Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556520/Gau-4422.inp" -scrdir="/scratch/webmo-13362/556520/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4423. 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=ethanol) Geom=Connectivit y ---------------------------------------------------------------------- 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=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ----------------------------- C8H8O acetophenone in ethanol ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 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 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -60. D14 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 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= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 1 0 4.744953 0.000000 4.279500 12 1 0 2.567332 0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316192 15 H 1.090000 2.163046 3.566881 4.729500 6.005072 16 H 1.090000 2.163046 2.934438 4.272757 5.305265 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 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 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.906957 3.717006 4.033371 5.863663 15 H 6.333094 5.519289 4.095098 3.699023 6.152470 16 H 5.328198 4.329453 2.975699 2.401608 4.819156 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 6.215367 4.976402 2.578783 0.000000 15 H 7.408035 6.909050 4.854364 2.541985 0.000000 16 H 6.344317 6.310303 4.728993 3.140998 1.779963 17 H 6.344317 6.310303 4.728993 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.269404 2.511938 -0.000000 2 6 0 -0.064275 1.741938 -0.000000 3 6 0 -0.064275 0.201937 -0.000000 4 6 0 -1.297929 -0.510313 -0.000000 5 6 0 -1.297929 -1.934813 0.000000 6 6 0 -0.064275 -2.647063 0.000000 7 6 0 1.169378 -1.934813 0.000000 8 6 0 1.169378 -0.510313 0.000000 9 1 0 2.113346 0.034687 0.000000 10 1 0 2.113346 -2.479813 0.000000 11 1 0 -0.064275 -3.737063 0.000000 12 1 0 -2.241896 -2.479813 0.000000 13 1 0 -2.241896 0.034687 -0.000000 14 8 0 -1.168458 2.379438 -0.000000 15 1 0 1.070229 3.583585 -0.000000 16 1 0 1.840975 2.248614 0.889981 17 1 0 1.840975 2.248614 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5409290 1.1618889 0.8796923 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8210825115 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.269404 2.511938 -0.000000 2 C 2 1.9255 1.100 -0.064275 1.741938 -0.000000 3 C 3 1.9255 1.100 -0.064275 0.201937 -0.000000 4 C 4 1.9255 1.100 -1.297929 -0.510313 0.000000 5 C 5 1.9255 1.100 -1.297929 -1.934813 0.000000 6 C 6 1.9255 1.100 -0.064275 -2.647063 0.000000 7 C 7 1.9255 1.100 1.169378 -1.934813 -0.000000 8 C 8 1.9255 1.100 1.169378 -0.510313 -0.000000 9 H 9 1.4430 1.100 2.113346 0.034687 -0.000000 10 H 10 1.4430 1.100 2.113346 -2.479813 0.000000 11 H 11 1.4430 1.100 -0.064275 -3.737063 0.000000 12 H 12 1.4430 1.100 -2.241896 -2.479813 0.000000 13 H 13 1.4430 1.100 -2.241896 0.034687 -0.000000 14 O 14 1.7500 1.100 -1.168458 2.379438 -0.000000 15 H 15 1.4430 1.100 1.070229 3.583585 -0.000000 16 H 16 1.4430 1.100 1.840975 2.248614 0.889981 17 H 17 1.4430 1.100 1.840975 2.248614 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 5.72D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=100897428. 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= 6264075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1031 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1427 505. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -384.893188868 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14299 -10.29183 -10.21492 -10.21093 -10.20979 Alpha occ. eigenvalues -- -10.20845 -10.20685 -10.20640 -10.19157 -1.01273 Alpha occ. eigenvalues -- -0.85126 -0.76813 -0.74738 -0.72877 -0.62524 Alpha occ. eigenvalues -- -0.60854 -0.55041 -0.50971 -0.46425 -0.45601 Alpha occ. eigenvalues -- -0.44579 -0.44062 -0.42695 -0.41078 -0.39222 Alpha occ. eigenvalues -- -0.37427 -0.35951 -0.35069 -0.34545 -0.25948 Alpha occ. eigenvalues -- -0.25676 -0.25440 Alpha virt. eigenvalues -- -0.06440 -0.01654 0.02730 0.09110 0.11865 Alpha virt. eigenvalues -- 0.14566 0.14798 0.15024 0.16146 0.17738 Alpha virt. eigenvalues -- 0.18118 0.19330 0.20159 0.25247 0.27610 Alpha virt. eigenvalues -- 0.28832 0.29915 0.34053 0.34327 0.47604 Alpha virt. eigenvalues -- 0.50162 0.50400 0.50921 0.54016 