10.27712 -10.24115 Alpha occ. eigenvalues -- -10.21953 -10.21628 -10.21583 -10.21345 -10.21125 Alpha occ. eigenvalues -- -1.01543 -1.01050 -0.85567 -0.76203 -0.75573 Alpha occ. eigenvalues -- -0.69659 -0.64011 -0.61733 -0.57636 -0.52332 Alpha occ. eigenvalues -- -0.49161 -0.46876 -0.45850 -0.45121 -0.43649 Alpha occ. eigenvalues -- -0.43438 -0.41683 -0.39528 -0.39000 -0.36692 Alpha occ. eigenvalues -- -0.36631 -0.32756 -0.31276 -0.26405 -0.26192 Alpha occ. eigenvalues -- -0.23903 Alpha virt. eigenvalues -- -0.06889 -0.02275 0.02752 0.05989 0.10207 Alpha virt. eigenvalues -- 0.11799 0.12852 0.14696 0.15411 0.15850 Alpha virt. eigenvalues -- 0.16511 0.17123 0.18238 0.20029 0.24126 Alpha virt. eigenvalues -- 0.24417 0.30367 0.31199 0.32554 0.33617 Alpha virt. eigenvalues -- 0.47686 0.49197 0.50005 0.50233 0.53159 Alpha virt. eigenvalues -- 0.53411 0.53493 0.55348 0.55629 0.56822 Alpha virt. eigenvalues -- 0.57442 0.58732 0.60113 0.61458 0.63860 Alpha virt. eigenvalues -- 0.64255 0.64990 0.69292 0.73664 0.76322 Alpha virt. eigenvalues -- 0.80516 0.80878 0.81730 0.83849 0.84409 Alpha virt. eigenvalues -- 0.86021 0.86918 0.87380 0.89676 0.93345 Alpha virt. eigenvalues -- 0.94555 0.95253 0.96462 0.97689 1.00523 Alpha virt. eigenvalues -- 1.02593 1.03125 1.06166 1.11089 1.13896 Alpha virt. eigenvalues -- 1.14004 1.18695 1.23356 1.24495 1.31449 Alpha virt. eigenvalues -- 1.31586 1.33374 1.36859 1.40771 1.43416 Alpha virt. eigenvalues -- 1.43656 1.44754 1.48556 1.50986 1.52910 Alpha virt. eigenvalues -- 1.53761 1.66017 1.69500 1.70278 1.73853 Alpha virt. eigenvalues -- 1.74770 1.76975 1.81065 1.85773 1.90386 Alpha virt. eigenvalues -- 1.90434 1.91997 1.94686 1.98758 1.98924 Alpha virt. eigenvalues -- 1.99039 2.01601 2.06536 2.09180 2.09690 Alpha virt. eigenvalues -- 2.13234 2.20358 2.20393 2.25126 2.26000 Alpha virt. eigenvalues -- 2.27791 2.29365 2.30366 2.32373 2.42150 Alpha virt. eigenvalues -- 2.43018 2.50852 2.51338 2.57247 2.59871 Alpha virt. eigenvalues -- 2.61653 2.68796 2.71499 2.76253 2.83483 Alpha virt. eigenvalues -- 2.89418 2.92086 2.93859 3.08007 3.32255 Alpha virt. eigenvalues -- 3.82538 4.01167 4.02571 4.08369 4.09154 Alpha virt. eigenvalues -- 4.21027 4.27933 4.30830 4.42050 4.69446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912011 0.217869 -0.025663 0.001867 -0.000072 0.000001 2 O 0.217869 8.279436 0.243282 -0.039323 0.002203 -0.000030 3 C -0.025663 0.243282 4.581738 0.516653 -0.018921 -0.028725 4 C 0.001867 -0.039323 0.516653 4.993004 0.500440 -0.023426 5 C -0.000072 0.002203 -0.018921 0.500440 5.009088 0.476044 6 C 0.000001 -0.000030 -0.028725 -0.023426 0.476044 4.984356 7 C 0.000202 0.003321 -0.006763 -0.032916 -0.055214 0.488495 8 C -0.003736 -0.043471 0.453866 -0.052694 -0.035634 -0.026189 9 H 0.005390 -0.008240 -0.042182 0.004120 0.000428 0.003129 10 H -0.000001 -0.000028 0.002673 0.000212 0.005325 -0.039734 11 C 0.000000 0.000000 0.000040 0.003397 -0.030720 0.302908 12 O 0.000000 -0.000000 -0.000010 -0.000058 0.002659 -0.074602 13 H 0.000000 -0.000000 -0.000024 -0.000068 0.001239 -0.086598 14 H 0.000001 -0.000025 0.002995 -0.036268 0.360878 -0.040115 15 H -0.000113 -0.000049 -0.037148 0.352697 -0.036735 0.003288 16 H 0.381963 -0.023636 0.002204 -0.000040 0.000001 0.000000 17 H 0.367017 -0.030654 -0.003934 0.000037 -0.000001 -0.000001 18 H 0.367017 -0.030654 -0.003934 0.000037 -0.000001 -0.000001 7 8 9 10 11 12 1 C 0.000202 -0.003736 0.005390 -0.000001 0.000000 0.000000 2 O 0.003321 -0.043471 -0.008240 -0.000028 0.000000 -0.000000 3 C -0.006763 0.453866 -0.042182 0.002673 0.000040 -0.000010 4 C -0.032916 -0.052694 0.004120 0.000212 0.003397 -0.000058 5 C -0.055214 -0.035634 0.000428 0.005325 -0.030720 0.002659 6 C 0.488495 -0.026189 0.003129 -0.039734 0.302908 -0.074602 7 C 5.031565 0.448692 -0.038038 0.352534 -0.033447 0.002870 8 C 0.448692 5.108860 0.361584 -0.033933 0.005391 0.000807 9 H -0.038038 0.361584 0.542757 -0.003710 -0.000090 0.000002 10 H 0.352534 -0.033933 -0.003710 0.538359 -0.007760 0.013873 11 C -0.033447 0.005391 -0.000090 -0.007760 4.730933 0.494179 12 O 0.002870 0.000807 0.000002 0.013873 0.494179 8.085858 13 H 0.005939 0.000018 0.000001 0.000429 0.348513 -0.049382 14 H 0.004764 0.000218 0.000010 -0.000118 -0.004823 0.000049 15 H -0.000019 0.005953 -0.000106 0.000011 -0.000073 0.000000 16 H 0.000001 0.000183 -0.000122 -0.000000 -0.000000 0.000000 17 H -0.000107 0.002169 0.002298 0.000001 -0.000000 0.000000 18 H -0.000107 0.002169 0.002298 0.000001 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000001 -0.000113 0.381963 0.367017 0.367017 2 O -0.000000 -0.000025 -0.000049 -0.023636 -0.030654 -0.030654 3 C -0.000024 0.002995 -0.037148 0.002204 -0.003934 -0.003934 4 C -0.000068 -0.036268 0.352697 -0.000040 0.000037 0.000037 5 C 0.001239 0.360878 -0.036735 0.000001 -0.000001 -0.000001 6 C -0.086598 -0.040115 0.003288 0.000000 -0.000001 -0.000001 7 C 0.005939 0.004764 -0.000019 0.000001 -0.000107 -0.000107 8 C 0.000018 0.000218 0.005953 0.000183 0.002169 0.002169 9 H 0.000001 0.000010 -0.000106 -0.000122 0.002298 0.002298 10 H 0.000429 -0.000118 0.000011 -0.000000 0.000001 0.000001 11 C 0.348513 -0.004823 -0.000073 -0.000000 -0.000000 -0.000000 12 O -0.049382 0.000049 0.000000 0.000000 0.000000 0.000000 13 H 0.613367 0.005172 0.000004 0.000000 -0.000000 -0.000000 14 H 0.005172 0.536570 -0.004345 -0.000000 -0.000000 -0.000000 15 H 0.000004 -0.004345 0.549038 -0.000011 0.000016 0.000016 16 H 0.000000 -0.000000 -0.000011 0.509812 -0.030716 -0.030716 17 H -0.000000 -0.000000 0.000016 -0.030716 0.560439 -0.041903 18 H -0.000000 -0.000000 0.000016 -0.030716 -0.041903 0.560439 Mulliken charges: 1 1 C -0.223752 2 O -0.570001 3 C 0.363852 4 C -0.187670 5 C -0.181008 6 C 0.061201 7 C -0.171771 8 C -0.194253 9 H 0.170472 10 H 0.171866 11 C 0.191551 12 O -0.476246 13 H 0.161390 14 H 0.175037 15 H 0.167576 16 H 0.191077 17 H 0.175340 18 H 0.175340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318005 2 O -0.570001 3 C 0.363852 4 C -0.020094 5 C -0.005971 6 C 0.061201 7 C 0.000095 8 C -0.023782 11 C 0.352942 12 O -0.476246 Electronic spatial extent (au): = 1865.9510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7583 Y= -3.5743 Z= 0.0000 Tot= 3.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2053 YY= -63.1362 ZZ= -59.8360 XY= 16.1255 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5205 YY= -5.4103 ZZ= -2.1102 XY= 16.1255 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5497 YYY= -90.3042 ZZZ= 0.0000 XYY= 9.5961 XXY= -6.5798 XXZ= 0.0000 XZZ= -2.9358 YZZ= -0.0758 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.5173 YYYY= -1945.5318 ZZZZ= -64.3639 XXXY= -31.9490 XXXZ= -0.0000 YYYX= 167.4450 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7389 XXZZ= -85.1506 YYZZ= -323.7380 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -13.7573 N-N= 4.659014656764D+02 E-N=-2.002706263564D+03 KE= 4.548299916831D+02 Symmetry A' KE= 4.381520680743D+02 Symmetry A" KE= 1.667792360877D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.018912348 0.000000000 0.031692801 2 8 0.039891126 0.000000000 0.017561006 3 6 -0.024719209 0.000000000 -0.037341486 4 6 0.007842482 -0.000000000 -0.005630881 5 6 -0.006795629 -0.000000000 -0.026769648 6 6 0.013126686 -0.000000000 0.015741554 7 6 -0.024342789 0.000000000 0.003496814 8 6 0.007144383 0.000000000 0.018600964 9 1 0.001411007 -0.000000000 0.004915947 10 1 -0.002874356 0.000000000 0.003064167 11 6 0.031651413 -0.000000000 -0.073144888 12 8 -0.055964896 0.000000000 0.039591062 13 1 -0.004521160 0.000000000 0.006735976 14 1 -0.001293944 0.000000000 -0.002923643 15 1 0.002336834 -0.000000000 -0.002688833 16 1 -0.003033578 -0.000000000 0.010129748 17 1 0.000614642 0.002547907 -0.001515330 18 1 0.000614642 -0.002547907 -0.001515330 ------------------------------------------------------------------- Cartesian Forces: Max 0.073144888 RMS 0.018688165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077538584 RMS 0.015798328 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=-4.71042669D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.09538385 RMS(Int)= 0.00090864 Iteration 2 RMS(Cart)= 0.00122930 RMS(Int)= 0.00009169 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00009168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009168 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03879 0.00000 -0.08901 -0.08901 2.74558 R2 2.05980 -0.00052 0.00000 -0.00111 -0.00111 2.05869 R3 2.05980 0.00287 0.00000 0.00619 0.00619 2.06599 R4 2.05980 0.00287 0.00000 0.00619 0.00619 2.06599 R5 2.83459 -0.07754 0.00000 -0.17790 -0.17790 2.65669 R6 2.69191 -0.02803 0.00000 -0.05145 -0.05143 2.64049 R7 2.69191 -0.02068 0.00000 -0.03789 -0.03787 2.65405 R8 2.69191 -0.03046 0.00000 -0.05584 -0.05584 2.63607 R9 2.05980 -0.00337 0.00000 -0.00725 -0.00725 2.05255 R10 2.69191 -0.01859 0.00000 -0.03396 -0.03399 2.65793 R11 2.05980 -0.00292 0.00000 -0.00629 -0.00629 2.05351 R12 2.69191 -0.02106 0.00000 -0.03838 -0.03840 2.65351 R13 2.91018 -0.03838 0.00000 -0.09828 -0.09828 2.81189 R14 2.69191 -0.03082 0.00000 -0.05631 -0.05631 2.63561 R15 2.05980 -0.00402 0.00000 -0.00866 -0.00866 2.05114 R16 2.05980 -0.00492 0.00000 -0.01058 -0.01058 2.04922 R17 2.40940 -0.06826 0.00000 -0.07320 -0.07320 2.33620 R18 2.05980 0.00674 0.00000 0.01450 0.01450 2.07430 A1 1.91063 -0.01772 0.00000 -0.07658 -0.07675 1.83388 A2 1.91063 0.00403 0.00000 0.01844 0.01811 1.92874 A3 1.91063 0.00403 0.00000 0.01844 0.01811 1.92874 A4 1.91063 0.00404 0.00000 0.01281 0.01263 1.92327 A5 1.91063 0.00404 0.00000 0.01281 0.01263 1.92327 A6 1.91063 0.00159 0.00000 0.01408 0.01360 1.92423 A7 2.09440 -0.02464 0.00000 -0.07056 -0.07056 2.02384 A8 2.09440 -0.02073 0.00000 -0.05942 -0.05944 2.03495 A9 2.09440 0.01219 0.00000 0.03488 0.03485 2.12925 A10 2.09440 0.00854 0.00000 0.02454 0.02459 2.11899 A11 2.09440 -0.00571 0.00000 -0.01817 -0.01815 2.07625 A12 2.09440 0.00166 0.00000 0.00418 0.00417 2.09856 A13 2.09440 0.00405 0.00000 0.01399 0.01398 2.10838 A14 2.09440 0.00190 0.00000 0.00644 0.00641 2.10081 A15 2.09440 -0.00228 0.00000 -0.00870 -0.00868 2.08571 A16 2.09440 0.00038 0.00000 0.00225 0.00227 2.09666 A17 2.09440 -0.00003 0.00000 0.00067 0.00062 2.09502 A18 2.09440 0.00058 0.00000 0.00129 0.00132 2.09571 A19 2.09440 -0.00055 0.00000 -0.00196 -0.00194 2.09246 A20 2.09440 -0.00050 0.00000 -0.00066 -0.00068 2.09371 A21 2.09440 -0.00100 0.00000 -0.00482 -0.00481 2.08959 A22 2.09440 0.00150 0.00000 0.00548 0.00549 2.09988 A23 2.09440 -0.00420 0.00000 -0.01283 -0.01280 2.08160 A24 2.09440 0.00355 0.00000 0.01238 0.01237 2.10676 A25 2.09440 0.00065 0.00000 0.00044 0.00043 2.09482 A26 2.09440 0.01323 0.00000 0.04215 0.04215 2.13654 A27 2.09440 -0.01127 0.00000 -0.04020 -0.04020 2.05419 A28 2.09440 -0.00196 0.00000 -0.00194 -0.00194 2.09245 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00344 0.00000 -0.01991 -0.02014 -1.06734 D3 1.04720 0.00344 0.00000 0.01991 0.02014 1.06734 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.077539 0.000450 NO RMS Force 0.015798 0.000300 NO Maximum Displacement 0.336017 0.001800 NO RMS Displacement 0.095345 0.001200 NO Predicted change in Energy=-2.516829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108322 0.000000 0.125187 2 8 0 0.070351 0.000000 1.577591 3 6 0 1.317873 0.000000 2.225763 4 6 0 1.296883 0.000000 3.622891 5 6 0 2.507120 0.000000 4.316586 6 6 0 3.727503 0.000000 3.617337 7 6 0 3.732991 0.000000 2.213170 8 6 0 2.527398 0.000000 1.511924 9 1 0 2.530432 0.000000 0.427529 10 1 0 4.677684 0.000000 1.678672 11 6 0 5.014671 0.000000 4.363872 12 8 0 6.111529 0.000000 3.793561 13 1 0 4.968391 0.000000 5.460570 14 1 0 2.501084 0.000000 5.403239 15 1 0 0.350399 0.000000 4.155728 16 1 0 -0.935842 0.000000 -0.185521 17 1 0 0.612189 0.896927 -0.244800 18 1 0 0.612189 -0.896927 -0.244800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452900 0.000000 3 C 2.423929 1.405858 0.000000 4 C 3.694131 2.384875 1.397285 0.000000 5 C 4.829291 3.666051 2.405379 1.394950 0.000000 6 C 5.029273 4.187520 2.782588 2.430626 1.406515 7 C 4.183049 3.717377 2.415151 2.814593 2.434568 8 C 2.788363 2.457924 1.404462 2.443429 2.804735 9 H 2.440907 2.715629 2.168857 3.425197 3.889127 10 H 4.826219 4.608442 3.404062 3.899974 3.416130 11 C 6.483727 5.675356 4.270577 3.790910 2.507998 12 O 7.035301 6.434777 5.043523 4.817670 3.642159 13 H 7.217103 6.250465 4.877525 4.105731 2.714139 14 H 5.795096 4.532553 3.390625 2.149357 1.086669 15 H 4.037804 2.593302 2.158882 1.086163 2.162711 16 H 1.089412 2.030022 3.300534 4.414642 5.667712 17 H 1.093275 2.102184 2.721424 4.028935 5.020108 18 H 1.093275 2.102184 2.721424 4.028935 5.020108 6 7 8 9 10 6 C 0.000000 7 C 1.404177 0.000000 8 C 2.423430 1.394705 0.000000 9 H 3.407030 2.152826 1.084399 0.000000 10 H 2.158996 1.085419 2.156742 2.485166 0.000000 11 C 1.487991 2.503642 3.784195 4.654701 2.706263 12 O 2.390530 2.855710 4.248748 4.914715 2.555126 13 H 2.222005 3.474452 4.642224 5.592418 3.793054 14 H 2.166460 3.419668 3.891403 4.975796 4.313929 15 H 3.419751 3.900700 3.424766 4.318797 4.986101 16 H 6.017351 5.248974 3.856858 3.520069 5.914972 17 H 5.042397 4.072530 2.749288 2.221747 4.586118 18 H 5.042397 4.072530 2.749288 2.221747 4.586118 11 12 13 14 15 11 C 0.000000 12 O 1.236265 0.000000 13 H 1.097674 2.021307 0.000000 14 H 2.720001 3.953021 2.467973 0.000000 15 H 4.668915 5.772503 4.798798 2.486308 0.000000 16 H 7.490366 8.093117 8.169351 6.560998 4.527787 17 H 6.436318 6.881539 7.234101 6.022686 4.498629 18 H 6.436318 6.881539 7.234101 6.022686 4.498629 16 17 18 16 H 0.000000 17 H 1.790082 0.000000 18 H 1.790082 1.793854 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 2.345562 -2.655641 -0.000000 2 8 0 2.457212 -1.207038 -0.000000 3 6 0 1.244202 -0.496373 -0.000000 4 6 0 1.336088 0.897888 0.000000 5 6 0 0.162626 1.652125 0.000000 6 6 0 -1.091680 1.015727 0.000000 7 6 0 -1.168441 -0.386350 -0.000000 8 6 0 -0.000000 -1.147892 -0.000000 9 1 0 -0.058078 -2.230735 -0.000000 10 1 0 -2.139050 -0.872204 -0.000000 11 6 0 -2.339293 1.826641 0.000000 12 8 0 -3.463687 1.312746 0.000000 13 1 0 -2.237399 2.919575 0.000000 14 1 0 0.223816 2.737069 0.000000 15 1 0 2.308401 1.381991 0.000000 16 1 0 3.372607 -3.018954 -0.000000 17 1 0 1.823562 -2.999574 0.896927 18 1 0 1.823562 -2.999574 -0.896927 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9905369 0.7191971 0.6117648 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 478.6449911658 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.345562 -2.655641 -0.000000 2 O 2 1.7500 1.100 2.457212 -1.207038 -0.000000 3 C 3 1.9255 1.100 1.244202 -0.496373 0.000000 4 C 4 1.9255 1.100 1.336088 0.897888 0.000000 5 C 5 1.9255 1.100 0.162626 1.652125 0.000000 6 C 6 1.9255 1.100 -1.091680 1.015727 0.000000 7 C 7 1.9255 1.100 -1.168441 -0.386350 0.000000 8 C 8 1.9255 1.100 -0.000000 -1.147892 -0.000000 9 H 9 1.4430 1.100 -0.058078 -2.230735 -0.000000 10 H 10 1.4430 1.100 -2.139050 -0.872204 0.000000 11 C 11 1.9255 1.100 -2.339293 1.826641 0.000000 12 O 12 1.7500 1.100 -3.463687 1.312746 -0.000000 13 H 13 1.4430 1.100 -2.237399 2.919575 0.000000 14 H 14 1.4430 1.100 0.223816 2.737069 0.000000 15 H 15 1.4430 1.100 2.308401 1.381991 0.000000 16 H 16 1.4430 1.100 3.372607 -3.018954 -0.000000 17 H 17 1.4430 1.100 1.823562 -2.999574 0.896927 18 H 18 1.4430 1.100 1.823562 -2.999574 -0.896927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.46D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.878171 0.000000 -0.000000 -0.478346 Ang= -57.15 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 872 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1141 675. Error on total polarization charges = 0.00704 SCF Done: E(RB3LYP) = -460.102885932 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002974671 -0.000000000 0.014688242 2 8 0.027339976 -0.000000000 0.004351116 3 6 -0.027360720 -0.000000000 -0.022171626 4 6 0.004798405 0.000000000 0.006938058 5 6 -0.004379129 0.000000000 -0.005576596 6 6 0.009755558 0.000000000 0.011331589 7 6 -0.008054257 -0.000000000 -0.001122143 8 6 0.006411881 -0.000000000 0.003329597 9 1 0.001360006 -0.000000000 0.002068202 10 1 0.000200136 -0.000000000 0.001146190 11 6 0.009719839 0.000000000 -0.026546017 12 8 -0.012753177 0.000000000 0.011443075 13 1 -0.003536761 -0.000000000 0.005437977 14 1 0.000696065 -0.000000000 0.000211218 15 1 -0.000053890 -0.000000000 -0.001903075 16 1 -0.000348260 -0.000000000 -0.000558695 17 1 -0.000410500 0.000573598 -0.001533556 18 1 -0.000410500 -0.000573598 -0.001533556 ------------------------------------------------------------------- Cartesian Forces: Max 0.027360720 RMS 0.008440567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027684723 RMS 0.005032969 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= -2.57D-02 DEPred=-2.52D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0391D-01 Trust test= 1.02D+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 0.01292 Eigenvalues --- 0.01524 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09835 0.10416 Eigenvalues --- 0.15736 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16356 0.20385 0.22020 Eigenvalues --- 0.22950 0.23262 0.24170 0.25000 0.25794 Eigenvalues --- 0.29162 0.31704 0.32605 0.34775 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34923 0.38349 0.38744 0.41687 0.41790 Eigenvalues --- 0.41790 0.47484 0.73965 RFO step: Lambda=-5.33325892D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.24585. Iteration 1 RMS(Cart)= 0.07641559 RMS(Int)= 0.00248753 Iteration 2 RMS(Cart)= 0.00377706 RMS(Int)= 0.00004226 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004212 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74558 -0.01118 -0.02188 -0.02004 -0.04192 2.70366 R2 2.05869 0.00049 -0.00027 0.00201 0.00174 2.06043 R3 2.06599 0.00080 0.00152 0.00131 0.00283 2.06882 R4 2.06599 0.00080 0.00152 0.00131 0.00283 2.06882 R5 2.65669 -0.02768 -0.04374 -0.06025 -0.10399 2.55270 R6 2.64049 0.00254 -0.01264 0.01955 0.00692 2.64740 R7 2.65405 0.00134 -0.00931 0.01306 0.00376 2.65781 R8 2.63607 -0.00524 -0.01373 -0.00284 -0.01657 2.61950 R9 2.05255 -0.00089 -0.00178 -0.00136 -0.00315 2.04940 R10 2.65793 -0.00224 -0.00836 0.00062 -0.00775 2.65018 R11 2.05351 0.00021 -0.00155 0.00226 0.00071 2.05421 R12 2.65351 -0.00123 -0.00944 0.00468 -0.00477 2.64874 R13 2.81189 -0.01053 -0.02416 -0.01925 -0.04341 2.76849 R14 2.63561 -0.00383 -0.01384 0.00164 -0.01220 2.62341 R15 2.05114 -0.00039 -0.00213 0.00073 -0.00140 2.04974 R16 2.04922 -0.00206 -0.00260 -0.00470 -0.00730 2.04192 R17 2.33620 -0.01659 -0.01800 -0.01337 -0.03136 2.30484 R18 2.07430 0.00558 0.00357 0.01612 0.01968 2.09399 A1 1.83388 -0.00035 -0.01887 0.02368 0.00473 1.83862 A2 1.92874 0.00181 0.00445 0.00760 0.01190 1.94064 A3 1.92874 0.00181 0.00445 0.00760 0.01190 1.94064 A4 1.92327 -0.00127 0.00311 -0.01455 -0.01152 1.91175 A5 1.92327 -0.00127 0.00311 -0.01455 -0.01152 1.91175 A6 1.92423 -0.00070 0.00334 -0.00862 -0.00549 1.91874 A7 2.02384 0.01322 -0.01735 0.08405 0.06671 2.09055 A8 2.03495 -0.00860 -0.01461 -0.02574 -0.04037 1.99458 A9 2.12925 0.01258 0.00857 0.05117 0.05973 2.18897 A10 2.11899 -0.00398 0.00605 -0.02543 -0.01936 2.09963 A11 2.07625 0.00224 -0.00446 0.01750 0.01305 2.08929 A12 2.09856 -0.00285 0.00102 -0.02002 -0.01900 2.07956 A13 2.10838 0.00060 0.00344 0.00252 0.00595 2.11433 A14 2.10081 0.00134 0.00158 0.00354 0.00509 2.10590 A15 2.08571 0.00005 -0.00213 0.00556 0.00343 2.08915 A16 2.09666 -0.00139 0.00056 -0.00910 -0.00853 2.08813 A17 2.09502 -0.00262 0.00015 -0.01517 -0.01505 2.07997 A18 2.09571 0.00004 0.00032 0.00095 0.00128 2.09699 A19 2.09246 0.00258 -0.00048 0.01423 0.01376 2.10622 A20 2.09371 0.00308 -0.00017 0.01583 0.01566 2.10937 A21 2.08959 -0.00266 -0.00118 -0.01455 -0.01573 2.07386 A22 2.09988 -0.00042 0.00135 -0.00128 0.00007 2.09995 A23 2.08160 -0.00007 -0.00315 0.00374 0.00061 2.08221 A24 2.10676 0.00143 0.00304 0.00655 0.00958 2.11635 A25 2.09482 -0.00136 0.00011 -0.01029 -0.01020 2.08463 A26 2.13654 0.00893 0.01036 0.03679 0.04716 2.18370 A27 2.05419 -0.00789 -0.00988 -0.03746 -0.04734 2.00685 A28 2.09245 -0.00104 -0.00048 0.00067 0.00019 2.09264 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06734 -0.00078 -0.00495 0.00029 -0.00477 -1.07211 D3 1.06734 0.00078 0.00495 -0.00029 0.00477 1.07211 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.027685 0.000450 NO RMS Force 0.005033 0.000300 NO Maximum Displacement 0.249750 0.001800 NO RMS Displacement 0.076013 0.001200 NO Predicted change in Energy=-4.351116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041170 -0.000000 0.157775 2 8 0 0.145443 -0.000000 1.584686 3 6 0 1.363665 -0.000000 2.168359 4 6 0 1.331425 -0.000000 3.568933 5 6 0 2.519285 -0.000000 4.283415 6 6 0 3.753913 0.000000 3.618236 7 6 0 3.774925 0.000000 2.216739 8 6 0 2.594003 0.000000 1.486903 9 1 0 2.636927 0.000000 0.407219 10 1 0 4.732954 0.000000 1.708108 11 6 0 5.002558 0.000000 4.384505 12 8 0 6.122365 0.000000 3.901160 13 1 0 4.876106 -0.000000 5.485356 14 1 0 2.494113 -0.000000 5.370167 15 1 0 0.372378 -0.000000 4.075256 16 1 0 -1.028524 -0.000000 -0.053359 17 1 0 0.499229 0.896433 -0.272479 18 1 0 0.499229 -0.896433 -0.272479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430716 0.000000 3 C 2.406542 1.350829 0.000000 4 C 3.647021 2.311664 1.400946 0.000000 5 C 4.812688 3.594199 2.410170 1.386180 0.000000 6 C 5.075358 4.142027 2.795609 2.422990 1.402416 7 C 4.263832 3.684106 2.411745 2.792691 2.418219 8 C 2.878114 2.450512 1.406454 2.434944 2.797510 9 H 2.607715 2.755707 2.173202 3.420639 3.877981 10 H 4.941292 4.589171 3.400579 3.877250 3.395959 11 C 6.517716 5.606296 4.260616 3.760635 2.485330 12 O 7.140999 6.410121 5.064368 4.802445 3.623301 13 H 7.194423 6.131427 4.831119 4.029570 2.645613 14 H 5.760726 4.454898 3.395510 2.143895 1.087044 15 H 3.931458 2.500887 2.149165 1.084497 2.156975 16 H 1.090331 2.015289 3.264751 4.323235 5.603085 17 H 1.094773 2.092324 2.740170 4.031451 5.063634 18 H 1.094773 2.092324 2.740170 4.031451 5.063634 6 7 8 9 10 6 C 0.000000 7 C 1.401654 0.000000 8 C 2.426514 1.388250 0.000000 9 H 3.399748 2.137616 1.080536 0.000000 10 H 2.146418 1.084677 2.150358 2.466909 0.000000 11 C 1.465020 2.491243 3.767922 4.627636 2.689943 12 O 2.385290 2.889247 4.275275 4.935170 2.596140 13 H 2.178406 3.449124 4.603870 5.549901 3.779960 14 H 2.157860 3.403614 3.884549 4.965002 4.292213 15 H 3.412279 3.877037 3.411040 4.310763 4.961654 16 H 6.029288 5.312859 3.936383 3.694274 6.024732 17 H 5.151138 4.210699 2.878732 2.415643 4.759280 18 H 5.151138 4.210699 2.878732 2.415643 4.759280 11 12 13 14 15 11 C 0.000000 12 O 1.219668 0.000000 13 H 1.108090 2.015649 0.000000 14 H 2.695149 3.914358 2.384777 0.000000 15 H 4.640496 5.752622 4.719316 2.485670 0.000000 16 H 7.487896 8.171501 8.095803 6.467117 4.359815 17 H 6.539960 7.059923 7.287888 6.051662 4.441001 18 H 6.539960 7.059923 7.287888 6.051662 4.441001 16 17 18 16 H 0.000000 17 H 1.784835 0.000000 18 H 1.784835 1.792866 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 2.541072 -2.526340 0.000000 2 8 0 2.449324 -1.098568 0.000000 3 6 0 1.236271 -0.504228 0.000000 4 6 0 1.280800 0.896010 0.000000 5 6 0 0.099256 1.620888 0.000000 6 6 0 -1.141162 0.966568 0.000000 7 6 0 -1.174472 -0.434690 0.000000 8 6 0 0.000000 -1.174861 0.000000 9 1 0 -0.052396 -2.254126 0.000000 10 1 0 -2.136927 -0.934895 0.000000 11 6 0 -2.383035 1.743766 0.000000 12 8 0 -3.507040 1.270265 0.000000 13 1 0 -2.246927 2.843464 0.000000 14 1 0 0.133964 2.707377 0.000000 15 1 0 2.244254 1.393897 0.000000 16 1 0 3.608872 -2.746853 0.000000 17 1 0 2.079255 -2.952558 0.896433 18 1 0 2.079255 -2.952558 -0.896433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2013702 0.7128833 0.6118597 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.8658511604 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.541072 -2.526340 0.000000 2 O 2 1.7500 1.100 2.449324 -1.098568 0.000000 3 C 3 1.9255 1.100 1.236271 -0.504228 0.000000 4 C 4 1.9255 1.100 1.280800 0.896010 0.000000 5 C 5 1.9255 1.100 0.099256 1.620888 0.000000 6 C 6 1.9255 1.100 -1.141162 0.966568 0.000000 7 C 7 1.9255 1.100 -1.174472 -0.434690 0.000000 8 C 8 1.9255 1.100 0.000000 -1.174861 0.000000 9 H 9 1.4430 1.100 -0.052396 -2.254126 0.000000 10 H 10 1.4430 1.100 -2.136927 -0.934895 0.000000 11 C 11 1.9255 1.100 -2.383035 1.743766 0.000000 12 O 12 1.7500 1.100 -3.507040 1.270265 0.000000 13 H 13 1.4430 1.100 -2.246927 2.843464 0.000000 14 H 14 1.4430 1.100 0.133964 2.707377 0.000000 15 H 15 1.4430 1.100 2.244254 1.393897 0.000000 16 H 16 1.4430 1.100 3.608872 -2.746853 0.000000 17 H 17 1.4430 1.100 2.079255 -2.952558 0.896433 18 H 18 1.4430 1.100 2.079255 -2.952558 -0.896433 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.33D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999844 0.000000 -0.000000 -0.017648 Ang= -2.02 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1473 42. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1064 366. Error on total polarization charges = 0.00714 SCF Done: E(RB3LYP) = -460.106161125 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000395542 -0.000000000 0.001443006 2 8 -0.002448149 -0.000000000 -0.004226599 3 6 -0.002369209 0.000000000 -0.001150198 4 6 0.004333340 -0.000000000 0.006816364 5 6 -0.003344194 -0.000000000 0.001339857 6 6 0.002332581 0.000000000 0.000172130 7 6 -0.001147973 0.000000000 -0.000849970 8 6 0.000119999 -0.000000000 -0.000293909 9 1 -0.001083968 -0.000000000 -0.002542193 10 1 0.000560589 -0.000000000 -0.000501867 11 6 -0.004334439 0.000000000 0.002456034 12 8 0.007545185 0.000000000 -0.003324650 13 1 -0.001234273 0.000000000 0.001830135 14 1 0.000109222 -0.000000000 0.000420849 15 1 -0.000716725 0.000000000 -0.000616948 16 1 0.000069638 -0.000000000 -0.000439308 17 1 0.000606416 0.000273426 -0.000266366 18 1 0.000606416 -0.000273426 -0.000266366 ------------------------------------------------------------------- Cartesian Forces: Max 0.007545185 RMS 0.002050523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008245310 RMS 0.001924890 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= -3.28D-03 DEPred=-4.35D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4824D-01 Trust test= 7.53D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01284 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09724 0.10349 Eigenvalues --- 0.15434 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16327 0.20732 0.22027 Eigenvalues --- 0.22999 0.23635 0.24941 0.25442 0.29098 Eigenvalues --- 0.29818 0.30695 0.32610 0.34768 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34881 Eigenvalues --- 0.35289 0.38355 0.38811 0.41625 0.41790 Eigenvalues --- 0.41925 0.49119 0.78387 RFO step: Lambda=-4.81553000D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.15086. Iteration 1 RMS(Cart)= 0.02603439 RMS(Int)= 0.00023091 Iteration 2 RMS(Cart)= 0.00039837 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 7.68D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70366 -0.00059 0.00632 -0.00994 -0.00362 2.70004 R2 2.06043 0.00002 -0.00026 0.00032 0.00006 2.06048 R3 2.06882 0.00058 -0.00043 0.00197 0.00154 2.07037 R4 2.06882 0.00058 -0.00043 0.00197 0.00154 2.07037 R5 2.55270 0.00232 0.01569 -0.01416 0.00153 2.55422 R6 2.64740 0.00625 -0.00104 0.01320 0.01216 2.65956 R7 2.65781 0.00032 -0.00057 0.00075 0.00018 2.65800 R8 2.61950 0.00003 0.00250 -0.00325 -0.00075 2.61875 R9 2.04940 0.00035 0.00047 0.00021 0.00068 2.05008 R10 2.65018 0.00358 0.00117 0.00557 0.00674 2.65692 R11 2.05421 0.00042 -0.00011 0.00104 0.00094 2.05515 R12 2.64874 0.00275 0.00072 0.00420 0.00492 2.65366 R13 2.76849 0.00219 0.00655 -0.00255 0.00400 2.77248 R14 2.62341 0.00120 0.00184 -0.00043 0.00141 2.62482 R15 2.04974 0.00073 0.00021 0.00141 0.00162 2.05136 R16 2.04192 0.00250 0.00110 0.00467 0.00577 2.04769 R17 2.30484 0.00825 0.00473 0.00361 0.00834 2.31318 R18 2.09399 0.00196 -0.00297 0.00825 0.00528 2.09927 A1 1.83862 0.00093 -0.00071 0.00419 0.00348 1.84209 A2 1.94064 -0.00022 -0.00179 0.00107 -0.00072 1.93992 A3 1.94064 -0.00022 -0.00179 0.00107 -0.00072 1.93992 A4 1.91175 0.00001 0.00174 -0.00089 0.00085 1.91260 A5 1.91175 0.00001 0.00174 -0.00089 0.00085 1.91260 A6 1.91874 -0.00045 0.00083 -0.00426 -0.00342 1.91532 A7 2.09055 -0.00587 -0.01006 -0.00973 -0.01979 2.07075 A8 1.99458 0.00726 0.00609 0.01648 0.02257 2.01715 A9 2.18897 -0.00640 -0.00901 -0.01066 -0.01967 2.16930 A10 2.09963 -0.00087 0.00292 -0.00581 -0.00290 2.09673 A11 2.08929 0.00054 -0.00197 0.00419 0.00222 2.09151 A12 2.07956 -0.00117 0.00287 -0.00916 -0.00629 2.07327 A13 2.11433 0.00063 -0.00090 0.00498 0.00408 2.11841 A14 2.10590 -0.00022 -0.00077 0.00041 -0.00036 2.10554 A15 2.08915 0.00023 -0.00052 0.00133 0.00081 2.08996 A16 2.08813 -0.00001 0.00129 -0.00174 -0.00045 2.08768 A17 2.07997 -0.00074 0.00227 -0.00518 -0.00291 2.07706 A18 2.09699 -0.00033 -0.00019 -0.00078 -0.00097 2.09602 A19 2.10622 0.00106 -0.00208 0.00596 0.00388 2.11010 A20 2.10937 0.00098 -0.00236 0.00589 0.00353 2.11290 A21 2.07386 -0.00031 0.00237 -0.00351 -0.00114 2.07272 A22 2.09995 -0.00068 -0.00001 -0.00239 -0.00240 2.09756 A23 2.08221 0.00030 -0.00009 0.00050 0.00041 2.08262 A24 2.11635 -0.00136 -0.00145 -0.00470 -0.00614 2.11020 A25 2.08463 0.00106 0.00154 0.00420 0.00573 2.09036 A26 2.18370 0.00061 -0.00711 0.01134 0.00423 2.18793 A27 2.00685 -0.00137 0.00714 -0.01599 -0.00885 1.99800 A28 2.09264 0.00076 -0.00003 0.00465 0.00462 2.09726 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07211 