0.54290 Alpha virt. eigenvalues -- 0.55347 0.57631 0.58318 0.58678 0.59889 Alpha virt. eigenvalues -- 0.60123 0.60749 0.64216 0.64428 0.66031 Alpha virt. eigenvalues -- 0.66079 0.71927 0.74345 0.76439 0.81501 Alpha virt. eigenvalues -- 0.82164 0.83048 0.84352 0.85708 0.87993 Alpha virt. eigenvalues -- 0.89948 0.90337 0.91886 0.93013 0.95963 Alpha virt. eigenvalues -- 0.97803 1.00812 1.02229 1.04535 1.07573 Alpha virt. eigenvalues -- 1.11291 1.14183 1.15916 1.24538 1.25448 Alpha virt. eigenvalues -- 1.28505 1.32569 1.40910 1.41432 1.42741 Alpha virt. eigenvalues -- 1.43462 1.43892 1.46667 1.47675 1.49870 Alpha virt. eigenvalues -- 1.61934 1.65195 1.74888 1.75557 1.77376 Alpha virt. eigenvalues -- 1.79735 1.83990 1.85743 1.89700 1.92142 Alpha virt. eigenvalues -- 1.95539 1.95955 2.00685 2.01868 2.01968 Alpha virt. eigenvalues -- 2.09730 2.10387 2.11503 2.16344 2.23777 Alpha virt. eigenvalues -- 2.25008 2.25262 2.25862 2.26710 2.35647 Alpha virt. eigenvalues -- 2.38336 2.47075 2.52281 2.55715 2.57854 Alpha virt. eigenvalues -- 2.60387 2.60676 2.69457 2.70740 2.72141 Alpha virt. eigenvalues -- 2.82250 2.91020 2.92087 3.07885 3.32464 Alpha virt. eigenvalues -- 3.92881 4.03628 4.08559 4.10334 4.19349 Alpha virt. eigenvalues -- 4.30006 4.31747 4.46076 4.67024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323318 0.325733 -0.099547 0.007759 -0.000060 -0.000012 2 C 0.325733 4.587655 0.293085 -0.029273 0.005166 0.000027 3 C -0.099547 0.293085 4.983767 0.480105 -0.023475 -0.031307 4 C 0.007759 -0.029273 0.480105 5.038525 0.487911 -0.032640 5 C -0.000060 0.005166 -0.023475 0.487911 4.928027 0.522726 6 C -0.000012 0.000027 -0.031307 -0.032640 0.522726 4.886390 7 C -0.000036 0.003597 -0.018075 -0.034622 -0.029709 0.531818 8 C -0.006987 -0.036030 0.493092 -0.073701 -0.033890 -0.035732 9 H 0.007302 -0.010967 -0.036640 0.004669 0.000205 0.003919 10 H 0.000006 -0.000088 0.003069 0.000517 0.003944 -0.039443 11 H -0.000000 0.000005 0.000462 0.003855 -0.039371 0.362799 12 H 0.000001 -0.000096 0.003098 -0.037736 0.363624 -0.039594 13 H 0.000452 -0.007038 -0.044223 0.355655 -0.038815 0.003906 14 O -0.081972 0.525320 -0.077448 0.001199 0.000746 -0.000010 15 H 0.353216 -0.020647 0.004666 -0.000091 0.000001 0.000000 16 H 0.353001 -0.018405 0.001221 -0.000277 -0.000004 0.000002 17 H 0.353001 -0.018405 0.001221 -0.000277 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000036 -0.006987 0.007302 0.000006 -0.000000 0.000001 2 C 0.003597 -0.036030 -0.010967 -0.000088 0.000005 -0.000096 3 C -0.018075 0.493092 -0.036640 0.003069 0.000462 0.003098 4 C -0.034622 -0.073701 0.004669 0.000517 0.003855 -0.037736 5 C -0.029709 -0.033890 0.000205 0.003944 -0.039371 0.363624 6 C 0.531818 -0.035732 0.003919 -0.039443 0.362799 -0.039594 7 C 4.897489 0.510552 -0.039209 0.362500 -0.039220 0.003940 8 C 0.510552 5.034875 0.357042 -0.036736 0.004079 0.000535 9 H -0.039209 0.357042 0.551888 -0.004035 -0.000130 0.000011 10 H 0.362500 -0.036736 -0.004035 0.554532 -0.004298 -0.000136 11 H -0.039220 0.004079 -0.000130 -0.004298 0.554208 -0.004231 12 H 0.003940 0.000535 0.000011 -0.000136 -0.004231 0.554305 13 H 0.000178 0.004959 -0.000123 0.000012 -0.000130 -0.003943 14 O -0.000052 0.003484 0.000063 0.000000 -0.000000 0.000002 15 H -0.000000 0.000105 -0.000039 -0.000000 -0.000000 -0.000000 16 H 0.000077 0.000233 0.001058 -0.000003 0.000000 0.000000 17 H 0.000077 0.000233 0.001058 -0.000003 0.000000 0.000000 13 14 15 16 17 1 C 0.000452 -0.081972 0.353216 0.353001 0.353001 2 C -0.007038 0.525320 -0.020647 -0.018405 -0.018405 3 C -0.044223 -0.077448 0.004666 0.001221 0.001221 4 C 0.355655 0.001199 -0.000091 -0.000277 -0.000277 5 C -0.038815 0.000746 0.000001 -0.000004 -0.000004 6 C 0.003906 -0.000010 0.000000 0.000002 0.000002 7 C 0.000178 -0.000052 -0.000000 0.000077 0.000077 8 C 0.004959 0.003484 0.000105 0.000233 0.000233 9 H -0.000123 0.000063 -0.000039 0.001058 0.001058 10 H 0.000012 0.000000 -0.000000 -0.000003 -0.000003 11 H -0.000130 -0.000000 -0.000000 0.000000 0.000000 12 H -0.003943 0.000002 -0.000000 0.000000 0.000000 13 H 0.552582 0.013672 -0.000010 -0.000014 -0.000014 14 O 0.013672 8.125746 0.005241 0.001436 0.001436 15 H -0.000010 0.005241 0.519400 -0.021729 -0.021729 16 H -0.000014 0.001436 -0.021729 0.516777 -0.024790 17 H -0.000014 0.001436 -0.021729 -0.024790 0.516777 Mulliken charges: 1 1 C -0.535177 2 C 0.400360 3 C 0.066928 4 C -0.171580 5 C -0.147023 6 C -0.132851 7 C -0.149306 8 C -0.186115 9 H 0.163928 10 H 0.160161 11 H 0.161972 12 H 0.160222 13 H 0.162895 14 O -0.518864 15 H 0.181617 16 H 0.191417 17 H 0.191417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029274 2 C 0.400360 3 C 0.066928 4 C -0.008685 5 C 0.013199 6 C 0.029121 7 C 0.010855 8 C -0.022187 14 O -0.518864 Electronic spatial extent (au): = 1280.