0.00045 0.00072 0.00198 0.00270 -1.06940 D3 1.07211 -0.00045 -0.00072 -0.00198 -0.00270 1.06940 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.008245 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.082989 0.001800 NO RMS Displacement 0.026159 0.001200 NO Predicted change in Energy=-3.522785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068995 0.000000 0.156861 2 8 0 0.128787 0.000000 1.584411 3 6 0 1.341065 0.000000 2.182159 4 6 0 1.324543 0.000000 3.589442 5 6 0 2.518484 0.000000 4.292934 6 6 0 3.749918 0.000000 3.614436 7 6 0 3.753664 0.000000 2.210183 8 6 0 2.565735 0.000000 1.490369 9 1 0 2.593049 0.000000 0.407125 10 1 0 4.706696 0.000000 1.690454 11 6 0 5.006800 0.000000 4.371228 12 8 0 6.128606 0.000000 3.881403 13 1 0 4.879583 0.000000 5.474803 14 1 0 2.504033 0.000000 5.380376 15 1 0 0.367711 0.000000 4.100705 16 1 0 -0.992793 0.000000 -0.091119 17 1 0 0.543145 0.896026 -0.258634 18 1 0 0.543145 -0.896026 -0.258634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428802 0.000000 3 C 2.391651 1.351637 0.000000 4 C 3.654999 2.334520 1.407381 0.000000 5 C 4.806985 3.612029 2.416958 1.385784 0.000000 6 C 5.050151 4.151337 2.802497 2.425504 1.405984 7 C 4.218165 3.678495 2.412761 2.793383 2.421471 8 C 2.830540 2.438762 1.406552 2.438579 2.802964 9 H 2.536431 2.731042 2.172144 3.425822 3.886525 10 H 4.884688 4.579137 3.401359 3.878803 3.400173 11 C 6.491750 5.617950 4.269618 3.764334 2.489548 12 O 7.112743 6.424485 5.080155 4.812927 3.633502 13 H 7.170932 6.140457 4.833488 4.024039 2.640379 14 H 5.763205 4.477851 3.403100 2.144445 1.087538 15 H 3.955140 2.527611 2.151334 1.084857 2.159346 16 H 1.090361 2.016269 3.258019 4.349319 5.616848 17 H 1.095590 2.090783 2.719745 4.027548 5.041984 18 H 1.095590 2.090783 2.719745 4.027548 5.041984 6 7 8 9 10 6 C 0.000000 7 C 1.404258 0.000000 8 C 2.431862 1.388995 0.000000 9 H 3.409574 2.144305 1.083588 0.000000 10 H 2.148751 1.085535 2.150290 2.472739 0.000000 11 C 1.467135 2.498093 3.775996 4.641154 2.697520 12 O 2.393622 2.904019 4.290815 4.956892 2.611913 13 H 2.176489 3.453323 4.607560 5.559640 3.788296 14 H 2.161198 3.407595 3.890497 4.974048 4.297354 15 H 3.416984 3.877983 3.412501 4.312153 4.963476 16 H 6.018675 5.274926 3.894127 3.620291 5.971446 17 H 5.107537 4.147934 2.820061 2.334139 4.683691 18 H 5.107537 4.147934 2.820061 2.334139 4.683691 11 12 13 14 15 11 C 0.000000 12 O 1.224082 0.000000 13 H 1.110883 2.024594 0.000000 14 H 2.698560 3.922302 2.377426 0.000000 15 H 4.646970 5.765067 4.716474 2.490267 0.000000 16 H 7.477142 8.154462 8.091000 6.493462 4.407080 17 H 6.493282 7.010004 7.244298 6.037084 4.453928 18 H 6.493282 7.010004 7.244298 6.037084 4.453928 16 17 18 16 H 0.000000 17 H 1.786065 0.000000 18 H 1.786065 1.792053 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 2.457019 -2.576827 0.000000 2 8 0 2.438650 -1.148143 0.000000 3 6 0 1.244216 -0.515491 0.000000 4 6 0 1.301543 0.890722 0.000000 5 6 0 0.128505 1.628542 0.000000 6 6 0 -1.122088 0.986040 0.000000 7 6 0 -1.166555 -0.417514 0.000000 8 6 0 0.000000 -1.171475 0.000000 9 1 0 -0.058716 -2.253471 0.000000 10 1 0 -2.134258 -0.909386 0.000000 11 6 0 -2.356494 1.778963 0.000000 12 8 0 -3.492033 1.321877 0.000000 13 1 0 -2.197327 2.878385 0.000000 14 1 0 0.174485 2.715108 0.000000 15 1 0 2.272798 1.374021 0.000000 16 1 0 3.511168 -2.855494 0.000000 17 1 0 1.971019 -2.978397 0.896026 18 1 0 1.971019 -2.978397 -0.896026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1480132 0.7148946 0.6121889 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.5760514869 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.457019 -2.576827 0.000000 2 O 2 1.7500 1.100 2.438650 -1.148143 0.000000 3 C 3 1.9255 1.100 1.244216 -0.515491 0.000000 4 C 4 1.9255 1.100 1.301543 0.890722 0.000000 5 C 5 1.9255 1.100 0.128505 1.628542 0.000000 6 C 6 1.9255 1.100 -1.122088 0.986040 0.000000 7 C 7 1.9255 1.100 -1.166555 -0.417514 0.000000 8 C 8 1.9255 1.100 0.000000 -1.171475 0.000000 9 H 9 1.4430 1.100 -0.058716 -2.253471 0.000000 10 H 10 1.4430 1.100 -2.134258 -0.909386 0.000000 11 C 11 1.9255 1.100 -2.356494 1.778963 0.000000 12 O 12 1.7500 1.100 -3.492033 1.321877 0.000000 13 H 13 1.4430 1.100 -2.197327 2.878385 0.000000 14 H 14 1.4430 1.100 0.174485 2.715108 0.000000 15 H 15 1.4430 1.100 2.272798 1.374021 0.000000 16 H 16 1.4430 1.100 3.511168 -2.855494 0.000000 17 H 17 1.4430 1.100 1.971019 -2.978397 0.896026 18 H 18 1.4430 1.100 1.971019 -2.978397 -0.896026 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.38D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999959 0.000000 -0.000000 0.009026 Ang= 1.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7022700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1179 319. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 336. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1169 360. Error on total polarization charges = 0.00711 SCF Done: E(RB3LYP) = -460.106497881 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000891863 -0.000000000 -0.000435208 2 8 -0.001090780 -0.000000000 -0.000505369 3 6 0.000073548 -0.000000000 0.001185034 4 6 0.001164944 -0.000000000 0.000759787 5 6 -0.001113523 -0.000000000 -0.000007233 6 6 0.001205439 -0.000000000 -0.000935768 7 6 -0.000131344 0.000000000 0.000170184 8 6 0.001110204 -0.000000000 -0.000142915 9 1 0.000092558 -0.000000000 0.000241519 10 1 0.000199719 0.000000000 -0.000137892 11 6 -0.000680275 0.000000000 0.000754922 12 8 0.000373798 0.000000000 -0.000433998 13 1 0.000029707 -0.000000000 0.000101723 14 1 -0.000010906 -0.000000000 0.000022288 15 1 -0.000352876 0.000000000 -0.000120918 16 1 0.000078239 -0.000000000 -0.000277817 17 1 -0.000028295 -0.000019353 -0.000119170 18 1 -0.000028295 0.000019353 -0.000119170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205439 RMS 0.000479074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405364 RMS 0.000448522 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= -3.37D-04 DEPred=-3.52D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.2203D-01 1.3492D-01 Trust test= 9.56D-01 RLast= 4.50D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.01282 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09731 0.10325 Eigenvalues --- 0.15079 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16102 0.16286 0.21015 0.22030 Eigenvalues --- 0.23002 0.23295 0.24837 0.25345 0.28791 Eigenvalues --- 0.29606 0.32309 0.34353 0.34677 0.34802 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34906 Eigenvalues --- 0.36744 0.38409 0.39752 0.40586 0.41779 Eigenvalues --- 0.44703 0.47852 0.77085 RFO step: Lambda=-3.79515907D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04717. Iteration 1 RMS(Cart)= 0.00461574 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.44D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70004 0.00098 0.00017 0.00209 0.00226 2.70230 R2 2.06048 -0.00001 -0.00000 -0.00007 -0.00007 2.06041 R3 2.07037 0.00002 -0.00007 0.00021 0.00013 2.07050 R4 2.07037 0.00002 -0.00007 0.00021 0.00013 2.07050 R5 2.55422 0.00241 -0.00007 0.00652 0.00645 2.56067 R6 2.65956 0.00031 -0.00057 0.00109 0.00052 2.66008 R7 2.65800 0.00127 -0.00001 0.00238 0.00237 2.66037 R8 2.61875 -0.00047 0.00004 -0.00149 -0.00146 2.61729 R9 2.05008 0.00025 -0.00003 0.00070 0.00066 2.05075 R10 2.65692 0.00084 -0.00032 0.00213 0.00181 2.65874 R11 2.05515 0.00002 -0.00004 0.00006 0.00001 2.05516 R12 2.65366 -0.00018 -0.00023 -0.00032 -0.00055 2.65311 R13 2.77248 -0.00002 -0.00019 -0.00020 -0.00038 2.77210 R14 2.62482 0.00012 -0.00007 -0.00000 -0.00007 2.62475 R15 2.05136 0.00024 -0.00008 0.00070 0.00063 2.05199 R16 2.04769 -0.00024 -0.00027 -0.00012 -0.00039 2.04729 R17 2.31318 0.00052 -0.00039 0.00112 0.00072 2.31390 R18 2.09927 0.00010 -0.00025 0.00058 0.00033 2.09960 A1 1.84209 0.00039 -0.00016 0.00139 0.00123 1.84332 A2 1.93992 0.00008 0.00003 0.00047 0.00050 1.94043 A3 1.93992 0.00008 0.00003 0.00047 0.00050 1.94043 A4 1.91260 -0.00020 -0.00004 -0.00068 -0.00072 1.91188 A5 1.91260 -0.00020 -0.00004 -0.00068 -0.00072 1.91188 A6 1.91532 -0.00014 0.00016 -0.00093 -0.00077 1.91456 A7 2.07075 0.00192 0.00093 0.00333 0.00426 2.07501 A8 2.01715 -0.00009 -0.00106 0.00159 0.00052 2.01767 A9 2.16930 0.00073 0.00093 0.00037 0.00130 2.17060 A10 2.09673 -0.00064 0.00014 -0.00196 -0.00182 2.09491 A11 2.09151 0.00026 -0.00010 0.00074 0.00064 2.09215 A12 2.07327 -0.00041 0.00030 -0.00231 -0.00201 2.07126 A13 2.11841 0.00015 -0.00019 0.00157 0.00138 2.11978 A14 2.10554 0.00024 0.00002 0.00076 0.00078 2.10632 A15 2.08996 -0.00013 -0.00004 -0.00055 -0.00059 2.08937 A16 2.08768 -0.00011 0.00002 -0.00021 -0.00019 2.08750 A17 2.07706 -0.00013 0.00014 -0.00065 -0.00051 2.07655 A18 2.09602 -0.00029 0.00005 -0.00109 -0.00105 2.09498 A19 2.11010 0.00043 -0.00018 0.00174 0.00156 2.11166 A20 2.11290 -0.00006 -0.00017 -0.00021 -0.00038 2.11253 A21 2.07272 0.00006 0.00005 0.00037 0.00043 2.07315 A22 2.09756 0.00000 0.00011 -0.00016 -0.00005 2.09751 A23 2.08262 0.00033 -0.00002 0.00132 0.00130 2.08392 A24 2.11020 -0.00006 0.00029 -0.00070 -0.00041 2.10979 A25 2.09036 -0.00026 -0.00027 -0.00061 -0.00088 2.08948 A26 2.18793 -0.00041 -0.00020 -0.00156 -0.00176 2.18617 A27 1.99800 0.00025 0.00042 0.00053 0.00095 1.99895 A28 2.09726 0.00016 -0.00022 0.00103 0.00081 2.09807 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06940 0.00003 -0.00013 0.00026 0.00014 -1.06927 D3 1.06940 -0.00003 0.00013 -0.00026 -0.00014 1.06927 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.002405 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.015654 0.001800 NO RMS Displacement 0.004617 0.001200 NO Predicted change in Energy=-1.982963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062344 0.000000 0.153848 2 8 0 0.127903 0.000000 1.582341 3 6 0 1.343087 0.000000 2.181914 4 6 0 1.326930 0.000000 3.589477 5 6 0 2.519944 0.000000 4.293024 6 6 0 3.752999 0.000000 3.615482 7 6 0 3.757638 0.000000 2.211522 8 6 0 2.569927 0.000000 1.491416 9 1 0 2.598475 0.000000 0.408413 10 1 0 4.711070 0.000000 1.691835 11 6 0 5.008041 0.000000 4.374928 12 8 0 6.130413 0.000000 3.885442 13 1 0 4.879426 0.000000 5.478516 14 1 0 2.504443 0.000000 5.380459 15 1 0 0.368895 0.000000 4.099229 16 1 0 -1.000090 0.000000 -0.091181 17 1 0 0.534861 0.895843 -0.264083 18 1 0 0.534861 -0.895843 -0.264083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429997 0.000000 3 C 2.398615 1.355050 0.000000 4 C 3.660973 2.338004 1.407656 0.000000 5 C 4.813790 3.615198 2.416977 1.385012 0.000000 6 C 5.060024 4.156318 2.804067 2.426208 1.406942 7 C 4.229565 3.683863 2.414733 2.794119 2.421680 8 C 2.842017 2.443716 1.407808 2.438627 2.802053 9 H 2.548875 2.735294 2.172856 3.425784 3.885404 10 H 4.896535 4.584475 3.403453 3.879878 3.401061 11 C 6.502110 5.622659 4.270972 3.763976 2.489445 12 O 7.123640 6.429183 5.081387 4.812592 3.633402 13 H 7.180276 6.144684 4.834592 4.023518 2.640558 14 H 5.768995 4.480362 3.402857 2.143397 1.087546 15 H 3.957273 2.528400 2.150616 1.085209 2.159761 16 H 1.090323 2.018178 3.264573 4.354568 5.622445 17 H 1.095661 2.092231 2.727392 4.034828 5.050773 18 H 1.095661 2.092231 2.727392 4.034828 5.050773 6 7 8 9 10 6 C 0.000000 7 C 1.403967 0.000000 8 C 2.431319 1.388960 0.000000 9 H 3.408551 2.143563 1.083380 0.000000 10 H 2.149027 1.085867 2.150503 2.471888 0.000000 11 C 1.466932 2.498766 3.776114 4.641040 2.699477 12 O 2.392692 2.903802 4.290503 4.956240 2.612747 13 H 2.177093 3.454223 4.607684 5.559558 3.790422 14 H 2.161952 3.407735 3.889594 4.972935 4.298273 15 H 3.418504 3.879049 3.412511 4.311978 4.964880 16 H 6.027537 5.285680 3.905078 3.633079 5.983017 17 H 5.119567 4.161424 2.832985 2.348039 4.697752 18 H 5.119567 4.161424 2.832985 2.348039 4.697752 11 12 13 14 15 11 C 0.000000 12 O 1.224464 0.000000 13 H 1.111058 2.025550 0.000000 14 H 2.697981 3.922083 2.377006 0.000000 15 H 4.647331 5.765483 4.716706 2.490404 0.000000 16 H 7.486238 8.164410 8.098779 6.497737 4.408362 17 H 6.506327 7.023624 7.256392 6.045051 4.457418 18 H 6.506327 7.023624 7.256392 6.045051 4.457418 16 17 18 16 H 0.000000 17 H 1.785638 0.000000 18 H 1.785638 1.791686 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 2.471668 -2.573630 -0.000000 2 8 0 2.443568 -1.143909 -0.000000 3 6 0 1.244515 -0.512697 -0.000000 4 6 0 1.297554 0.893960 0.000000 5 6 0 0.123387 1.628529 0.000000 6 6 0 -1.127000 0.983535 0.000000 7 6 0 -1.168431 -0.419821 -0.000000 8 6 0 -0.000000 -1.170806 -0.000000 9 1 0 -0.056920 -2.252689 -0.000000 10 1 0 -2.135155 -0.914344 -0.000000 11 6 0 -2.361710 1.775610 0.000000 12 8 0 -3.496523 1.315706 0.000000 13 1 0 -2.204217 2.875449 0.000000 14 1 0 0.167381 2.715185 0.000000 15 1 0 2.268618 1.378430 0.000000 16 1 0 3.527316 -2.846417 -0.000000 17 1 0 1.988361 -2.979034 0.895843 18 1 0 1.988361 -2.979034 -0.895843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1513709 0.7132374 0.6110452 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.2516367669 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.471668 -2.573630 -0.000000 2 O 2 1.7500 1.100 2.443568 -1.143909 -0.000000 3 C 3 1.9255 1.100 1.244515 -0.512697 -0.000000 4 C 4 1.9255 1.100 1.297554 0.893960 0.000000 5 C 5 1.9255 1.100 0.123387 1.628529 0.000000 6 C 6 1.9255 1.100 -1.127000 0.983535 0.000000 7 C 7 1.9255 1.100 -1.168431 -0.419821 -0.000000 8 C 8 1.9255 1.100 0.000000 -1.170806 -0.000000 9 H 9 1.4430 1.100 -0.056920 -2.252689 -0.000000 10 H 10 1.4430 1.100 -2.135155 -0.914344 -0.000000 11 C 11 1.9255 1.100 -2.361710 1.775610 0.000000 12 O 12 1.7500 1.100 -3.496523 1.315706 -0.000000 13 H 13 1.4430 1.100 -2.204217 2.875449 0.000000 14 H 14 1.4430 1.100 0.167381 2.715185 0.000000 15 H 15 1.4430 1.100 2.268618 1.378430 0.000000 16 H 16 1.4430 1.100 3.527316 -2.846417 -0.000000 17 H 17 1.4430 1.100 1.988361 -2.979034 0.895843 18 H 18 1.4430 1.100 1.988361 -2.979034 -0.895843 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.38D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001268 Ang= -0.15 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') Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1495 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 867 112. Error on total polarization charges = 0.00711 SCF Done: E(RB3LYP) = -460.106513028 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000050212 0.000000000 0.000118202 2 8 0.000818989 0.000000000 0.000439349 3 6 -0.000666106 0.000000000 -0.000453506 4 6 -0.000111190 0.000000000 -0.000108246 5 6 -0.000067177 0.000000000 0.000069318 6 6 0.000227589 0.000000000 -0.000191436 7 6 -0.000007580 0.000000000 0.000079464 8 6 -0.000185890 -0.000000000 -0.000061398 9 1 -0.000048460 -0.000000000 -0.000037582 10 1 -0.000014579 0.000000000 -0.000032111 11 6 -0.000075515 0.000000000 0.000243544 12 8 -0.000010174 0.000000000 0.000015548 13 1 0.000074539 0.000000000 -0.000071955 14 1 0.000038716 -0.000000000 0.000013341 15 1 -0.000067733 0.000000000 -0.000036343 16 1 0.000006022 -0.000000000 -0.000005969 17 1 0.000019169 -0.000013435 0.000009890 18 1 0.000019169 0.000013435 0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818989 RMS 0.000181874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070148 RMS 0.000136821 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= -1.51D-05 DEPred=-1.98D-05 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 9.2203D-01 3.0880D-02 Trust test= 7.64D-01 RLast= 1.03D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 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 0.09697 0.10316 Eigenvalues --- 0.14524 0.15834 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16109 0.16247 0.20991 0.21994 Eigenvalues --- 0.22412 0.23036 0.24497 0.25365 0.29137 Eigenvalues --- 0.30096 0.32888 0.34328 0.34693 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34836 0.35488 Eigenvalues --- 0.37385 0.38415 0.39523 0.41654 0.42125 Eigenvalues --- 0.46048 0.54165 0.76700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.35597158D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88398 0.11602 Iteration 1 RMS(Cart)= 0.00071118 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.94D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 -0.00014 -0.00026 0.00003 -0.00024 2.70207 R2 2.06041 -0.00000 0.00001 -0.00001 -0.00000 2.06041 R3 2.07050 -0.00001 -0.00002 0.00001 -0.00000 2.07050 R4 2.07050 -0.00001 -0.00002 0.00001 -0.00000 2.07050 R5 2.56067 -0.00107 -0.00075 -0.00167 -0.00242 2.55825 R6 2.66008 -0.00013 -0.00006 -0.00004 -0.00010 2.65998 R7 2.66037 -0.00015 -0.00028 0.00021 -0.00007 2.66030 R8 2.61729 0.00009 0.00017 -0.00008 0.00009 2.61738 R9 2.05075 0.00004 -0.00008 0.00022 0.00015 2.05090 R10 2.65874 0.00015 -0.00021 0.00067 0.00046 2.65920 R11 2.05516 0.00001 -0.00000 0.00005 0.00005 2.05521 R12 2.65311 0.00006 0.00006 0.00008 0.00014 2.65326 R13 2.77210 0.00009 0.00004 0.00018 0.00022 2.77232 R14 2.62475 0.00012 0.00001 0.00025 0.00025 2.62501 R15 2.05199 0.00000 -0.00007 0.00014 0.00006 2.05205 R16 2.04729 0.00004 0.00005 0.00001 0.00005 2.04735 R17 2.31390 -0.00001 -0.00008 0.00008 0.00000 2.31390 R18 2.09960 -0.00008 -0.00004 -0.00006 -0.00010 2.09950 A1 1.84332 0.00003 -0.00014 0.00066 0.00052 1.84384 A2 1.94043 -0.00002 -0.00006 -0.00004 -0.00010 1.94033 A3 1.94043 -0.00002 -0.00006 -0.00004 -0.00010 1.94033 A4 1.91188 0.00001 0.00008 -0.00008 0.00000 1.91189 A5 1.91188 0.00001 0.00008 -0.00008 0.00000 1.91189 A6 1.91456 -0.00001 0.00009 -0.00038 -0.00029 1.91426 A7 2.07501 -0.00029 -0.00049 0.00025 -0.00025 2.07476 A8 2.01767 -0.00007 -0.00006 -0.00012 -0.00019 2.01749 A9 2.17060 -0.00006 -0.00015 0.00021 0.00006 2.17066 A10 2.09491 0.00013 0.00021 -0.00009 0.00012 2.09504 A11 2.09215 -0.00005 -0.00007 0.00002 -0.00005 2.09210 A12 2.07126 -0.00004 0.00023 -0.00071 -0.00048 2.07078 A13 2.11978 0.00009 -0.00016 0.00069 0.00053 2.12031 A14 2.10632 0.00001 -0.00009 0.00023 0.00014 2.10646 A15 2.08937 0.00004 0.00007 0.00010 0.00017 2.08954 A16 2.08750 -0.00005 0.00002 -0.00033 -0.00031 2.08719 A17 2.07655 -0.00007 0.00006 -0.00035 -0.00029 2.07626 A18 2.09498 -0.00013 0.00012 -0.00065 -0.00053 2.09445 A19 2.11166 0.00020 -0.00018 0.00100 0.00082 2.11248 A20 2.11253 0.00001 0.00004 0.00006 0.00011 2.11263 A21 2.07315 0.00003 -0.00005 0.00019 0.00014 2.07329 A22 2.09751 -0.00004 0.00001 -0.00025 -0.00024 2.09726 A23 2.08392 -0.00003 -0.00015 0.00012 -0.00003 2.08389 A24 2.10979 -0.00004 0.00005 -0.00026 -0.00022 2.10957 A25 2.08948 0.00007 0.00010 0.00014 0.00024 2.08972 A26 2.18617 -0.00003 0.00020 -0.00033 -0.00012 2.18605 A27 1.99895 0.00009 -0.00011 0.00048 0.00037 1.99931 A28 2.09807 -0.00005 -0.00009 -0.00015 -0.00024 2.09782 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06927 0.00002 -0.00002 0.00028 0.00026 -1.06901 D3 1.06927 -0.00002 0.00002 -0.00028 -0.00026 1.06901 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001070 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.677998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062943 -0.000000 0.154686 2 8 0 0.128531 -0.000000 1.583053 3 6 0 1.342730 -0.000000 2.181727 4 6 0 1.326698 -0.000000 3.589236 5 6 0 2.519849 -0.000000 4.292641 6 6 0 3.753118 0.000000 3.614979 7 6 0 3.757350 0.000000 2.210943 8 6 0 2.569392 0.000000 1.490986 9 1 0 2.597476 0.000000 0.407941 10 1 0 4.710590 0.000000 1.690834 11 6 0 5.007862 0.000000 4.375144 12 8 0 6.130429 0.000000 3.886108 13 1 0 4.879076 -0.000000 5.478662 14 1 0 2.504684 -0.000000 5.380105 15 1 0 0.368395 -0.000000 4.098651 16 1 0 -0.999367 -0.000000 -0.090865 17 1 0 0.535706 0.895749 -0.263166 18 1 0 0.535706 -0.895749 -0.263166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429872 0.000000 3 C 2.397238 1.353769 0.000000 4 C 3.659674 2.336745 1.407601 0.000000 5 C 4.812385 3.613899 2.416933 1.385058 0.000000 6 C 5.058756 4.155281 2.804315 2.426557 1.407188 7 C 4.228100 3.682740 2.414797 2.794238 2.421751 8 C 2.840419 2.442597 1.407772 2.438636 2.802093 9 H 2.547154 2.734333 2.172718 3.425714 3.885475 10 H 4.894933 4.583327 3.403448 3.880034 3.401286 11 C 6.501114 5.621712 4.271331 3.764123 2.489380 12 O 7.123053 6.428596 5.082025 4.812896 3.633395 13 H 7.179126 6.143570 4.834824 4.023595 2.640568 14 H 5.767764 4.479254 3.402905 2.143563 1.087571 15 H 3.955776 2.527008 2.150332 1.085287 2.160182 16 H 1.090321 2.018454 3.263448 4.353588 5.621388 17 H 1.095660 2.092052 2.726014 4.033489 5.049214 18 H 1.095660 2.092052 2.726014 4.033489 5.049214 6 7 8 9 10 6 C 0.000000 7 C 1.404043 0.000000 8 C 2.431575 1.389094 0.000000 9 H 3.408900 2.143857 1.083409 0.000000 10 H 2.149207 1.085900 2.150504 2.472057 0.000000 11 C 1.467049 2.499509 3.776838 4.642053 2.700721 12 O 2.392722 2.904769 4.291572 4.957762 2.614416 13 H 2.177406 3.454889 4.608275 5.560387 3.791574 14 H 2.162003 3.407751 3.889658 4.973030 4.298459 15 H 3.419106 3.879235 3.412375 4.311629 4.965103 16 H 6.026558 5.284381 3.903626 3.631266 5.981477 17 H 5.118018 4.159636 2.831129 2.345985 4.695757 18 H 5.118018 4.159636 2.831129 2.345985 4.695757 11 12 13 14 15 11 C 0.000000 12 O 1.224464 0.000000 13 H 1.111008 2.025367 0.000000 14 H 2.697378 3.921486 2.376436 0.000000 15 H 4.647699 5.765953 4.717062 2.491156 0.000000 16 H 7.485455 8.163964 8.097884 6.496915 4.407133 17 H 6.505110 7.022803 7.255054 6.043654 4.455985 18 H 6.505110 7.022803 7.255054 6.043654 4.455985 16 17 18 16 H 0.000000 17 H 1.785638 0.000000 18 H 1.785638 1.791498 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 2.469947 -2.573915 -0.000000 2 8 0 2.442448 -1.144308 0.000000 3 6 0 1.244634 -0.513489 0.000000 4 6 0 1.298169 0.893093 0.000000 5 6 0 0.124186 1.628044 0.000000 6 6 0 -1.126704 0.983488 0.000000 7 6 0 -1.168350 -0.419937 -0.000000 8 6 0 0.000000 -1.171296 -0.000000 9 1 0 -0.056936 -2.253207 -0.000000 10 1 0 -2.135112 -0.914459 -0.000000 11 6 0 -2.360745 1.776820 -0.000000 12 8 0 -3.495945 1.317873 -0.000000 13 1 0 -2.202597 2.876514 0.000000 14 1 0 0.168325 2.714718 0.000000 15 1 0 2.269706 1.376789 0.000000 16 1 0 3.525338 -2.847688 -0.000000 17 1 0 1.986218 -2.979020 0.895749 18 1 0 1.986218 -2.979020 -0.895749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1522242 0.7133717 0.6111617 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.2934829419 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.469947 -2.573915 -0.000000 2 O 2 1.7500 1.100 2.442448 -1.144308 -0.000000 3 C 3 1.9255 1.100 1.244634 -0.513489 0.000000 4 C 4 1.9255 1.100 1.298169 0.893093 0.000000 5 C 5 1.9255 1.100 0.124186 1.628044 0.000000 6 C 6 1.9255 1.100 -1.126704 0.983488 -0.000000 7 C 7 1.9255 1.100 -1.168350 -0.419937 -0.000000 8 C 8 1.9255 1.100 0.000000 -1.171296 0.000000 9 H 9 1.4430 1.100 -0.056936 -2.253207 -0.000000 10 H 10 1.4430 1.100 -2.135112 -0.914459 -0.000000 11 C 11 1.9255 1.100 -2.360745 1.776820 -0.000000 12 O 12 1.7500 1.100 -3.495945 1.317873 -0.000000 13 H 13 1.4430 1.100 -2.202597 2.876514 0.000000 14 H 14 1.4430 1.100 0.168325 2.714718 0.000000 15 H 15 1.4430 1.100 2.269706 1.376789 0.000000 16 H 16 1.4430 1.100 3.525338 -2.847688 0.000000 17 H 17 1.4430 1.100 1.986218 -2.979020 0.895749 18 H 18 1.4430 1.100 1.986218 -2.979020 -0.895749 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.39D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000225 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1179 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1453 823. Error on total polarization charges = 0.00711 SCF Done: E(RB3LYP) = -460.106514777 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000010944 0.000000000 -0.000031851 2 8 -0.000010192 0.000000000 -0.000034046 3 6 0.000018499 0.000000000 -0.000061529 4 6 0.000010500 0.000000000 0.000049359 5 6 -0.000013424 -0.000000000 0.000011402 6 6 0.000035072 -0.000000000 -0.000067950 7 6 0.000000449 -0.000000000 0.000064039 8 6 -0.000010710 -0.000000000 0.000014850 9 1 0.000001157 0.000000000 0.000002731 10 1 -0.000020229 0.000000000 -0.000010503 11 6 -0.000085573 0.000000000 0.000076342 12 8 0.000018960 -0.000000000 -0.000001911 13 1 0.000016861 -0.000000000 -0.000060400 14 1 0.000017246 0.000000000 -0.000000925 15 1 0.000004639 0.000000000 -0.000013433 16 1 0.000005026 0.000000000 0.000031224 17 1 0.000000388 -0.000000893 0.000016301 18 1 0.000000388 0.000000893 0.000016301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085573 RMS 0.000027106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063105 RMS 0.000016480 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= -1.75D-06 DEPred=-1.68D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-03 DXNew= 9.2203D-01 9.0154D-03 Trust test= 1.04D+00 RLast= 3.01D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 1 0 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 0.09738 0.10313 Eigenvalues --- 0.14318 0.15520 0.15996 0.16000 0.16000 Eigenvalues --- 0.16015 0.16099 0.16529 0.21045 0.21682 Eigenvalues --- 0.22046 0.23054 0.24182 0.25336 0.29471 Eigenvalues --- 0.29952 0.33470 0.34378 0.34673 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34875 0.35159 Eigenvalues --- 0.37261 0.38638 0.39559 0.41600 0.43285 Eigenvalues --- 0.46721 0.53846 0.77369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.30660677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04194 -0.04373 0.00180 Iteration 1 RMS(Cart)= 0.00013120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70207 -0.00004 -0.00001 -0.00009 -0.00011 2.70196 R2 2.06041 -0.00001 -0.00000 -0.00003 -0.00003 2.06038 R3 2.07050 -0.00001 -0.00000 -0.00002 -0.00002 2.07048 R4 2.07050 -0.00001 -0.00000 -0.00002 -0.00002 2.07048 R5 2.55825 -0.00000 -0.00011 0.00007 -0.00004 2.55821 R6 2.65998 0.00004 -0.00001 0.00011 0.00011 2.66009 R7 2.66030 -0.00003 -0.00001 -0.00006 -0.00006 2.66024 R8 2.61738 -0.00001 0.00001 -0.00003 -0.00002 2.61736 R9 2.05090 -0.00001 0.00000 -0.00003 -0.00002 2.05087 R10 2.65920 -0.00001 0.00002 -0.00002 0.00000 2.65920 R11 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 R12 2.65326 -0.00005 0.00001 -0.00012 -0.00011 2.65315 R13 2.77232 -0.00003 0.00001 -0.00012 -0.00011 2.77221 R14 2.62501 -0.00001 0.00001 -0.00002 -0.00001 2.62500 R15 2.05205 -0.00001 0.00000 -0.00003 -0.00003 2.05202 R16 2.04735 -0.00000 0.00000 -0.00001 -0.00000 2.04734 R17 2.31390 0.00002 -0.00000 0.00004 0.00004 2.31394 R18 2.09950 -0.00006 -0.00000 -0.00018 -0.00018 2.09932 A1 1.84384 -0.00004 0.00002 -0.00026 -0.00024 1.84360 A2 1.94033 -0.00001 -0.00001 -0.00006 -0.00007 1.94026 A3 1.94033 -0.00001 -0.00001 -0.00006 -0.00007 1.94026 A4 1.91189 0.00002 0.00000 0.00012 0.00012 1.91200 A5 1.91189 0.00002 0.00000 0.00012 0.00012 1.91200 A6 1.91426 0.00002 -0.00001 0.00014 0.00013 1.91439 A7 2.07476 0.00000 -0.00002 0.00006 0.00004 2.07480 A8 2.01749 0.00000 -0.00001 0.00002 0.00001 2.01749 A9 2.17066 0.00001 0.00000 0.00003 0.00003 2.17069 A10 2.09504 -0.00001 0.00001 -0.00005 -0.00004 2.09500 A11 2.09210 -0.00000 -0.00000 0.00001 0.00000 2.09210 A12 2.07078 -0.00001 -0.00002 -0.00007 -0.00008 2.07069 A13 2.12031 0.00001 0.00002 0.00006 0.00008 2.12039 A14 2.10646 -0.00001 0.00000 -0.00003 -0.00002 2.10643 A15 2.08954 0.00002 0.00001 0.00013 0.00014 2.08968 A16 2.08719 -0.00002 -0.00001 -0.00010 -0.00012 2.08707 A17 2.07626 0.00001 -0.00001 0.00003 0.00002 2.07628 A18 2.09445 -0.00005 -0.00002 -0.00018 -0.00020 2.09425 A19 2.11248 0.00004 0.00003 0.00015 0.00018 2.11266 A20 2.11263 0.00001 0.00001 0.00002 0.00003 2.11266 A21 2.07329 0.00002 0.00000 0.00012 0.00012 2.07341 A22 2.09726 -0.00002 -0.00001 -0.00014 -0.00015 2.09711 A23 2.08389 0.00000 -0.00000 0.00001 0.00001 2.08390 A24 2.10957 -0.00000 -0.00001 -0.00000 -0.00001 2.10956 A25 2.08972 -0.00000 0.00001 -0.00001 -0.00000 2.08972 A26 2.18605 -0.00000 -0.00000 -0.00001 -0.00001 2.18604 A27 1.99931 0.00001 0.00001 0.00007 0.00008 1.99940 A28 2.09782 -0.00001 -0.00001 -0.00006 -0.00007 2.09775 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06901 -0.00000 0.00001 -0.00005 -0.00004 -1.06904 D3 1.06901 0.00000 -0.00001 0.00005 0.00004 1.06904 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 -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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.153254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4299 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3538 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4078 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0876 -DE/DX = 0.0 ! ! R12 R(6,7) 1.404 -DE/DX = 0.0 ! ! R13 R(6,11) 1.467 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2245 -DE/DX = 0.0 ! ! R18 R(11,13) 1.111 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 105.6443 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1725 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1725 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.543 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.543 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.6792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8752 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.3698 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0367 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8682 -DE/DX = 0.0 ! ! A12 A(3,4,15) 118.6468 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.4849 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6911 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.7219 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.587 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.9608 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.0031 