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1317 Y= -2.8554 Z= -0.0000 Tot= 4.2380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2212 YY= -50.9105 ZZ= -54.4712 XY= 7.9428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9798 YY= 0.2904 ZZ= -3.2702 XY= 7.9428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4679 YYY= -26.8140 ZZZ= 0.0000 XYY= 17.6115 XXY= -8.8485 XXZ= 0.0000 XZZ= 0.2036 YZZ= 9.3957 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.7695 YYYY= -1126.2050 ZZZZ= -60.6106 XXXY= -23.1170 XXXZ= -0.0000 YYYX= 13.2476 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -266.7302 XXZZ= -86.6043 YYZZ= -216.6449 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.4675 N-N= 3.928210825115D+02 E-N=-1.679311951711D+03 KE= 3.805566667820D+02 Symmetry A' KE= 3.685590850786D+02 Symmetry A" KE= 1.199758170339D+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 -0.001202214 -0.000000000 0.019947631 2 6 -0.039784542 -0.000000000 0.035091115 3 6 -0.005943746 -0.000000000 -0.008379333 4 6 0.020668885 0.000000000 -0.002724972 5 6 -0.003501837 -0.000000000 -0.022849456 6 6 -0.018342567 -0.000000000 -0.011749489 7 6 -0.018992360 -0.000000000 0.009257328 8 6 0.006766798 -0.000000000 0.021226229 9 1 0.001393701 -0.000000000 0.004154963 10 1 -0.002769019 -0.000000000 0.001304715 11 1 -0.002453232 -0.000000000 -0.001536148 12 1 -0.000367026 0.000000000 -0.003053871 13 1 0.002224746 -0.000000000 -0.003736637 14 8 0.057679505 -0.000000000 -0.031647587 15 1 -0.000991547 -0.000000000 0.001415624 16 1 0.002807228 0.001406054 -0.003360056 17 1 0.002807228 -0.001406054 -0.003360056 ------------------------------------------------------------------- Cartesian Forces: Max 0.057679505 RMS 0.014103562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065774777 RMS 0.010706636 Search for a local minimum. Step number 1 out of a maximum of 88 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 0.00237 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-1.76252034D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04833986 RMS(Int)= 0.00026973 Iteration 2 RMS(Cart)= 0.00047638 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002695 ClnCor: largest displacement from symmetrization is 7.90D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01465 0.00000 -0.04837 -0.04837 2.86181 R2 2.05980 0.00046 0.00000 0.00127 0.00127 2.06107 R3 2.05980 0.00359 0.00000 0.00982 0.00982 2.06962 R4 2.05980 0.00359 0.00000 0.00982 0.00982 2.06962 R5 2.91018 -0.02750 0.00000 -0.09082 -0.09082 2.81936 R6 2.40940 -0.06577 0.00000 -0.08609 -0.08609 2.32331 R7 2.69191 -0.02137 0.00000 -0.04884 -0.04885 2.64307 R8 2.69191 -0.01836 0.00000 -0.04176 -0.04178 2.65013 R9 2.69191 -0.02806 0.00000 -0.06458 -0.06458 2.62734 R10 2.05980 -0.00380 0.00000 -0.01038 -0.01038 2.04942 R11 2.69191 -0.02275 0.00000 -0.05263 -0.05261 2.63930 R12 2.05980 -0.00305 0.00000 -0.00835 -0.00835 2.05145 R13 2.69191 -0.02428 0.00000 -0.05599 -0.05598 2.63594 R14 2.05980 -0.00289 0.00000 -0.00791 -0.00791 2.05189 R15 2.69191 -0.02646 0.00000 -0.06060 -0.06060 2.63131 R16 2.05980 -0.00305 0.00000 -0.00834 -0.00834 2.05146 R17 2.05980 -0.00415 0.00000 -0.01136 -0.01136 2.04844 A1 1.91063 -0.00322 0.00000 -0.01747 -0.01739 1.89324 A2 1.91063 0.00312 0.00000 0.01720 0.01718 1.92781 A3 1.91063 0.00312 0.00000 0.01720 0.01718 1.92781 A4 1.91063 0.00021 0.00000 0.00187 0.00194 1.91257 A5 1.91063 0.00021 0.00000 0.00187 0.00194 1.91257 A6 1.91063 -0.00343 0.00000 -0.02067 -0.02078 1.88986 A7 2.09440 -0.00140 0.00000 -0.00524 -0.00524 2.08916 A8 2.09440 0.00243 0.00000 0.00907 0.00907 2.10347 A9 2.09440 -0.00103 0.00000 -0.00383 -0.00383 2.09056 A10 2.09440 -0.00642 0.00000 -0.02446 -0.02444 2.06995 A11 2.09440 0.00781 0.00000 0.02868 0.02869 2.12309 A12 2.09440 -0.00139 0.00000 -0.00422 -0.00425 2.09014 A13 2.09440 0.00028 0.00000 0.00127 0.00126 2.09566 A14 2.09440 -0.00233 0.00000 -0.01294 -0.01294 2.08146 A15 2.09440 0.00204 0.00000 0.01167 