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.0361 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.045 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.7906 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.1644 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3981 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.8695 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7324 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2512 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5522 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.1965 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.2497 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.2497 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -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) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 180.0 -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 0.062943 -0.000000 0.154686 2 8 0 0.128531 -0.000000 1.583053 3 6 0 1.342730 -0.000000 2.181727 4 6 0 1.326698 -0.000000 3.589236 5 6 0 2.519849 -0.000000 4.292641 6 6 0 3.753118 0.000000 3.614979 7 6 0 3.757350 0.000000 2.210943 8 6 0 2.569392 0.000000 1.490986 9 1 0 2.597476 0.000000 0.407941 10 1 0 4.710590 0.000000 1.690834 11 6 0 5.007862 0.000000 4.375144 12 8 0 6.130429 0.000000 3.886108 13 1 0 4.879076 -0.000000 5.478662 14 1 0 2.504684 -0.000000 5.380105 15 1 0 0.368395 -0.000000 4.098651 16 1 0 -0.999367 -0.000000 -0.090865 17 1 0 0.535706 0.895749 -0.263166 18 1 0 0.535706 -0.895749 -0.263166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429872 0.000000 3 C 2.397238 1.353769 0.000000 4 C 3.659674 2.336745 1.407601 0.000000 5 C 4.812385 3.613899 2.416933 1.385058 0.000000 6 C 5.058756 4.155281 2.804315 2.426557 1.407188 7 C 4.228100 3.682740 2.414797 2.794238 2.421751 8 C 2.840419 2.442597 1.407772 2.438636 2.802093 9 H 2.547154 2.734333 2.172718 3.425714 3.885475 10 H 4.894933 4.583327 3.403448 3.880034 3.401286 11 C 6.501114 5.621712 4.271331 3.764123 2.489380 12 O 7.123053 6.428596 5.082025 4.812896 3.633395 13 H 7.179126 6.143570 4.834824 4.023595 2.640568 14 H 5.767764 4.479254 3.402905 2.143563 1.087571 15 H 3.955776 2.527008 2.150332 1.085287 2.160182 16 H 1.090321 2.018454 3.263448 4.353588 5.621388 17 H 1.095660 2.092052 2.726014 4.033489 5.049214 18 H 1.095660 2.092052 2.726014 4.033489 5.049214 6 7 8 9 10 6 C 0.000000 7 C 1.404043 0.000000 8 C 2.431575 1.389094 0.000000 9 H 3.408900 2.143857 1.083409 0.000000 10 H 2.149207 1.085900 2.150504 2.472057 0.000000 11 C 1.467049 2.499509 3.776838 4.642053 2.700721 12 O 2.392722 2.904769 4.291572 4.957762 2.614416 13 H 2.177406 3.454889 4.608275 5.560387 3.791574 14 H 2.162003 3.407751 3.889658 4.973030 4.298459 15 H 3.419106 3.879235 3.412375 4.311629 4.965103 16 H 6.026558 5.284381 3.903626 3.631266 5.981477 17 H 5.118018 4.159636 2.831129 2.345985 4.695757 18 H 5.118018 4.159636 2.831129 2.345985 4.695757 11 12 13 14 15 11 C 0.000000 12 O 1.224464 0.000000 13 H 1.111008 2.025367 0.000000 14 H 2.697378 3.921486 2.376436 0.000000 15 H 4.647699 5.765953 4.717062 2.491156 0.000000 16 H 7.485455 8.163964 8.097884 6.496915 4.407133 17 H 6.505110 7.022803 7.255054 6.043654 4.455985 18 H 6.505110 7.022803 7.255054 6.043654 4.455985 16 17 18 16 H 0.000000 17 H 1.785638 0.000000 18 H 1.785638 1.791498 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 2.469947 -2.573915 0.000000 2 8 0 2.442448 -1.144308 0.000000 3 6 0 1.244634 -0.513489 0.000000 4 6 0 1.298169 0.893093 0.000000 5 6 0 0.124186 1.628044 0.000000 6 6 0 -1.126704 0.983488 0.000000 7 6 0 -1.168350 -0.419937 0.000000 8 6 0 0.000000 -1.171296 0.000000 9 1 0 -0.056936 -2.253207 0.000000 10 1 0 -2.135112 -0.914459 0.000000 11 6 0 -2.360745 1.776820 0.000000 12 8 0 -3.495945 1.317873 0.000000 13 1 0 -2.202597 2.876514 0.000000 14 1 0 0.168325 2.714718 0.000000 15 1 0 2.269706 1.376789 0.000000 16 1 0 3.525338 -2.847688 0.000000 17 1 0 1.986218 -2.979020 0.895749 18 1 0 1.986218 -2.979020 -0.895749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1522242 0.7133717 0.6111617 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19277 -19.14328 -10.27354 -10.26751 -10.24138 Alpha occ. eigenvalues -- -10.20794 -10.20658 -10.20018 -10.19765 -10.19740 Alpha occ. eigenvalues -- -1.07769 -1.03620 -0.86512 -0.77456 -0.76232 Alpha occ. eigenvalues -- -0.71184 -0.64210 -0.61640 -0.57359 -0.54005 Alpha occ. eigenvalues -- -0.50576 -0.47921 -0.47412 -0.45617 -0.44131 Alpha occ. eigenvalues -- -0.43468 -0.41449 -0.40541 -0.39454 -0.37802 Alpha occ. eigenvalues -- -0.36857 -0.33511 -0.32638 -0.26659 -0.25687 Alpha occ. eigenvalues -- -0.23403 Alpha virt. eigenvalues -- -0.05753 -0.01222 0.04843 0.09555 0.10702 Alpha virt. eigenvalues -- 0.12709 0.13489 0.15725 0.16098 0.16651 Alpha virt. eigenvalues -- 0.17193 0.18123 0.19327 0.24063 0.25971 Alpha virt. eigenvalues -- 0.27014 0.31994 0.34354 0.36270 0.37099 Alpha virt. eigenvalues -- 0.48788 0.49762 0.49933 0.51239 0.52943 Alpha virt. eigenvalues -- 0.54585 0.55777 0.55989 0.56430 0.58181 Alpha virt. eigenvalues -- 0.58607 0.59070 0.61515 0.63613 0.64673 Alpha virt. eigenvalues -- 0.65425 0.69496 0.69878 0.73888 0.77313 Alpha virt. eigenvalues -- 0.80491 0.81504 0.82114 0.83989 0.84741 Alpha virt. eigenvalues -- 0.86191 0.86308 0.87478 0.90487 0.93185 Alpha virt. eigenvalues -- 0.94670 0.96527 0.98203 0.98527 1.01593 Alpha virt. eigenvalues -- 1.02153 1.03689 1.09565 1.10908 1.14676 Alpha virt. eigenvalues -- 1.16419 1.22837 1.23255 1.25982 1.31111 Alpha virt. eigenvalues -- 1.33834 1.36525 1.36840 1.39680 1.43213 Alpha virt. eigenvalues -- 1.44158 1.47994 1.48868 1.51172 1.53940 Alpha virt. eigenvalues -- 1.59818 1.67944 1.75277 1.75361 1.76393 Alpha virt. eigenvalues -- 1.79541 1.81559 1.84773 1.88394 1.92187 Alpha virt. eigenvalues -- 1.92875 1.96488 1.97924 2.02211 2.03849 Alpha virt. eigenvalues -- 2.04703 2.06956 2.09681 2.11138 2.13095 Alpha virt. eigenvalues -- 2.14326 2.22189 2.24032 2.29979 2.31076 Alpha virt. eigenvalues -- 2.32607 2.33434 2.33832 2.36488 2.51250 Alpha virt. eigenvalues -- 2.53512 2.54005 2.58779 2.63403 2.67433 Alpha virt. eigenvalues -- 2.68289 2.71922 2.75942 2.80987 2.90980 Alpha virt. eigenvalues -- 2.95555 2.97227 3.04570 3.19578 3.41863 Alpha virt. eigenvalues -- 3.89711 4.03240 4.08243 4.10651 4.16616 Alpha virt. eigenvalues -- 4.24816 4.30523 4.34942 4.48956 4.75135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916741 0.232074 -0.041713 0.004119 -0.000133 0.000002 2 O 0.232074 8.200257 0.289583 -0.056157 0.003238 0.000133 3 C -0.041713 0.289583 4.508649 0.528638 -0.017856 -0.031006 4 C 0.004119 -0.056157 0.528638 5.001336 0.513526 -0.024477 5 C -0.000133 0.003238 -0.017856 0.513526 5.007272 0.480045 6 C 0.000002 0.000133 -0.031006 -0.024477 0.480045 5.016275 7 C 0.000245 0.004019 -0.001503 -0.035855 -0.057634 0.481803 8 C -0.004969 -0.059573 0.456368 -0.062276 -0.039636 -0.029048 9 H 0.006397 -0.007501 -0.042255 0.004076 0.000613 0.003023 10 H -0.000003 -0.000047 0.002789 0.000410 0.006329 -0.045683 11 C 0.000000 0.000000 -0.000044 0.004584 -0.031301 0.293044 12 O 0.000000 -0.000000 -0.000009 -0.000085 0.003253 -0.080002 13 H 0.000000 -0.000000 -0.000042 0.000045 -0.000336 -0.114249 14 H 0.000003 -0.000055 0.003769 -0.038966 0.357014 -0.043931 15 H -0.000200 0.000281 -0.037917 0.350335 -0.036600 0.003506 16 H 0.385727 -0.031478 0.002997 -0.000121 0.000004 -0.000000 17 H 0.367874 -0.033031 -0.004287 0.000043 0.000003 -0.000003 18 H 0.367874 -0.033031 -0.004287 0.000043 0.000003 -0.000003 7 8 9 10 11 12 1 C 0.000245 -0.004969 0.006397 -0.000003 0.000000 0.000000 2 O 0.004019 -0.059573 -0.007501 -0.000047 0.000000 -0.000000 3 C -0.001503 0.456368 -0.042255 0.002789 -0.000044 -0.000009 4 C -0.035855 -0.062276 0.004076 0.000410 0.004584 -0.000085 5 C -0.057634 -0.039636 0.000613 0.006329 -0.031301 0.003253 6 C 0.481803 -0.029048 0.003023 -0.045683 0.293044 -0.080002 7 C 5.032160 0.458578 -0.035776 0.352445 -0.038606 0.003567 8 C 0.458578 5.133167 0.360433 -0.035420 0.007711 0.000855 9 H -0.035776 0.360433 0.544940 -0.004389 -0.000125 0.000002 10 H 0.352445 -0.035420 -0.004389 0.555764 -0.008647 0.013492 11 C -0.038606 0.007711 -0.000125 -0.008647 4.701976 0.540412 12 O 0.003567 0.000855 0.000002 0.013492 0.540412 8.047358 13 H 0.009032 0.000008 0.000002 0.000589 0.354118 -0.058996 14 H 0.006062 0.000177 0.000014 -0.000142 -0.006488 0.000067 15 H 0.000025 0.007000 -0.000131 0.000016 -0.000087 0.000000 16 H 0.000000 0.000229 -0.000082 -0.000000 -0.000000 0.000000 17 H -0.000117 0.003822 0.001494 0.000002 0.000000 0.000000 18 H -0.000117 0.003822 0.001494 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000003 -0.000200 0.385727 0.367874 0.367874 2 O -0.000000 -0.000055 0.000281 -0.031478 -0.033031 -0.033031 3 C -0.000042 0.003769 -0.037917 0.002997 -0.004287 -0.004287 4 C 0.000045 -0.038966 0.350335 -0.000121 0.000043 0.000043 5 C -0.000336 0.357014 -0.036600 0.000004 0.000003 0.000003 6 C -0.114249 -0.043931 0.003506 -0.000000 -0.000003 -0.000003 7 C 0.009032 0.006062 0.000025 0.000000 -0.000117 -0.000117 8 C 0.000008 0.000177 0.007000 0.000229 0.003822 0.003822 9 H 0.000002 0.000014 -0.000131 -0.000082 0.001494 0.001494 10 H 0.000589 -0.000142 0.000016 -0.000000 0.000002 0.000002 11 C 0.354118 -0.006488 -0.000087 -0.000000 0.000000 0.000000 12 O -0.058996 0.000067 0.000000 0.000000 0.000000 0.000000 13 H 0.681337 0.008801 0.000005 0.000000 -0.000000 -0.000000 14 H 0.008801 0.555508 -0.005364 -0.000000 -0.000000 -0.000000 15 H 0.000005 -0.005364 0.560771 -0.000027 0.000026 0.000026 16 H 0.000000 -0.000000 -0.000027 0.514351 -0.029090 -0.029090 17 H -0.000000 -0.000000 0.000026 -0.029090 0.561794 -0.042886 18 H -0.000000 -0.000000 0.000026 -0.029090 -0.042886 0.561794 Mulliken charges: 1 1 C -0.234037 2 O -0.508713 3 C 0.388126 4 C -0.189216 5 C -0.187803 6 C 0.090574 7 C -0.178329 8 C -0.201248 9 H 0.167770 10 H 0.162495 11 C 0.183453 12 O -0.469914 13 H 0.119685 14 H 0.163531 15 H 0.158335 16 H 0.186580 17 H 0.174355 18 H 0.174355 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301253 2 O -0.508713 3 C 0.388126 4 C -0.030881 5 C -0.024272 6 C 0.090574 7 C -0.015834 8 C -0.033478 11 C 0.303138 12 O -0.469914 Electronic spatial extent (au): = 1762.0807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5973 Y= -2.2867 Z= -0.0000 Tot= 5.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1389 YY= -43.2340 ZZ= -59.1427 XY= -0.0179 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9671 YY= 14.9379 ZZ= -0.9708 XY= -0.0179 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.2554 YYY= -14.4347 ZZZ= -0.0000 XYY= 20.4887 XXY= -34.1720 XXZ= 0.0000 XZZ= -0.7631 YZZ= -2.4214 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1578.0328 YYYY= -732.8047 ZZZZ= -63.4346 XXXY= 381.8513 XXXZ= 0.0000 YYYX= 264.6203 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.0314 XXZZ= -231.1108 YYZZ= -151.9330 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 104.5827 N-N= 4.802934829419D+02 E-N=-2.032032214780D+03 KE= 4.558349369274D+02 Symmetry A' KE= 4.390928706324D+02 Symmetry A" KE= 1.674206629506D+01 B after Tr= -0.033601 -0.000000 0.028032 Rot= 0.999998 0.000000 -0.001772 0.000000 Ang= -0.20 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,B9,8,A8,3,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,B13,6,A12,7,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=1.42987171 B2=1.35376895 B3=1.40760076 B4=1.38505849 B5=1.40718769 B6=1.40404311 B7=1.38909412 B8=1.08340866 B9=1.08590045 B10=1.4670491 B11=1.22446435 B12=1.11100764 B13=1.08757051 B14=1.08528703 B15=1.09032103 B16=1.09566001 B17=1.09566001 A1=118.87515221 A2=115.59351266 A3=119.86823885 A4=120.69108083 A5=118.96079978 A6=121.04504619 A7=119.73238458 A8=120.16437071 A9=120.00306847 A10=125.25124768 A11=114.55224654 A12=119.58702027 A13=118.64681415 A14=105.64428081 A15=111.17246101 A16=111.17246101 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=180. D14=-61.24966023 D15=61.24966023 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\29-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Connec tivity\\C8H8O2 4-formylanisole in ethanol\\0,1\C,0.0629434458,0.,0.154 686057\O,0.1285307586,0.,1.5830527464\C,1.3427298944,0.,2.1817269764\C ,1.3266977446,0.,3.5892364302\C,2.51984883,0.,4.2926406676\C,3.7531177 63,0.,3.6149792877\C,3.7573501749,0.,2.2109425548\C,2.5693918343,0.,1. 4909859829\H,2.5974757518,0.,0.4079413787\H,4.7105901348,0.,1.69083355 43\C,5.0078617725,0.,4.3751441019\O,6.130428811,0.,3.8861081195\H,4.87 90755301,0.,5.4786621528\H,2.5046841732,0.,5.3801054434\H,0.3683947654 ,0.,4.0986511286\H,-0.9993674672,0.,-0.0908653261\H,0.5357061053,0.895 7490081,-0.2631656272\H,0.5357061053,-0.8957490081,-0.2631656272\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-460.1065148\RMSD=4.512e-09\RMSF=2. 711e-05\Dipole=-1.8320336,0.,-0.8511356\Quadrupole=-10.3681908,-0.7217 692,11.08996,0.,0.5857844,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 19 minutes 41.