0.01167 2.10607 A16 2.09440 0.00040 0.00000 0.00058 0.00061 2.09500 A17 2.09440 -0.00058 0.00000 -0.00241 -0.00242 2.09198 A18 2.09440 0.00017 0.00000 0.00182 0.00181 2.09621 A19 2.09440 0.00102 0.00000 0.00303 0.00306 2.09746 A20 2.09440 -0.00040 0.00000 -0.00090 -0.00092 2.09348 A21 2.09440 -0.00062 0.00000 -0.00213 -0.00215 2.09225 A22 2.09440 -0.00028 0.00000 -0.00144 -0.00143 2.09296 A23 2.09440 0.00041 0.00000 0.00220 0.00220 2.09660 A24 2.09440 -0.00012 0.00000 -0.00077 -0.00077 2.09362 A25 2.09440 -0.00004 0.00000 0.00078 0.00075 2.09514 A26 2.09440 0.00145 0.00000 0.00769 0.00770 2.10210 A27 2.09440 -0.00142 0.00000 -0.00846 -0.00845 2.08595 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00019 0.00000 0.00212 0.00205 -1.04515 D4 2.09440 0.00019 0.00000 0.00212 0.00205 2.09645 D5 1.04720 -0.00019 0.00000 -0.00212 -0.00205 1.04515 D6 -2.09440 -0.00019 0.00000 -0.00212 -0.00205 -2.09645 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065775 0.000450 NO RMS Force 0.010707 0.000300 NO Maximum Displacement 0.178976 0.001800 NO RMS Displacement 0.048323 0.001200 NO Predicted change in Energy=-9.164076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021354 -0.000000 0.055351 2 6 0 0.041315 -0.000000 1.569622 3 6 0 1.346895 -0.000000 2.291667 4 6 0 1.338472 -0.000000 3.690292 5 6 0 2.537435 -0.000000 4.394209 6 6 0 3.752451 0.000000 3.705450 7 6 0 3.767733 0.000000 2.310655 8 6 0 2.568539 0.000000 1.602986 9 1 0 2.588020 0.000000 0.519172 10 1 0 4.712594 0.000000 1.776111 11 1 0 4.687976 0.000000 4.256620 12 1 0 2.526900 -0.000000 5.479738 13 1 0 0.389149 -0.000000 4.214643 14 8 0 -1.009472 -0.000000 2.207886 15 1 0 -1.017574 -0.000000 -0.276600 16 1 0 0.531154 0.887606 -0.334150 17 1 0 0.531154 -0.887606 -0.334150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514403 0.000000 3 C 2.599648 1.491941 0.000000 4 C 3.866212 2.485932 1.398650 0.000000 5 C 5.015611 3.769470 2.416209 1.390328 0.000000 6 C 5.219608 4.281856 2.790248 2.414027 1.396658 7 C 4.372842 3.799384 2.420912 2.793691 2.419675 8 C 2.980491 2.527443 1.402389 2.422790 2.791396 9 H 2.608238 2.754841 2.163823 3.408427 3.875367 10 H 4.996874 4.675840 3.404956 3.879277 3.403785 11 H 6.279174 5.367626 3.876062 3.397044 2.154938 12 H 5.975094 4.633265 3.399443 2.148134 1.085581 13 H 4.175523 2.667794 2.148282 1.084508 2.155777 14 O 2.386631 1.229445 2.357857 2.776755 4.166601 15 H 1.090671 2.128329 3.490948 4.613804 5.869800 16 H 1.095195 2.156881 2.889324 4.199493 5.212522 17 H 1.095195 2.156881 2.889324 4.199493 5.212522 6 7 8 9 10 6 C 0.000000 7 C 1.394879 0.000000 8 C 2.412883 1.392430 0.000000 9 H 3.392384 2.145025 1.083989 0.000000 10 H 2.155046 1.085588 2.151034 2.468544 0.000000 11 H 1.085815 2.152587 3.396143 4.286996 2.480632 12 H 2.156404 3.403345 3.876976 4.960943 4.300479 13 H 3.401629 3.878144 3.401543 4.300180 4.963730 14 O 4.991855 4.778310 3.628783 3.974130 5.738334 15 H 6.213684 5.439950 4.048833 3.692366 6.086744 16 H 5.242421 4.272971 2.948098 2.397228 4.767126 17 H 5.242421 4.272971 2.948098 2.397228 4.767126 11 12 13 14 15 11 H 0.000000 12 H 2.483197 0.000000 13 H 4.299032 2.484038 0.000000 14 O 6.054604 4.817774 2.446062 0.000000 15 H 7.287207 6.760084 4.706394 2.484499 0.000000 16 H 6.256372 6.210648 4.636759 3.102147 1.785977 17 H 6.256372 6.210648 4.636759 3.102147 1.785977 16 17 16 H 0.000000 17 H 1.775212 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.741534 2.141465 0.000000 2 6 0 0.301565 1.672525 0.000000 3 6 0 0.000000 0.211379 0.000000 4 6 0 -1.337977 -0.196099 -0.000000 5 6 0 -1.653908 -1.550056 -0.000000 6 6 0 -0.635274 -2.505587 -0.000000 7 6 0 0.701084 -2.105795 0.000000 8 6 0 1.020528 -0.750503 0.000000 9 1 0 2.061194 -0.447111 0.000000 10 1 0 1.492204 -2.849185 0.000000 11 1 0 -0.883621 -3.562620 -0.000000 12 1 0 -2.693554 -1.862500 -0.000000 13 1 0 -2.120691 0.554579 -0.000000 14 8 0 -0.620062 2.486245 0.000000 15 1 0 1.749839 3.232104 0.000000 16 1 0 2.264907 1.770401 0.887606 17 1 0 2.264907 1.770401 -0.887606 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6786904 1.2211987 0.9221528 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.2928783160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.741534 2.141465 0.000000 2 C 2 1.9255 1.100 0.301565 1.672525 0.000000 3 C 3 1.9255 1.100 -0.000000 0.211379 0.000000 4 C 4 1.9255 1.100 -1.337977 -0.196099 -0.000000 5 C 5 1.9255 1.100 -1.653908 -1.550056 -0.000000 6 C 6 1.9255 1.100 -0.635274 -2.505587 -0.000000 7 C 7 1.9255 1.100 0.701084 -2.105795 -0.000000 8 C 8 1.9255 1.100 1.020528 -0.750503 0.000000 9 H 9 1.4430 1.100 2.061194 -0.447111 0.000000 10 H 10 1.4430 1.100 1.492204 -2.849185 0.000000 11 H 11 1.4430 1.100 -0.883621 -3.562620 -0.000000 12 H 12 1.4430 1.100 -2.693554 -1.862500 -0.000000 13 H 13 1.4430 1.100 -2.120691 0.554579 -0.000000 14 O 14 1.7500 1.100 -0.620062 2.486245 0.000000 15 H 15 1.4430 1.100 1.749839 3.232104 0.000000 16 H 16 1.4430 1.100 2.264907 1.770401 0.887606 17 H 17 1.4430 1.100 2.264907 1.770401 -0.887606 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.67D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556520/Gau-4423.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993946 0.000000 0.000000 0.109867 Ang= 12.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=100897428. 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= 6272748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1067 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1372 278. Error on total polarization charges = 0.00714 SCF Done: E(RB3LYP) = -384.901865415 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0095 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 -0.000645610 -0.000000000 0.002269143 2 6 -0.005910297 0.000000000 0.005298693 3 6 -0.001124452 -0.000000000 -0.006783537 4 6 0.001514967 -0.000000000 0.004014983 5 6 -0.000407526 0.000000000 0.001892358 6 6 0.001940268 0.000000000 0.001131078 7 6 0.001647759 -0.000000000 -0.000903405 8 6 0.000748358 0.000000000 0.000845477 9 1 0.000132793 -0.000000000 -0.000632274 10 1 0.000424982 -0.000000000 -0.000232646 11 1 0.000475783 0.000000000 0.000340857 12 1 0.000252083 0.000000000 0.000634432 13 1 -0.000616365 0.000000000 -0.000904963 14 8 0.000719273 0.000000000 -0.003083089 15 1 -0.000125727 -0.000000000 -0.000977964 16 1 0.000486855 -0.000427596 -0.001454572 17 1 0.000486855 0.000427596 -0.001454572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783537 RMS 0.001807352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931612 RMS 0.001319545 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.68D-03 DEPred=-9.16D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 5.9916D-01 Trust test= 9.47D-01 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01292 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07086 0.07263 0.15783 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.21997 0.22002 0.23295 Eigenvalues --- 0.24683 0.25000 0.25108 0.28515 0.29834 Eigenvalues --- 0.34774 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34890 0.38290 0.38356 Eigenvalues --- 0.41713 0.41790 0.41790 0.46882 0.72201 RFO step: Lambda=-3.73675248D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04782. Iteration 1 RMS(Cart)= 0.00802771 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 ClnCor: largest displacement from symmetrization is 9.93D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00162 0.00231 0.00149 0.00380 2.86561 R2 2.06107 0.00042 -0.00006 0.00124 0.00118 2.06225 R3 2.06962 0.00040 -0.00047 0.00186 0.00139 2.07101 R4 2.06962 0.00040 -0.00047 0.00186 0.00139 2.07101 R5 2.81936 0.00408 0.00434 0.00626 0.01060 2.82996 R6 2.32331 -0.00222 0.00412 -0.00915 -0.00504 2.31828 R7 2.64307 0.00493 0.00234 0.00754 0.00988 2.65295 R8 2.65013 0.00250 0.00200 0.00250 0.00451 2.65464 R9 2.62734 0.00235 0.00309 0.00042 0.00350 2.63084 R10 2.04942 0.00010 0.00050 -0.00054 -0.00004 2.04938 R11 2.63930 0.00191 0.00252 0.00026 0.00277 2.64207 R12 2.05145 0.00063 0.00040 0.00107 0.00147 2.05292 R13 2.63594 0.00216 0.00268 0.00052 0.00319 2.63913 R14 2.05189 0.00058 0.00038 0.00097 0.00135 2.05324 R15 2.63131 0.00283 0.00290 0.00174 0.00464 2.63595 R16 2.05146 0.00048 0.00040 0.00067 0.00107 2.05253 R17 2.04844 0.00063 0.00054 0.00084 0.00138 2.04983 A1 1.89324 0.00088 0.00083 0.00493 0.00572 1.89896 A2 1.92781 0.00144 -0.00082 0.00947 0.00862 1.93643 A3 1.92781 0.00144 -0.00082 0.00947 0.00862 1.93643 A4 1.91257 -0.00095 -0.00009 -0.00419 -0.00433 1.90825 A5 1.91257 -0.00095 -0.00009 -0.00419 -0.00433 1.90825 A6 1.88986 -0.00190 0.00099 -0.01562 -0.01464 1.87522 A7 2.08916 -0.00202 0.00025 -0.00813 -0.00788 2.08128 A8 2.10347 -0.00162 -0.00043 -0.00540 -0.00583 2.09764 A9 2.09056 0.00364 0.00018 0.01353 0.01371 2.10427 A10 