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:46:43 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556521/Gau-10601.chk" --------------------------------- C8H8O2 4-formylanisole in ethanol --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0629434458,0.,0.154686057 O,0,0.1285307586,0.,1.5830527464 C,0,1.3427298944,0.,2.1817269764 C,0,1.3266977446,0.,3.5892364302 C,0,2.51984883,0.,4.2926406676 C,0,3.753117763,0.,3.6149792877 C,0,3.7573501749,0.,2.2109425548 C,0,2.5693918343,0.,1.4909859829 H,0,2.5974757518,0.,0.4079413787 H,0,4.7105901348,0.,1.6908335543 C,0,5.0078617725,0.,4.3751441019 O,0,6.130428811,0.,3.8861081195 H,0,4.8790755301,0.,5.4786621528 H,0,2.5046841732,0.,5.3801054434 H,0,0.3683947654,0.,4.0986511286 H,0,-0.9993674672,0.,-0.0908653261 H,0,0.5357061053,0.8957490081,-0.2631656272 H,0,0.5357061053,-0.8957490081,-0.2631656272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4299 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3538 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4076 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4078 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3851 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4072 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.404 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.467 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3891 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2245 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.111 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 105.6443 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1725 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.1725 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.543 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.543 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.6792 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8752 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.5935 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.3698 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.0367 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.8682 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 118.6468 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 121.4849 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.6911 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.7219 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.587 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.9608 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.0031 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.0361 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.045 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.7906 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.1644 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3981 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.8695 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.7324 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 125.2512 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.5522 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.1965 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.2497 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 61.2497 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 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) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) 180.0 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 0.062943 0.000000 0.154686 2 8 0 0.128531 0.000000 1.583053 3 6 0 1.342730 0.000000 2.181727 4 6 0 1.326698 0.000000 3.589236 5 6 0 2.519849 0.000000 4.292641 6 6 0 3.753118 0.000000 3.614979 7 6 0 3.757350 0.000000 2.210943 8 6 0 2.569392 0.000000 1.490986 9 1 0 2.597476 0.000000 0.407941 10 1 0 4.710590 0.000000 1.690834 11 6 0 5.007862 0.000000 4.375144 12 8 0 6.130429 0.000000 3.886108 13 1 0 4.879076 0.000000 5.478662 14 1 0 2.504684 0.000000 5.380105 15 1 0 0.368395 0.000000 4.098651 16 1 0 -0.999367 0.000000 -0.090865 17 1 0 0.535706 0.895749 -0.263166 18 1 0 0.535706 -0.895749 -0.263166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429872 0.000000 3 C 2.397238 1.353769 0.000000 4 C 3.659674 2.336745 1.407601 0.000000 5 C 4.812385 3.613899 2.416933 1.385058 0.000000 6 C 5.058756 4.155281 2.804315 2.426557 1.407188 7 C 4.228100 3.682740 2.414797 2.794238 2.421751 8 C 2.840419 2.442597 1.407772 2.438636 2.802093 9 H 2.547154 2.734333 2.172718 3.425714 3.885475 10 H 4.894933 4.583327 3.403448 3.880034 3.401286 11 C 6.501114 5.621712 4.271331 3.764123 2.489380 12 O 7.123053 6.428596 5.082025 4.812896 3.633395 13 H 7.179126 6.143570 4.834824 4.023595 2.640568 14 H 5.767764 4.479254 3.402905 2.143563 1.087571 15 H 3.955776 2.527008 2.150332 1.085287 2.160182 16 H 1.090321 2.018454 3.263448 4.353588 5.621388 17 H 1.095660 2.092052 2.726014 4.033489 5.049214 18 H 1.095660 2.092052 2.726014 4.033489 5.049214 6 7 8 9 10 6 C 0.000000 7 C 1.404043 0.000000 8 C 2.431575 1.389094 0.000000 9 H 3.408900 2.143857 1.083409 0.000000 10 H 2.149207 1.085900 2.150504 2.472057 0.000000 11 C 1.467049 2.499509 3.776838 4.642053 2.700721 12 O 2.392722 2.904769 4.291572 4.957762 2.614416 13 H 2.177406 3.454889 4.608275 5.560387 3.791574 14 H 2.162003 3.407751 3.889658 4.973030 4.298459 15 H 3.419106 3.879235 3.412375 4.311629 4.965103 16 H 6.026558 5.284381 3.903626 3.631266 5.981477 17 H 5.118018 4.159636 2.831129 2.345985 4.695757 18 H 5.118018 4.159636 2.831129 2.345985 4.695757 11 12 13 14 15 11 C 0.000000 12 O 1.224464 0.000000 13 H 1.111008 2.025367 0.000000 14 H 2.697378 3.921486 2.376436 0.000000 15 H 4.647699 5.765953 4.717062 2.491156 0.000000 16 H 7.485455 8.163964 8.097884 6.496915 4.407133 17 H 6.505110 7.022803 7.255054 6.043654 4.455985 18 H 6.505110 7.022803 7.255054 6.043654 4.455985 16 17 18 16 H 0.000000 17 H 1.785638 0.000000 18 H 1.785638 1.791498 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 2.469947 -2.573915 0.000000 2 8 0 2.442448 -1.144308 0.000000 3 6 0 1.244634 -0.513489 0.000000 4 6 0 1.298169 0.893093 -0.000000 5 6 0 0.124186 1.628044 -0.000000 6 6 0 -1.126704 0.983488 -0.000000 7 6 0 -1.168350 -0.419937 -0.000000 8 6 0 0.000000 -1.171296 0.000000 9 1 0 -0.056936 -2.253207 0.000000 10 1 0 -2.135112 -0.914459 -0.000000 11 6 0 -2.360745 1.776820 -0.000000 12 8 0 -3.495945 1.317873 -0.000000 13 1 0 -2.202597 2.876514 -0.000000 14 1 0 0.168325 2.714718 -0.000000 15 1 0 2.269706 1.376789 -0.000000 16 1 0 3.525338 -2.847688 0.000000 17 1 0 1.986218 -2.979020 0.895749 18 1 0 1.986218 -2.979020 -0.895749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1522242 0.7133717 0.6111617 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.2934829419 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.469947 -2.573915 0.000000 2 O 2 1.7500 1.100 2.442448 -1.144308 0.000000 3 C 3 1.9255 1.100 1.244634 -0.513489 0.000000 4 C 4 1.9255 1.100 1.298169 0.893093 0.000000 5 C 5 1.9255 1.100 0.124186 1.628044 0.000000 6 C 6 1.9255 1.100 -1.126704 0.983488 -0.000000 7 C 7 1.9255 1.100 -1.168350 -0.419937 -0.000000 8 C 8 1.9255 1.100 0.000000 -1.171296 0.000000 9 H 9 1.4430 1.100 -0.056936 -2.253207 0.000000 10 H 10 1.4430 1.100 -2.135112 -0.914459 0.000000 11 C 11 1.9255 1.100 -2.360745 1.776820 -0.000000 12 O 12 1.7500 1.100 -3.495945 1.317873 -0.000000 13 H 13 1.4430 1.100 -2.202597 2.876514 -0.000000 14 H 14 1.4430 1.100 0.168325 2.714718 -0.000000 15 H 15 1.4430 1.100 2.269706 1.376789 -0.000000 16 H 16 1.4430 1.100 3.525338 -2.847688 0.000000 17 H 17 1.4430 1.100 1.986218 -2.979020 0.895749 18 H 18 1.4430 1.100 1.986218 -2.979020 -0.895749 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.39D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/556521/Gau-10601.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') Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1521 52. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1472 234. Error on total polarization charges = 0.00711 SCF Done: E(RB3LYP) = -460.106514777 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=147115940. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 8.67D-15 1.85D-09 XBig12= 2.03D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.67D-15 1.85D-09 XBig12= 3.66D+01 1.06D+00. 54 vectors produced by pass 2 Test12= 8.67D-15 1.85D-09 XBig12= 2.62D-01 8.59D-02. 54 vectors produced by pass 3 Test12= 8.67D-15 1.85D-09 XBig12= 9.08D-04 4.70D-03. 54 vectors produced by pass 4 Test12= 8.67D-15 1.85D-09 XBig12= 1.13D-06 1.24D-04. 37 vectors produced by pass 5 Test12= 8.67D-15 1.85D-09 XBig12= 7.96D-10 4.05D-06. 5 vectors produced by pass 6 Test12= 8.67D-15 1.85D-09 XBig12= 5.62D-13 8.72D-08. 2 vectors produced by pass 7 Test12= 8.67D-15 1.85D-09 XBig12= 4.07D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.79D-15 Solved reduced A of dimension 314 with 54 vectors. Isotropic polarizability for W= 0.000000 119.17 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19277 -19.14328 -10.27354 -10.26751 -10.24138 Alpha occ. eigenvalues -- -10.20794 -10.20658 -10.20018 -10.19765 -10.19740 Alpha occ. eigenvalues -- -1.07769 -1.03620 -0.86512 -0.77456 -0.76232 Alpha occ. eigenvalues -- -0.71184 -0.64210 -0.61640 -0.57359 -0.54005 Alpha occ. eigenvalues -- -0.50576 -0.47921 -0.47412 -0.45617 -0.44131 Alpha occ. eigenvalues -- -0.43468 -0.41449 -0.40541 -0.39454 -0.37802 Alpha occ. eigenvalues -- -0.36857 -0.33511 -0.32638 -0.26659 -0.25687 Alpha occ. eigenvalues -- -0.23403 Alpha virt. eigenvalues -- -0.05753 -0.01222 0.04843 0.09555 0.10702 Alpha virt. eigenvalues -- 0.12709 0.13489 0.15725 0.16098 0.16651 Alpha virt. eigenvalues -- 0.17193 0.18123 0.19327 0.24063 0.25971 Alpha virt. eigenvalues -- 0.27014 0.31994 0.34354 0.36270 0.37099 Alpha virt. eigenvalues -- 0.48788 0.49762 0.49933 0.51239 0.52943 Alpha virt. eigenvalues -- 0.54585 0.55777 0.55989 0.56430 0.58181 Alpha virt. eigenvalues -- 0.58607 0.59070 0.61515 0.63613 0.64673 Alpha virt. eigenvalues -- 0.65425 0.69496 0.69878 0.73888 0.77313 Alpha virt. eigenvalues -- 0.80491 0.81504 0.82114 0.83989 0.84741 Alpha virt. eigenvalues -- 0.86191 0.86308 0.87478 0.90487 0.93185 Alpha virt. eigenvalues -- 0.94670 0.96527 0.98203 0.98527 1.01593 Alpha virt. eigenvalues -- 1.02153 1.03689 1.09565 1.10908 1.14676 Alpha virt. eigenvalues -- 1.16419 1.22837 1.23255 1.25982 1.31111 Alpha virt. eigenvalues -- 1.33834 1.36525 1.36840 1.39680 1.43213 Alpha virt. eigenvalues -- 1.44158 1.47994 1.48868 1.51172 1.53940 Alpha virt. eigenvalues -- 1.59818 1.67944 1.75277 1.75361 1.76393 Alpha virt. eigenvalues -- 1.79541 1.81559 1.84773 1.88394 1.92187 Alpha virt. eigenvalues -- 1.92875 1.96488 1.97924 2.02211 2.03849 Alpha virt. eigenvalues -- 2.04703 2.06956 2.09681 2.11138 2.13095 Alpha virt. eigenvalues -- 2.14326 2.22189 2.24032 2.29979 2.31076 Alpha virt. eigenvalues -- 2.32607 2.33434 2.33832 2.36488 2.51250 Alpha virt. eigenvalues -- 2.53512 2.54005 2.58779 2.63403 2.67433 Alpha virt. eigenvalues -- 2.68289 2.71922 2.75942 2.80987 2.90980 Alpha virt. eigenvalues -- 2.95555 2.97227 3.04570 3.19578 3.41863 Alpha virt. eigenvalues -- 3.89711 4.03240 4.08243 4.10651 4.16616 Alpha virt. eigenvalues -- 4.24816 4.30523 4.34942 4.48956 4.75135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916741 0.232074 -0.041713 0.004119 -0.000133 0.000002 2 O 0.232074 8.200257 0.289583 -0.056157 0.003238 0.000133 3 C -0.041713 0.289583 4.508648 0.528638 -0.017856 -0.031006 4 C 0.004119 -0.056157 0.528638 5.001335 0.513526 -0.024477 5 C -0.000133 0.003238 -0.017856 0.513526 5.007271 0.480045 6 C 0.000002 0.000133 -0.031006 -0.024477 0.480045 5.016275 7 C 0.000245 0.004019 -0.001503 -0.035855 -0.057634 0.481803 8 C -0.004969 -0.059573 0.456368 -0.062276 -0.039636 -0.029048 9 H 0.006397 -0.007501 -0.042255 0.004076 0.000613 0.003023 10 H -0.000003 -0.000047 0.002789 0.000410 0.006329 -0.045683 11 C 0.000000 0.000000 -0.000044 0.004584 -0.031301 0.293044 12 O 0.000000 -0.000000 -0.000009 -0.000085 0.003253 -0.080002 13 H 0.000000 -0.000000 -0.000042 0.000045 -0.000336 -0.114249 14 H 0.000003 -0.000055 0.003769 -0.038966 0.357014 -0.043931 15 H -0.000200 0.000281 -0.037917 0.350335 -0.036600 0.003506 16 H 0.385727 -0.031478 0.002997 -0.000121 0.000004 -0.000000 17 H 0.367874 -0.033031 -0.004287 0.000043 0.000003 -0.000003 18 H 0.367874 -0.033031 -0.004287 0.000043 0.000003 -0.000003 7 8 9 10 11 12 1 C 0.000245 -0.004969 0.006397 -0.000003 0.000000 0.000000 2 O 0.004019 -0.059573 -0.007501 -0.000047 0.000000 -0.000000 3 C -0.001503 0.456368 -0.042255 0.002789 -0.000044 -0.000009 4 C -0.035855 -0.062276 0.004076 0.000410 0.004584 -0.000085 5 C -0.057634 -0.039636 0.000613 0.006329 -0.031301 0.003253 6 C 0.481803 -0.029048 0.003023 -0.045683 0.293044 -0.080002 7 C 5.032161 0.458578 -0.035776 0.352445 -0.038606 0.003567 8 C 0.458578 5.133166 0.360433 -0.035420 0.007711 0.000855 9 H -0.035776 0.360433 0.544940 -0.004389 -0.000125 0.000002 10 H 0.352445 -0.035420 -0.004389 0.555764 -0.008647 0.013492 11 C -0.038606 0.007711 -0.000125 -0.008647 4.701976 0.540412 12 O 0.003567 0.000855 0.000002 0.013492 0.540412 8.047357 13 H 0.009032 0.000008 0.000002 0.000589 0.354118 -0.058996 14 H 0.006062 0.000177 0.000014 -0.000142 -0.006488 0.000067 15 H 0.000025 0.007000 -0.000131 0.000016 -0.000087 0.000000 16 H 0.000000 0.000229 -0.000082 -0.000000 -0.000000 0.000000 17 H -0.000117 0.003822 0.001494 0.000002 0.000000 0.000000 18 H -0.000117 0.003822 0.001494 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000003 -0.000200 0.385727 0.367874 0.367874 2 O -0.000000 -0.000055 0.000281 -0.031478 -0.033031 -0.033031 3 C -0.000042 0.003769 -0.037917 0.002997 -0.004287 -0.004287 4 C 0.000045 -0.038966 0.350335 -0.000121 0.000043 0.000043 5 C -0.000336 0.357014 -0.036600 0.000004 0.000003 0.000003 6 C -0.114249 -0.043931 0.003506 -0.000000 -0.000003 -0.000003 7 C 0.009032 0.006062 0.000025 0.000000 -0.000117 -0.000117 8 C 0.000008 0.000177 0.007000 0.000229 0.003822 0.003822 9 H 0.000002 0.000014 -0.000131 -0.000082 0.001494 0.001494 10 H 0.000589 -0.000142 0.000016 -0.000000 0.000002 0.000002 11 C 0.354118 -0.006488 -0.000087 -0.000000 0.000000 0.000000 12 O -0.058996 0.000067 0.000000 0.000000 0.000000 0.000000 13 H 0.681337 0.008801 0.000005 0.000000 -0.000000 -0.000000 14 H 0.008801 0.555508 -0.005364 -0.000000 -0.000000 -0.000000 15 H 0.000005 -0.005364 0.560771 -0.000027 0.000026 0.000026 16 H 0.000000 -0.000000 -0.000027 0.514351 -0.029090 -0.029090 17 H -0.000000 -0.000000 0.000026 -0.029090 0.561794 -0.042886 18 H -0.000000 -0.000000 0.000026 -0.029090 -0.042886 0.561794 Mulliken charges: 1 1 C -0.234038 2 O -0.508713 3 C 0.388127 4 C -0.189216 5 C -0.187802 6 C 0.090574 7 C -0.178329 8 C -0.201248 9 H 0.167770 10 H 0.162495 11 C 0.183453 12 O -0.469914 13 H 0.119685 14 H 0.163531 15 H 0.158335 16 H 0.186580 17 H 0.174355 18 H 0.174355 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301253 2 O -0.508713 3 C 0.388127 4 C -0.030881 5 C -0.024271 6 C 0.090574 7 C -0.015834 8 C -0.033478 11 C 0.303138 12 O -0.469914 APT charges: 1 1 C 0.668864 2 O -1.237339 3 C 1.013515 4 C -0.311674 5 C 0.251731 6 C -0.681102 7 C 0.238382 8 C -0.342958 9 H 0.058667 10 H 0.065291 11 C 1.383377 12 O -1.005195 13 H -0.101214 14 H 0.040383 15 H 0.052892 16 H -0.011404 17 H -0.041107 18 H -0.041107 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.575245 2 O -1.237339 3 C 1.013515 4 C -0.258782 5 C 0.292114 6 C -0.681102 7 C 0.303673 8 C -0.284291 11 C 1.282163 12 O -1.005195 Electronic spatial extent (au): = 1762.0807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5973 Y= -2.2867 Z= 0.0000 Tot= 5.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1389 YY= -43.2340 ZZ= -59.1427 XY= -0.0179 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9671 YY= 14.9379 ZZ= -0.9708 XY= -0.0179 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.2554 YYY= -14.4347 ZZZ= 0.0000 XYY= 20.4887 XXY= -34.1720 XXZ= 0.0000 XZZ= -0.7631 YZZ= -2.4214 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1578.0327 YYYY= -732.8046 ZZZZ= -63.4346 XXXY= 381.8513 XXXZ= 0.0000 YYYX= 264.6202 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.0313 XXZZ= -231.1108 YYZZ= -151.9330 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 104.5827 N-N= 4.802934829419D+02 E-N=-2.032032218044D+03 KE= 4.558349382012D+02 Symmetry A' KE= 4.390928714718D+02 Symmetry A" KE= 1.674206672939D+01 Exact polarizability: 169.305 -31.839 142.813 0.000 -0.000 45.388 Approx polarizability: 218.794 -28.909 166.084 -0.000 -0.000 56.072 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -10.7712 -4.6511 -0.0002 0.0001 0.0009 2.5569 Low frequencies --- 80.6320 117.9241 173.4442 Diagonal vibrational polarizability: 31.4054561 25.0338624 41.1778883 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 -- 80.6203 117.9207 173.4426 Red. masses -- 3.9921 4.4695 5.4489 Frc consts -- 0.0153 0.0366 0.0966 IR Inten -- 0.0287 17.0877 12.