2.06995 0.00016 0.00117 -0.00139 -0.00023 2.06972 A11 2.12309 0.00276 -0.00137 0.01288 0.01150 2.13459 A12 2.09014 -0.00292 0.00020 -0.01148 -0.01127 2.07888 A13 2.09566 0.00174 -0.00006 0.00758 0.00753 2.10318 A14 2.08146 -0.00199 0.00062 -0.01153 -0.01092 2.07054 A15 2.10607 0.00025 -0.00056 0.00395 0.00339 2.10946 A16 2.09500 -0.00015 -0.00003 -0.00084 -0.00088 2.09413 A17 2.09198 0.00034 0.00012 0.00179 0.00191 2.09389 A18 2.09621 -0.00019 -0.00009 -0.00096 -0.00104 2.09517 A19 2.09746 -0.00052 -0.00015 -0.00247 -0.00262 2.09483 A20 2.09348 0.00020 0.00004 0.00096 0.00101 2.09449 A21 2.09225 0.00031 0.00010 0.00150 0.00161 2.09386 A22 2.09296 0.00055 0.00007 0.00178 0.00185 2.09481 A23 2.09660 -0.00028 -0.00011 -0.00080 -0.00091 2.09569 A24 2.09362 -0.00027 0.00004 -0.00098 -0.00094 2.09269 A25 2.09514 0.00130 -0.00004 0.00542 0.00540 2.10054 A26 2.10210 -0.00053 -0.00037 -0.00124 -0.00162 2.10048 A27 2.08595 -0.00078 0.00040 -0.00418 -0.00378 2.08217 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04515 0.00026 -0.00010 0.00365 0.00356 -1.04159 D4 2.09645 0.00026 -0.00010 0.00365 0.00356 2.10001 D5 1.04515 -0.00026 0.00010 -0.00365 -0.00356 1.04159 D6 -2.09645 -0.00026 0.00010 -0.00365 -0.00356 -2.10001 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004932 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.027230 0.001800 NO RMS Displacement 0.008012 0.001200 NO Predicted change in Energy=-2.114738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012691 -0.000000 0.055107 2 6 0 0.029602 -0.000000 1.571428 3 6 0 1.344308 -0.000000 2.288508 4 6 0 1.343746 -0.000000 3.692389 5 6 0 2.542963 -0.000000 4.399531 6 6 0 3.759962 0.000000 3.711304 7 6 0 3.773036 0.000000 2.314798 8 6 0 2.571905 0.000000 1.605578 9 1 0 2.595770 0.000000 0.521120 10 1 0 4.718021 0.000000 1.779327 11 1 0 4.696092 0.000000 4.262853 12 1 0 2.532430 -0.000000 5.485839 13 1 0 0.391678 -0.000000 4.211696 14 8 0 -1.023882 -0.000000 2.200044 15 1 0 -1.024226 -0.000000 -0.285080 16 1 0 0.524998 0.883479 -0.342471 17 1 0 0.524998 -0.883479 -0.342471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516415 0.000000 3 C 2.600247 1.497551 0.000000 4 C 3.873181 2.495086 1.403881 0.000000 5 C 5.027554 3.783538 2.427590 1.392183 0.000000 6 C 5.235438 4.300542 2.803521 2.416291 1.398122 7 C 4.387071 3.816530 2.428870 2.792706 2.420577 8 C 2.992246 2.542532 1.404773 2.421395 2.794103 9 H 2.624779 2.772791 2.165599 3.409474 3.878771 10 H 5.011294 4.693026 3.411921 3.878858 3.405340 11 H 6.295980 5.387012 3.890050 3.400537 2.157463 12 H 5.986814 4.646156 3.410947 2.151612 1.086359 13 H 4.173832 2.664980 2.146196 1.084487 2.159470 14 O 2.382276 1.226779 2.369842 2.798706 4.190481 15 H 1.091295 2.134754 3.497615 4.628990 5.888160 16 H 1.095930 2.165401 2.893762 4.210817 5.228700 17 H 1.095930 2.165401 2.893762 4.210817 5.228700 6 7 8 9 10 6 C 0.000000 7 C 1.396567 0.000000 8 C 2.417759 1.394886 0.000000 9 H 3.395971 2.145515 1.084721 0.000000 10 H 2.156480 1.086152 2.153138 2.467192 0.000000 11 H 1.086529 2.155679 3.401952 4.290911 2.483622 12 H 2.157733 3.405085 3.880462 4.965123 4.302910 13 H 3.405250 3.877087 3.397828 4.298648 4.963231 14 O 5.016879 4.798290 3.644595 3.990071 5.757295 15 H 6.233742 5.456472 4.062849 3.708683 6.102063 16 H 5.261047 4.288515 2.960618 2.411311 4.781632 17 H 5.261047 4.288515 2.960618 2.411311 4.781632 11 12 13 14 15 11 H 0.000000 12 H 2.485383 0.000000 13 H 4.304718 2.491236 0.000000 14 O 6.080566 4.841880 2.459788 0.000000 15 H 7.307922 6.778887 4.714423 2.485124 0.000000 16 H 6.275952 6.227321 4.640986 3.105471 1.784355 17 H 6.275952 6.227321 4.640986 3.105471 1.784355 16 17 16 H 0.000000 17 H 1.766959 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.707997 2.174399 0.000000 2 6 0 0.272259 1.686373 0.000000 3 6 0 0.000000 0.213779 0.000000 4 6 0 -1.334322 -0.222645 -0.000000 5 6 0 -1.633082 -1.582393 -0.000000 6 6 0 -0.600248 -2.524730 -0.000000 7 6 0 0.730959 -2.102491 -0.000000 8 6 0 1.031097 -0.740278 0.000000 9 1 0 2.069117 -0.425420 0.000000 10 1 0 1.533959 -2.833871 0.000000 11 1 0 -0.833030 -3.586030 -0.000000 12 1 0 -2.668709 -1.910497 -0.000000 13 1 0 -2.124166 0.520497 -0.000000 14 8 0 -0.653030 2.491871 0.000000 15 1 0 1.708546 3.265694 0.000000 16 1 0 2.245283 1.811286 0.883479 17 1 0 2.245283 1.811286 -0.883479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6804229 