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.27 -0.00 -0.00 -0.19 0.30 0.06 -0.00 2 8 -0.00 0.00 0.00 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 -0.03 0.00 0.00 0.01 -0.08 -0.08 0.00 5 6 -0.00 -0.00 -0.02 0.00 0.00 -0.15 -0.09 -0.12 -0.00 6 6 -0.00 -0.00 -0.08 0.00 0.00 -0.17 -0.09 -0.13 -0.00 7 6 -0.00 -0.00 -0.23 0.00 0.00 -0.10 -0.06 -0.14 -0.00 8 6 -0.00 -0.00 -0.25 0.00 0.00 0.00 -0.02 -0.12 0.00 9 1 -0.00 -0.00 -0.34 0.00 0.00 0.04 0.02 -0.12 0.00 10 1 -0.00 -0.00 -0.31 0.00 0.00 -0.12 -0.04 -0.19 -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 0.21 0.00 -0.00 0.24 -0.08 0.37 0.00 13 1 0.00 0.00 0.15 -0.00 -0.00 -0.36 0.30 0.04 -0.00 14 1 -0.00 -0.00 0.08 0.00 0.00 -0.23 -0.12 -0.12 -0.00 15 1 -0.00 -0.00 0.06 0.00 0.00 0.06 -0.09 -0.06 0.00 16 1 0.00 0.00 0.50 -0.00 -0.00 -0.15 0.35 0.26 -0.00 17 1 -0.15 0.17 0.27 -0.10 -0.32 -0.38 0.37 -0.03 0.00 18 1 0.15 -0.17 0.27 0.10 0.32 -0.38 0.37 -0.03 -0.00 4 5 6 A" A" A' Frequencies -- 198.6869 238.5177 280.6707 Red. masses -- 2.4887 1.1985 3.5406 Frc consts -- 0.0579 0.0402 0.1643 IR Inten -- 2.0372 0.5760 2.1590 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 -0.17 -0.00 0.00 0.02 -0.02 -0.09 0.00 5 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.03 0.08 0.05 -0.00 6 6 -0.00 -0.00 0.06 -0.00 -0.00 0.04 0.03 0.14 -0.00 7 6 -0.00 -0.00 0.01 0.00 -0.00 0.06 -0.08 0.15 0.00 8 6 -0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.17 -0.00 0.00 9 1 0.00 -0.00 -0.01 0.00 -0.00 -0.06 -0.25 -0.00 0.00 10 1 -0.00 -0.00 0.06 0.00 -0.00 0.07 -0.14 0.27 0.00 11 6 0.00 0.00 0.21 -0.00 -0.00 -0.08 -0.02 0.05 -0.00 12 8 -0.00 0.00 -0.12 -0.00 0.00 0.02 0.06 -0.14 0.00 13 1 0.00 0.00 0.63 0.00 -0.00 -0.28 -0.18 0.08 -0.00 14 1 -0.00 -0.00 -0.10 -0.00 -0.00 0.01 0.19 0.05 -0.00 15 1 -0.00 -0.00 -0.27 -0.00 0.00 0.02 0.04 -0.21 0.00 16 1 0.00 0.00 0.29 -0.00 -0.00 0.57 0.34 0.27 0.00 17 1 -0.29 -0.13 -0.24 -0.47 0.01 -0.26 0.37 -0.14 0.00 18 1 0.29 0.13 -0.24 0.47 -0.01 -0.26 0.37 -0.14 -0.00 7 8 9 A" A' A" Frequencies -- 337.2754 371.4882 431.4825 Red. masses -- 3.3080 7.2680 3.1005 Frc consts -- 0.2217 0.5910 0.3401 IR Inten -- 8.0662 0.3927 0.6879 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 -0.21 0.02 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.14 -0.06 -0.02 -0.00 -0.00 -0.00 -0.23 5 6 0.00 0.00 0.09 0.01 -0.03 0.00 -0.00 0.00 0.23 6 6 -0.00 0.00 0.26 0.12 -0.15 0.00 0.00 0.00 0.02 7 6 0.00 0.00 0.11 -0.09 -0.13 0.00 -0.00 -0.00 -0.20 8 6 -0.00 0.00 -0.21 -0.13 -0.15 -0.00 -0.00 -0.00 0.20 9 1 -0.00 0.00 -0.36 -0.05 -0.15 -0.00 -0.00 -0.00 0.36 10 1 0.00 0.00 0.12 -0.15 -0.00 0.00 -0.00 0.00 -0.48 11 6 -0.00 0.00 -0.12 0.30 -0.06 -0.00 0.00 0.00 -0.05 12 8 -0.00 -0.00 0.01 0.31 -0.05 0.00 0.00 -0.00 0.03 13 1 -0.00 0.00 -0.65 0.36 -0.07 -0.00 0.00 -0.00 -0.17 14 1 0.00 0.00 0.07 -0.09 -0.03 -0.00 -0.00 0.00 0.49 15 1 0.00 0.00 -0.21 0.01 -0.17 0.00 -0.00 -0.00 -0.42 16 1 0.00 -0.00 -0.27 -0.14 0.26 -0.00 0.00 0.00 0.05 17 1 0.21 -0.07 0.10 -0.14 0.27 -0.00 -0.04 -0.02 -0.03 18 1 -0.21 0.07 0.10 -0.14 0.27 0.00 0.04 0.02 -0.03 10 11 12 A' A" A' Frequencies -- 516.2518 525.5912 606.0294 Red. masses -- 4.0445 2.5869 6.8878 Frc consts -- 0.6351 0.4210 1.4904 IR Inten -- 13.8577 8.9076 75.6227 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 -0.06 0.00 2 8 -0.18 -0.13 0.00 0.00 0.00 -0.07 0.29 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 0.00 0.22 -0.00 -0.00 0.00 0.01 -0.17 -0.06 0.00 5 6 -0.12 0.05 -0.00 -0.00 0.00 -0.11 -0.24 -0.15 -0.00 6 6 -0.02 -0.09 -0.00 0.00 -0.00 0.21 -0.20 0.03 -0.00 7 6 -0.05 -0.08 0.00 -0.00 -0.00 -0.11 -0.20 0.03 0.00 8 6 0.03 0.13 0.00 -0.00 -0.00 0.00 -0.06 0.14 -0.00 9 1 0.25 0.12 0.00 -0.00 -0.00 -0.40 -0.16 0.14 0.00 10 1 -0.02 -0.14 0.00 -0.00 0.00 -0.52 -0.13 -0.10 0.00 11 6 0.11 -0.04 0.00 0.00 -0.00 0.02 0.07 0.26 0.00 12 8 0.11 -0.01 -0.00 0.00 -0.00 -0.01 0.27 -0.12 -0.00 13 1 0.17 -0.04 0.00 0.00 0.00 -0.15 -0.05 0.27 0.00 14 1 -0.33 0.06 0.00 -0.00 0.00 -0.51 -0.22 -0.16 0.00 15 1 -0.06 0.35 0.00 -0.00 0.00 -0.38 -0.30 0.21 0.00 16 1 0.18 0.15 0.00 0.00 -0.00 0.01 -0.06 -0.36 -0.00 17 1 0.23 -0.33 0.01 -0.01 0.05 0.01 -0.11 0.08 -0.00 18 1 0.23 -0.33 -0.01 0.01 -0.05 0.01 -0.11 0.08 0.00 13 14 15 A' A" A' Frequencies -- 643.3290 724.6680 779.8096 Red. masses -- 7.0052 3.8296 4.6849 Frc consts -- 1.7082 1.1849 1.6785 IR Inten -- 2.7093 0.0201 13.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 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 -0.04 -0.23 -0.03 0.00 3 6 0.05 0.10 0.00 0.00 -0.00 0.29 0.01 0.01 -0.00 4 6 0.40 -0.01 -0.00 -0.00 -0.00 -0.14 0.02 -0.09 0.00 5 6 0.19 -0.34 0.00 -0.00 -0.00 0.18 -0.02 -0.20 -0.00 6 6 -0.04 -0.09 0.00 -0.00 0.00 -0.25 -0.11 0.05 0.00 7 6 -0.32 -0.04 -0.00 0.00 -0.00 0.18 0.20 -0.04 -0.00 8 6 -0.11 0.28 -0.00 0.00 -0.00 -0.15 0.19 -0.02 0.00 9 1 0.05 0.27 -0.00 0.00 -0.00 -0.54 0.28 -0.02 0.00 10 1 -0.27 -0.12 -0.00 0.00 -0.00 0.24 0.35 -0.32 0.00 11 6 -0.05 -0.02 -0.00 -0.00 0.00 -0.03 -0.10 0.29 -0.00 12 8 -0.08 -0.01 0.00 0.00 -0.00 0.01 0.06 -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 0.11 -0.34 -0.00 -0.00 -0.00 0.18 0.12 -0.20 -0.00 15 1 0.37 0.05 -0.00 -0.00 0.00 -0.55 -0.01 -0.03 -0.00 16 1 0.01 0.12 0.00 -0.00 0.00 -0.01 0.03 0.38 0.00 17 1 0.01 0.08 -0.00 0.00 0.03 0.01 0.08 -0.03 0.01 18 1 0.01 0.08 0.00 -0.00 -0.03 0.01 0.08 -0.03 -0.01 16 17 18 A" A" A' Frequencies -- 834.3339 845.7756 862.3655 Red. masses -- 1.2467 1.6322 5.4641 Frc consts -- 0.5113 0.6879 2.3942 IR Inten -- 0.1772 84.6664 52.1607 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 -0.00 -0.00 0.00 -0.03 -0.08 -0.02 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.15 0.05 -0.05 -0.00 4 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.10 -0.18 -0.19 0.00 5 6 -0.00 0.00 0.06 -0.00 -0.00 -0.07 -0.08 -0.17 0.00 6 6 0.00 -0.00 0.01 -0.00 0.00 0.06 -0.00 -0.01 0.00 7 6 -0.00 0.00 -0.06 0.00 0.00 -0.05 0.15 0.25 0.00 8 6 -0.00 0.00 -0.09 0.00 0.00 -0.10 0.05 0.31 0.00 9 1 -0.00 0.00 0.61 -0.00 0.00 0.54 -0.20 0.34 -0.00 10 1 -0.00 0.00 0.39 0.00 0.00 0.36 0.21 0.16 -0.00 11 6 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.12 -0.28 -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 0.00 0.00 -0.00 -0.17 0.35 -0.31 0.00 14 1 -0.00 0.00 -0.40 0.00 -0.00 0.45 0.09 -0.19 -0.00 15 1 -0.00 0.00 -0.55 -0.00 -0.00 0.54 -0.27 -0.03 -0.00 16 1 -0.00 -0.00 0.03 0.00 0.00 0.03 0.02 0.18 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 -- 967.8750 977.8280 1022.9465 Red. masses -- 1.2753 1.3210 2.6667 Frc consts -- 0.7039 0.7442 1.6441 IR Inten -- 0.0013 0.0015 0.8902 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 0.02 -0.00 2 8 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 4 6 -0.00 -0.00 0.09 -0.00 0.00 -0.04 -0.11 -0.15 -0.00 5 6 0.00 -0.00 -0.11 -0.00 0.00 0.05 0.07 0.18 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 7 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.13 -0.13 -0.15 0.00 8 6 0.00 0.00 0.03 -0.00 0.00 0.09 0.09 0.17 -0.00 9 1 0.00 0.00 -0.19 -0.00 0.00 -0.51 0.43 0.16 0.00 10 1 0.00 -0.00 0.25 -0.00 -0.00 0.77 0.03 -0.46 -0.00 11 6 -0.00 0.00 0.05 0.00 -0.00 0.02 -0.01 0.02 -0.00 12 8 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.22 0.00 -0.00 -0.12 -0.04 0.02 0.00 14 1 0.00 -0.00 0.71 -0.00 0.00 -0.27 0.36 0.17 0.00 15 1 0.00 -0.00 -0.57 -0.00 0.00 0.19 0.07 -0.51 0.00 16 1 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.04 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 22 23 24 A" A' A' Frequencies -- 1038.5536 1053.6040 1140.9473 Red. masses -- 1.7526 6.7874 1.2951 Frc consts -- 1.1137 4.4393 0.9933 IR Inten -- 0.0555 94.4696 16.1352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.44 -0.00 -0.03 0.01 -0.00 2 8 0.00 -0.00 -0.00 0.01 0.42 0.00 -0.00 -0.01 0.00 3 6 0.00 -0.00 0.01 -0.18 0.14 0.00 0.04 0.03 0.00 4 6 0.00 0.00 0.01 -0.05 -0.06 0.00 -0.08 -0.01 -0.00 5 6 -0.00 0.00 -0.04 0.07 -0.15 -0.00 0.04 -0.05 0.00 6 6 -0.00 -0.00 0.10 0.01 0.00 0.00 0.06 0.02 -0.00 7 6 -0.00 -0.00 -0.03 0.08 0.02 -0.00 -0.07 -0.01 0.00 8 6 -0.00 -0.00 0.01 0.02 0.03 0.00 0.04 -0.05 0.00 9 1 -0.00 -0.00 -0.08 0.23 0.03 -0.00 0.43 -0.07 -0.00 10 1 -0.00 0.00 0.21 0.12 -0.05 0.00 -0.30 0.42 -0.00 11 6 0.00 -0.00 -0.22 -0.01 0.02 -0.00 -0.00 -0.00 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 0.91 -0.03 0.02 0.00 -0.04 0.00 -0.00 14 1 -0.00 0.00 0.23 0.26 -0.16 0.00 0.44 -0.07 0.00 15 1 -0.00 0.00 -0.06 0.07 -0.32 -0.00 -0.32 0.45 0.00 16 1 -0.00 0.00 -0.00 0.04 -0.27 0.00 0.00 0.12 0.00 17 1 -0.00 0.00 0.00 -0.01 -0.30 0.03 0.05 -0.05 0.01 18 1 0.00 -0.00 0.00 -0.01 -0.30 -0.03 0.05 -0.05 -0.01 25 26 27 A" A' A' Frequencies -- 1179.9849 1183.6479 1214.4192 Red. masses -- 1.2679 1.2442 1.3949 Frc consts -- 1.0401 1.0270 1.2121 IR Inten -- 1.3535 292.3441 15.1200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.14 0.01 -0.02 0.00 -0.14 -0.02 0.00 2 8 0.00 -0.00 0.06 -0.02 0.02 -0.00 0.05 0.04 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.03 -0.00 0.08 -0.01 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.02 0.00 5 6 -0.00 0.00 -0.00 0.05 0.02 -0.00 -0.02 0.02 -0.00 6 6 -0.00 0.00 0.00 -0.08 0.05 0.00 -0.01 0.01 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 -0.02 -0.02 0.00 9 1 -0.00 -0.00 0.02 -0.38 -0.00 -0.00 -0.20 -0.02 -0.00 10 1 0.00 -0.00 -0.01 0.24 -0.50 0.00 -0.02 -0.01 0.00 11 6 0.00 -0.00 0.00 0.03 -0.03 -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 0.10 -0.04 0.00 0.01 -0.01 0.00 14 1 -0.00 0.00 0.01 0.55 0.00 0.00 -0.10 0.03 0.00 15 1 0.00 -0.00 0.01 -0.19 0.42 -0.00 0.06 -0.08 -0.00 16 1 0.00 0.00 0.28 0.01 0.00 -0.00 0.05 0.74 -0.00 17 1 0.04 0.65 0.17 -0.02 0.03 0.00 0.27 -0.31 0.09 18 1 -0.04 -0.65 0.17 -0.02 0.03 -0.00 0.27 -0.31 -0.09 28 29 30 A' A' A' Frequencies -- 1250.1495 1304.4446 1338.8774 Red. masses -- 2.4911 3.9445 1.3701 Frc consts -- 2.2938 3.9545 1.4470 IR Inten -- 131.8815 524.4509 18.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.05 -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 -0.00 0.00 0.00 0.27 -0.23 -0.00 -0.06 -0.09 0.00 4 6 -0.09 -0.02 0.00 0.03 -0.03 -0.00 0.03 -0.02 -0.00 5 6 0.04 -0.02 0.00 0.02 0.09 -0.00 0.04 -0.01 -0.00 6 6 0.28 -0.11 -0.00 -0.03 -0.03 0.00 0.02 0.10 0.00 7 6 0.04 -0.07 -0.00 -0.11 -0.01 -0.00 -0.04 0.06 -0.00 8 6 -0.06 0.09 -0.00 0.13 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.51 0.12 -0.00 -0.24 0.02 0.00 0.55 -0.04 -0.00 10 1 0.12 -0.20 -0.00 -0.30 0.33 0.00 0.21 -0.43 0.00 11 6 -0.05 0.10 0.00 0.01 0.01 -0.00 0.02 -0.04 -0.00 12 8 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 1 -0.39 0.15 -0.00 -0.04 0.02 0.00 -0.08 -0.03 0.00 14 1 -0.30 -0.02 -0.00 -0.46 0.12 -0.00 -0.52 0.02 -0.00 15 1 -0.31 0.41 0.00 -0.05 0.17 -0.00 -0.16 0.34 -0.00 16 1 0.01 0.04 -0.00 0.06 -0.00 -0.00 -0.02 0.01 -0.00 17 1 0.01 -0.02 -0.00 -0.21 0.28 0.01 0.04 -0.03 0.02 18 1 0.01 -0.02 0.00 -0.21 0.28 -0.01 0.04 -0.03 -0.02 31 32 33 A' A' A' Frequencies -- 1366.3568 1445.6183 1475.1988 Red. masses -- 7.4805 1.5646 2.2488 Frc consts -- 8.2283 1.9264 2.8833 IR Inten -- 158.3657 7.9470 9.6195 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 2 8 -0.09 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.03 0.00 3 6 0.28 0.30 -0.00 0.00 -0.00 -0.00 0.05 0.08 -0.00 4 6 0.06 -0.23 0.00 0.06 -0.09 -0.00 -0.14 0.08 -0.00 5 6 -0.23 -0.04 -0.00 -0.03 0.05 -0.00 0.10 -0.10 0.00 6 6 0.14 0.39 -0.00 0.01 -0.01 0.00 0.08 0.08 0.00 7 6 0.02 -0.21 0.00 0.07 -0.05 -0.00 -0.12 0.06 -0.00 8 6 -0.21 -0.09 -0.00 -0.09 0.04 0.00 0.09 -0.08 0.00 9 1 0.02 -0.12 0.00 0.18 0.03 0.00 -0.23 -0.08 0.00 10 1 -0.02 -0.14 -0.00 -0.01 0.13 0.00 0.06 -0.31 -0.00 11 6 0.07 -0.12 -0.00 -0.03 0.08 0.00 0.00 0.04 -0.00 12 8 -0.01 0.04 -0.00 -0.05 -0.06 -0.00 -0.06 -0.05 0.00 13 1 -0.42 -0.06 0.00 0.90 -0.02 0.00 0.69 -0.03 -0.00 14 1 -0.16 -0.05 -0.00 -0.05 0.07 -0.00 -0.26 -0.10 0.00 15 1 0.05 -0.22 -0.00 -0.10 0.25 -0.00 0.05 -0.34 0.00 16 1 0.02 -0.18 0.00 -0.01 -0.04 -0.00 0.06 0.15 -0.00 17 1 -0.12 0.17 -0.02 0.03 -0.01 0.01 -0.11 0.09 -0.02 18 1 -0.12 0.17 0.02 0.03 -0.01 -0.01 -0.11 0.09 0.02 34 35 36 A' A" A' Frequencies -- 1496.8595 1514.3731 1522.6548 Red. masses -- 1.2240 1.0463 1.0626 Frc consts -- 1.6158 1.4138 1.4515 IR Inten -- 19.2236 9.7808 63.7945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -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 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 4 6 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 5 6 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 6 6 0.01 -0.03 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 7 6 0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.06 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 9 1 0.23 0.00 0.00 -0.00 -0.00 -0.03 -0.04 -0.00 0.00 10 1 0.06 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.02 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 -0.05 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 14 1 0.13 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 15 1 0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 16 1 0.15 0.51 0.00 -0.00 -0.00 0.72 -0.14 -0.41 -0.00 17 1 -0.09 0.51 0.20 0.41 -0.26 0.07 0.49 0.19 0.36 18 1 -0.09 0.51 -0.20 -0.41 0.26 0.07 0.49 0.19 -0.36 37 38 39 A' A' A' Frequencies -- 1559.6985 1619.1504 1652.3299 Red. masses -- 2.4513 6.7040 5.3787 Frc consts -- 3.5135 10.3552 8.6521 IR Inten -- 69.5078 20.9674 585.4147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 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 -0.11 -0.00 0.20 0.31 0.00 0.13 -0.09 0.00 4 6 -0.02 0.12 0.00 -0.06 -0.22 -0.00 -0.20 0.19 -0.00 5 6 -0.13 -0.02 0.00 0.22 0.12 0.00 0.29 -0.08 -0.00 6 6 0.13 -0.09 -0.00 -0.17 -0.31 -0.00 -0.17 0.07 0.00 7 6 -0.02 0.11 0.00 -0.00 0.26 0.00 0.19 -0.20 0.00 8 6 -0.13 -0.02 -0.00 -0.16 -0.15 -0.00 -0.25 0.10 0.00 9 1 0.46 -0.06 -0.00 0.25 -0.19 -0.00 0.34 0.08 -0.00 10 1 0.21 -0.30 -0.00 0.26 -0.23 -0.00 -0.09 0.36 -0.00 11 6 -0.02 0.04 0.00 -0.08 0.00 -0.00 0.10 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 0.01 -0.00 -0.15 0.04 0.00 14 1 0.44 -0.05 -0.00 -0.33 0.15 0.00 -0.41 -0.06 -0.00 15 1 0.22 -0.31 -0.00 -0.26 0.13 0.00 0.03 -0.31 -0.00 16 1 -0.06 -0.17 0.00 -0.00 -0.09 -0.00 -0.03 -0.06 0.00 17 1 -0.01 -0.23 -0.12 0.02 0.03 0.02 -0.00 -0.13 -0.08 18 1 -0.01 -0.23 0.12 0.02 0.03 -0.02 -0.00 -0.13 0.08 40 41 42 A' A' A' Frequencies -- 1760.0129 2927.6659 3049.2719 Red. masses -- 8.7309 1.0830 1.0329 Frc consts -- 15.9346 5.4693 5.6584 IR Inten -- 444.2947 225.0391 66.4357 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 -0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.06 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.06 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.02 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.04 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.08 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.62 0.20 0.00 -0.01 -0.08 0.00 0.00 -0.00 -0.00 12 8 -0.39 -0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.51 0.28 0.00 0.11 0.99 0.00 0.00 0.00 -0.00 14 1 0.08 0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.33 -0.08 -0.00 17 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.29 -0.23 0.55 18 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.29 -0.23 -0.55 43 44 45 A" A' A' Frequencies -- 3117.9086 3175.2588 3190.4924 Red. masses -- 1.1080 1.1024 1.0889 Frc consts -- 6.3460 6.5487 6.5309 IR Inten -- 42.1716 26.9655 13.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 -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 0.02 0.01 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -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 0.01 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.96 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.22 -0.11 -0.00 16 1 -0.00 0.00 -0.02 0.92 -0.22 -0.00 0.01 -0.00 -0.00 17 1 -0.32 -0.25 0.57 0.09 0.08 -0.19 -0.00 -0.00 0.00 18 1 0.32 0.25 0.57 0.09 0.08 0.19 -0.00 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 3211.3835 3219.5757 3237.4841 Red. masses -- 1.0892 1.0935 1.0924 Frc consts -- 6.6179 6.6782 6.7461 IR Inten -- 5.1501 10.4515 10.4889 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 -0.01 -0.00 0.00 -0.08 -0.04 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.02 -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 -0.07 -0.04 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 8 6 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.00 9 1 -0.01 -0.25 -0.00 0.00 0.02 0.00 0.05 0.96 -0.00 10 1 0.85 0.44 0.00 -0.07 -0.04 0.00 0.22 0.11 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.05 -0.00 0.01 0.24 0.00 -0.00 -0.02 -0.00 15 1 0.06 0.03 0.00 0.86 0.43 0.00 0.00 -0.00 -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 -- 434.644449 2529.875058 2952.968614 X 0.842506 0.538687 0.000000 Y -0.538687 0.842506 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19928 0.03424 0.02933 Rotational constants (GHZ): 4.15222 0.71337 0.61116 Zero-point vibrational energy 375524.7 (Joules/Mol) 89.75256 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.99 169.66 249.55 285.87 343.17 (Kelvin) 403.82 485.26 534.49 620.81 742.77 756.21 871.94 925.61 1042.64 1121.97 1200.42 1216.88 1240.75 1392.56 1406.88 1471.79 1494.25 1515.90 1641.57 1697.74 1703.01 1747.28 1798.69 1876.80 1926.35 1965.88 2079.92 2122.48 2153.65 2178.85 2190.76 2244.06 2329.60 2377.33 2532.27 4212.26 4387.22 4485.98 4568.49 4590.41 4620.46 4632.25 4658.02 Zero-point correction= 0.143030 (Hartree/Particle) Thermal correction to Energy= 0.151871 Thermal correction to Enthalpy= 0.152815 Thermal correction to Gibbs Free Energy= 0.109043 Sum of electronic and zero-point Energies= -459.963485 Sum of electronic and thermal Energies= -459.954644 Sum of electronic and thermal Enthalpies= -459.953700 Sum of electronic and thermal Free Energies= -459.997472 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.300 33.007 92.126 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.564 Vibrational 93.523 27.046 21.926 Vibration 1 0.600 1.962 3.876 Vibration 2 0.608 1.934 3.134 Vibration 3 0.627 1.875 2.398 Vibration 4 0.637 1.842 2.145 Vibration 5 0.656 1.782 1.814 Vibration 6 0.680 1.709 1.530 Vibration 7 0.718 1.601 1.225 Vibration 8 0.743 1.531 1.074 Vibration 9 0.793 1.402 0.854 Vibration 10 0.871 1.214 0.619 Vibration 11 0.881 1.193 0.597 Vibration 12 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.697878D-50 -50.156221 -115.488966 Total V=0 0.429406D+16 15.632868 35.996009 Vib (Bot) 0.173450D-63 -63.760826 -146.814726 Vib (Bot) 1 0.255424D+01 0.407261 0.937754 Vib (Bot) 2 0.173383D+01 0.239007 0.550335 Vib (Bot) 3 0.116060D+01 0.064682 0.148936 Vib (Bot) 4 0.100407D+01 0.001762 0.004058 Vib (Bot) 5 0.822634D+00 -0.084794 -0.195244 Vib (Bot) 6 0.684765D+00 -0.164459 -0.378680 Vib (Bot) 7 0.551489D+00 -0.258463 -0.595134 Vib (Bot) 8 0.489581D+00 -0.310175 -0.714205 Vib (Bot) 9 0.403346D+00 -0.394322 -0.907960 Vib (Bot) 10 0.313738D+00 -0.503433 -1.159198 Vib (Bot) 11 0.305531D+00 -0.514944 -1.185703 Vib (Bot) 12 0.244861D+00 -0.611081 -1.407066 Vib (V=0) 0.106724D+03 2.028263 4.670248 Vib (V=0) 1 0.310272D+01 0.491742 1.132278 Vib (V=0) 2 0.230449D+01 0.362575 0.834859 Vib (V=0) 3 0.176372D+01 0.246430 0.567426 Vib (V=0) 4 0.162167D+01 0.209963 0.483458 Vib (V=0) 5 0.146267D+01 0.165145 0.380261 Vib (V=0) 6 0.134788D+01 0.129652 0.298534 Vib (V=0) 7 0.124441D+01 0.094962 0.218658 Vib (V=0) 8 0.119978D+01 0.079101 0.182137 Vib (V=0) 9 0.114241D+01 0.057821 0.133138 Vib (V=0) 10 0.109028D+01 0.037538 0.086435 Vib (V=0) 11 0.108596D+01 0.035814 0.082465 Vib (V=0) 12 0.105674D+01 0.023967 0.055186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.645047D+06 5.809592 13.377079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010920 -0.000000000 -0.000031922 2 8 -0.000010202 -0.000000000 -0.000034018 3 6 0.000018588 -0.000000000 -0.000061402 4 6 0.000010564 -0.000000000 0.000049311 5 6 -0.000013536 0.000000000 0.000011360 6 6 0.000035048 -0.000000000 -0.000067850 7 6 0.000000463 -0.000000000 0.000063970 8 6 -0.000010811 -0.000000000 0.000014823 9 1 0.000001170 -0.000000000 0.000002726 10 1 -0.000020208 -0.000000000 -0.000010503 11 6 -0.000085459 -0.000000000 0.000076333 12 8 0.000018904 -0.000000000 -0.000001896 13 1 0.000016844 -0.000000000 -0.000060409 14 1 0.000017261 -0.000000000 -0.000000935 15 1 0.000004647 -0.000000000 -0.000013433 16 1 0.000005023 -0.000000000 0.000031229 17 1 0.000000392 -0.000000888 0.000016309 18 1 0.000000392 0.000000888 0.000016309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085459 RMS 0.000027086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063111 RMS 0.000016471 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 --- 0.00432 0.00776 0.01374 0.01455 0.01774 Eigenvalues --- 0.01945 0.02042 0.02204 0.02343 0.02766 Eigenvalues --- 0.02807 0.03287 0.07831 0.08878 0.08960 Eigenvalues --- 0.11042 0.11165 0.11929 0.12702 0.13268 Eigenvalues --- 0.14657 0.17111 0.18426 0.18720 0.18995 Eigenvalues --- 0.19215 0.19809 0.21832 0.22726 0.27978 Eigenvalues --- 0.30721 0.32246 0.33252 0.33612 0.33889 Eigenvalues --- 0.34957 0.35968 0.36258 0.36631 0.36732 Eigenvalues --- 0.37352 0.39115 0.42497 0.45128 0.46097 Eigenvalues --- 0.50898 0.54308 0.81451 Angle between quadratic step and forces= 26.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015491 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.44D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70207 -0.00004 0.00000 -0.00004 -0.00004 2.70203 R2 2.06041 -0.00001 0.00000 -0.00003 -0.00003 2.06037 R3 2.07050 -0.00001 0.00000 -0.00003 -0.00003 2.07047 R4 2.07050 -0.00001 0.00000 -0.00003 -0.00003 2.07047 R5 2.55825 -0.00000 0.00000 -0.00002 -0.00002 2.55823 R6 2.65998 0.00004 0.00000 0.00013 0.00013 2.66011 R7 2.66030 -0.00003 0.00000 -0.00010 -0.00010 2.66020 R8 2.61738 -0.00001 0.00000 -0.00006 -0.00006 2.61732 R9 2.05090 -0.00001 0.00000 -0.00003 -0.00003 2.05087 R10 2.65920 -0.00001 0.00000 0.00004 0.00004 2.65924 R11 2.05521 -0.00000 0.00000 -0.00001 -0.00001 2.05520 R12 2.65326 -0.00005 0.00000 -0.00016 -0.00016 2.65310 R13 2.77232 -0.00003 0.00000 -0.00011 -0.00011 2.77221 R14 2.62501 -0.00001 0.00000 0.00002 0.00002 2.62502 R15 2.05205 -0.00001 0.00000 -0.00003 -0.00003 2.05202 R16 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R17 2.31390 0.00002 0.00000 0.00005 0.00005 2.31395 R18 2.09950 -0.00006 0.00000 -0.00022 -0.00022 2.09928 A1 1.84384 -0.00004 0.00000 -0.00023 -0.00023 1.84361 A2 1.94033 -0.00001 0.00000 -0.00008 -0.00008 1.94025 A3 1.94033 -0.00001 0.00000 -0.00008 -0.00008 1.94025 A4 1.91189 0.00002 0.00000 0.00012 0.00012 1.91201 A5 1.91189 0.00002 0.00000 0.00012 0.00012 1.91201 A6 1.91426 0.00002 0.00000 0.00013 0.00013 1.91439 A7 2.07476 0.00000 0.00000 0.00002 0.00002 2.07478 A8 2.01749 0.00000 0.00000 -0.00002 -0.00002 2.01747 A9 2.17066 0.00001 0.00000 0.00004 0.00004 2.17070 A10 2.09504 -0.00001 0.00000 -0.00002 -0.00002 2.09501 A11 2.09210 -0.00000 0.00000 -0.00002 -0.00002 2.09208 A12 2.07078 -0.00001 0.00000 -0.00010 -0.00010 2.07068 A13 2.12031 0.00001 0.00000 0.00011 0.00011 2.12042 A14 2.10646 -0.00001 0.00000 -0.00002 -0.00002 2.10644 A15 2.08954 0.00002 0.00000 0.00017 0.00017 2.08972 A16 2.08719 -0.00002 0.00000 -0.00016 -0.00016 2.08703 A17 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 A18 2.09445 -0.00005 0.00000 -0.00025 -0.00025 2.09420 A19 2.11248 0.00004 0.00000 0.00022 0.00022 2.11270 A20 2.11263 0.00001 0.00000 0.00001 0.00001 2.11265 A21 2.07329 0.00002 0.00000 0.00019 0.00019 2.07348 A22 2.09726 -0.00002 0.00000 -0.00020 -0.00020 2.09706 A23 2.08389 0.00000 0.00000 0.00002 0.00002 2.08391 A24 2.10957 -0.00000 0.00000 0.00001 0.00001 2.10958 A25 2.08972 -0.00000 0.00000 -0.00003 -0.00003 2.08970 A26 2.18605 -0.00000 0.00000 0.00001 0.00001 2.18605 A27 1.99931 0.00001 0.00000 0.00009 0.00009 1.99940 A28 2.09782 -0.00001 0.00000 -0.00009 -0.00009 2.09773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06901 -0.00000 0.00000 -0.00003 -0.00003 -1.06904 D3 1.06901 0.00000 0.00000 0.00003 0.00003 1.06904 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-4.765469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4299 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3538 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4078 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0876 -DE/DX = 0.0 ! ! R12 R(6,7) 1.404 -DE/DX = 0.0 ! ! R13 R(6,11) 1.467 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2245 -DE/DX = 0.0 ! ! R18 R(11,13) 1.111 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 105.6443 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1725 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1725 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.543 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.543 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.6792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8752 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.3698 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0367 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8682 -DE/DX = 0.0 ! ! A12 A(3,4,15) 118.6468 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.4849 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6911 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.7219 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.587 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.9608 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.0031 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.0361 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.045 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.7906 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.1644 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3981 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.8695 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7324 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2512 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5522 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.1965 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.2497 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.2497 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -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) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 180.0 -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 0.202009D+01 0.513457D+01 0.171271D+02 x -0.183203D+01 -0.465657D+01 -0.155326D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.851135D+00 -0.216337D+01 -0.721622D+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 0.119169D+03 0.176590D+02 0.196483D+02 aniso 0.125761D+03 0.186358D+02 0.207352D+02 xx 0.170983D+03 0.253370D+02 0.281912D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.453878D+02 0.672577D+01 0.748343D+01 zx 0.310885D+02 0.460685D+01 0.512581D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141136D+03 0.209141D+02 0.232701D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21498543 -0.00000000 -0.23103468 8 -2.61070332 -0.00000000 -1.48071306 6 -2.66995984 -0.00000000 -4.03827925 6 -5.09491847 -0.00000000 -5.13147129 6 -5.35042017 -0.00000000 -7.73635197 6 -3.20710558 -0.00000000 -9.31037349 6 -0.79749354 -0.00000000 -8.19972402 6 -0.50948990 -0.00000000 -5.59056361 1 1.36899563 0.00000000 -4.77636690 1 0.85284648 -0.00000000 -9.41927529 6 -3.51084304 -0.00000000 -12.06600543 8 -1.77893675 -0.00000000 -13.60049047 1 -5.50459586 -0.00000000 -12.72391930 1 -7.22619461 -0.00000000 -8.57620912 1 -6.73096177 -0.00000000 -3.89472813 1 -0.63997749 -0.00000000 1.78506638 1 0.87754662 -1.69272030 -0.70856051 1 0.87754662 1.69272030 -0.70856051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.202009D+01 0.513457D+01 0.171271D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.202009D+01 0.513457D+01 0.171271D+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 0.119169D+03 0.176590D+02 0.196483D+02 aniso 0.125761D+03 0.186358D+02 0.207352D+02 xx 0.122676D+03 0.181787D+02 0.202265D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.453878D+02 0.672577D+01 0.748343D+01 zx 0.864585D+01 0.128118D+01 0.142551D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.189443D+03 0.280725D+02 0.312349D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\29-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C8H8O2 4-formylanisole in ethanol\\0,1\C,0.0629434458,0.,0.1546860 57\O,0.1285307586,0.,1.5830527464\C,1.3427298944,0.,2.1817269764\C,1.3 266977446,0.,3.5892364302\C,2.51984883,0.,4.2926406676\C,3.753117763,0 .,3.6149792877\C,3.7573501749,0.,2.2109425548\C,2.5693918343,0.,1.4909 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I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 16 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.1 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:48:09 2020.