1.2104847 0.9160889 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4290281558 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.707997 2.174399 0.000000 2 C 2 1.9255 1.100 0.272259 1.686373 0.000000 3 C 3 1.9255 1.100 -0.000000 0.213779 -0.000000 4 C 4 1.9255 1.100 -1.334322 -0.222645 -0.000000 5 C 5 1.9255 1.100 -1.633082 -1.582393 -0.000000 6 C 6 1.9255 1.100 -0.600248 -2.524730 -0.000000 7 C 7 1.9255 1.100 0.730959 -2.102491 -0.000000 8 C 8 1.9255 1.100 1.031097 -0.740278 0.000000 9 H 9 1.4430 1.100 2.069117 -0.425420 0.000000 10 H 10 1.4430 1.100 1.533959 -2.833871 0.000000 11 H 11 1.4430 1.100 -0.833030 -3.586030 -0.000000 12 H 12 1.4430 1.100 -2.668709 -1.910497 -0.000000 13 H 13 1.4430 1.100 -2.124166 0.520497 -0.000000 14 O 14 1.7500 1.100 -0.653030 2.491871 0.000000 15 H 15 1.4430 1.100 1.708546 3.265694 0.000000 16 H 16 1.4430 1.100 2.245283 1.811286 0.883479 17 H 17 1.4430 1.100 2.245283 1.811286 -0.883479 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.72D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556520/Gau-4423.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007447 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=100897428. 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= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 354. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 892 125. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1440 1423. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -384.902088920 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0097 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 0.000276853 -0.000000000 0.000245547 2 6 -0.000681211 0.000000000 0.000553679 3 6 0.000168088 -0.000000000 -0.001506463 4 6 0.000664400 -0.000000000 0.000717405 5 6 -0.000823242 -0.000000000 0.000415993 6 6 0.000578986 0.000000000 0.000031359 7 6 0.000091887 0.000000000 -0.000186209 8 6 -0.000299711 0.000000000 0.000297283 9 1 0.000112581 0.000000000 -0.000340474 10 1 -0.000046455 0.000000000 -0.000159523 11 1 0.000014263 -0.000000000 0.000007240 12 1 -0.000046408 0.000000000 0.000034705 13 1 -0.000443572 0.000000000 0.000016813 14 8 0.000119702 0.000000000 0.000552797 15 1 0.000025123 0.000000000 -0.000190100 16 1 0.000144358 -0.000050528 -0.000245027 17 1 0.000144358 0.000050528 -0.000245027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506463 RMS 0.000355628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031673 RMS 0.000253201 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-04 DEPred=-2.11D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2059D-01 Trust test= 1.06D+00 RLast= 4.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01287 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06915 0.07168 0.14274 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16055 0.21580 0.22001 0.22500 Eigenvalues --- 0.24207 0.25022 0.26364 0.28571 0.31316 Eigenvalues --- 0.34669 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34849 0.34948 0.38268 0.38868 Eigenvalues --- 0.41227 0.41790 0.41799 0.47578 0.72520 RFO step: Lambda=-1.92212440D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.06669. Iteration 1 RMS(Cart)= 0.00187610 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 7.13D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 0.00043 0.00025 0.00139 0.00164 2.86725 R2 2.06225 0.00003 0.00008 0.00009 0.00017 2.06241 R3 2.07101 0.00012 0.00009 0.00036 0.00045 2.07146 R4 2.07101 0.00012 0.00009 0.00036 0.00045 2.07146 R5 2.82996 -0.00035 0.00071 -0.00180 -0.00109 2.82887 R6 2.31828 0.00018 -0.00034 0.00012 -0.00021 2.31807 R7 2.65295 0.00071 0.00066 0.00145 0.00211 2.65506 R8 2.65464 -0.00018 0.00030 -0.00071 -0.00041 2.65423 R9 2.63084 -0.00026 0.00023 -0.00091 -0.00067 2.63017 R10 2.04938 0.00040 -0.00000 0.00119 0.00119 2.05057 R11 2.64207 0.00074 0.00018 0.00173 0.00192 2.64399 R12 2.05292 0.00004 0.00010 0.00006 0.00015 2.05307 R13 2.63913 0.00052 0.00021 0.00113 0.00134 2.64047 R14 2.05324 0.00002 0.00009 -0.00000 0.00009 2.05333 R15 2.63595 0.00013 0.00031 0.00006 0.00037 2.63633 R16 2.05253 0.00004 0.00007 0.00007 0.00014 2.05267 R17 2.04983 0.00034 0.00009 0.00099 0.00108 2.05091 A1 1.89896 0.00023 0.00038 0.00180 0.00218 1.90114 A2 1.93643 0.00020 0.00057 0.00099 0.00156 1.93799 A3 1.93643 0.00020 0.00057 0.00099 0.00156 1.93799 A4 1.90825 -0.00016 -0.00029 -0.00051 -0.00081 1.90744 A5 1.90825 -0.00016 -0.00029 -0.00051 -0.00081 1.90744 A6 1.87522 -0.00033 -0.00098 -0.00283 -0.00381 1.87141 A7 2.08128 -0.00082 -0.00053 -0.00338 -0.00390 2.07737 A8 2.09764 0.00103 -0.00039 0.00455 0.00416 2.10180 A9 2.10427 -0.00021 0.00091 -0.00118 -0.00026 2.10401 A10 2.06972 -0.00054 -0.00002 -0.00233 -0.00234 2.06738 A11 2.13459 0.00045 0.00077 0.00186 0.00263 2.13721 A12 2.07888 0.00009 -0.00075 0.00047 -0.00028 2.07859 A13 2.10318 0.00016 0.00050 0.00062 0.00112 2.10431 A14 2.07054 -0.00029 -0.00073 -0.00157 -0.00230 2.06825 A15 2.10946 0.00012 0.00023 0.00095 0.00118 2.11063 A16 2.09413 -0.00023 -0.00006 -0.00096 -0.00102 2.09311 A17 2.09389 0.00006 0.00013 0.00012 0.00025 2.09413 A18 2.09517 0.00016 -0.00007 0.00085 0.00078 2.09594 A19 2.09483 -0.00004 -0.00017 0.00003 -0.00014 2.09469 A20 2.09449 0.00002 0.00007 -0.00001 0.00006 2.09455 A21 2.09386 0.00002 0.00011 -0.00002 0.00009 2.09395 A22 2.09481 0.00009 0.00012 0.00045 0.00058 2.09539 A23 2.09569 0.00012 -0.00006 0.00088 0.00082 2.09651 A24 2.09269 -0.00021 -0.00006 -0.00133 -0.00139 2.09129 A25 2.10054 -0.00008 0.00036 -0.00061 -0.00025 2.10029 A26 2.10048 0.00015 -0.00011 0.00104 0.00093 2.10141 A27 2.08217 -0.00007 -0.00025 -0.00043 -0.00068 2.08149 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04159 0.00008 0.00024 0.00113 0.00137 -1.04022 D4 2.10001 0.00008 0.00024 0.00113 0.00137 2.10138 D5 1.04159 -0.00008 -0.00024 -0.00113 -0.00137 1.04022 D6 -2.10001 -0.00008 -0.00024 -0.00113 -0.00137 -2.10138 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.010059 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-1.052270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013098 -0.000000 0.056584 2 6 0 0.028045 -0.000000 1.573795 3 6 0 1.344104 -0.000000 2.287176 4 6 0 1.343904 -0.000000 3.692173 5 6 0 2.542204 -0.000000 4.400168 6 6 0 3.759977 0.000000 3.711247 7 6 0 3.772633 0.000000 2.314030 8 6 0 2.571527 0.000000 1.604381 9 1 0 2.596440 0.000000 0.519373 10 1 0 4.717084 0.000000 1.777465 11 1 0 4.696265 0.000000 4.262619 12 1 0 2.530999 -0.000000 5.486550 13 1 0 0.390227 -0.000000 4.209838 14 8 0 -1.023539 -0.000000 2.205367 15 1 0 -1.022713 -0.000000 -0.287234 16 1 0 0.526919 0.882435 -0.342017 17 1 0 0.526919 -0.882435 -0.342017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517284 0.000000 3 C 2.597521 1.496972 0.000000 4 C 3.871505 2.493794 1.404997 0.000000 5 C 5.026241 3.782774 2.429028 1.391826 0.000000 6 C 5.234086 4.300699 2.804357 2.416148 1.399137 7 C 4.385221 3.817052 2.428678 2.792491 2.421968 8 C 2.990189 2.543666 1.404555 2.421969 2.795941 9 H 2.624467 2.776410 2.166442 3.411085 3.881174 10 H 5.008883 4.693460 3.411275 3.878717 3.407150 11 H 6.294663 5.387212 3.890932 3.400549 2.158448 12 H 5.985345 4.644829 3.412435 2.151508 1.086440 13 H 4.170341 2.660808 2.146278 1.085116 2.160377 14 O 2.385767 1.226667 2.369056 2.795599 4.187084 15 H 1.091382 2.137175 3.497057 4.629962 5.889004 16 H 1.096169 2.167465 2.891218 4.209614 5.227656 17 H 1.096169 2.167465 2.891218 4.209614 5.227656 6 7 8 9 10 6 C 0.000000 7 C 1.397275 0.000000 8 C 2.418945 1.395083 0.000000 9 H 3.397334 2.145745 1.085294 0.000000 10 H 2.157676 1.086226 2.152527 2.465751 0.000000 11 H 1.086576 2.156408 3.403049 4.291987 2.485241 12 H 2.159187 3.406838 3.882381 4.967608 4.305378 13 H 3.406436 3.877468 3.398011 4.299640 4.963680 14 O 5.014947 4.797403 3.644953 3.993347 5.756548 15 H 6.233937 5.455448 4.061621 3.707948 6.099856 16 H 5.259307 4.285784 2.957631 2.409067 4.777905 17 H 5.259307 4.285784 2.957631 2.409067 4.777905 11 12 13 14 15 11 H 0.000000 12 H 2.487244 0.000000 13 H 4.306361 2.492568 0.000000 14 O 6.078523 4.837448 2.452884 0.000000 15 H 7.308069 6.779782 4.713815 2.492601 0.000000 16 H 6.274139 6.226334 4.638617 3.109948 1.784111 17 H 6.274139 6.226334 4.638617 3.109948 1.784111 16 17 16 H 0.000000 17 H 1.764870 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.688294 2.188459 0.000000 2 6 0 0.255414 1.689454 0.000000 3 6 0 0.000000 0.214433 0.000000 4 6 0 -1.331391 -0.234360 -0.000000 5 6 0 -1.619332 -1.596075 -0.000000 6 6 0 -0.577381 -2.529843 -0.000000 7 6 0 0.750618 -2.095339 -0.000000 8 6 0 1.039230 -0.730436 0.000000 9 1 0 2.075307 -0.407316 0.000000 10 1 0 1.560858 -2.818803 -0.000000 11 1 0 -0.800641 -3.593234 -0.000000 12 1 0 -2.652331 -1.932624 -0.000000 13 1 0 -2.126671 0.503886 -0.000000 14 8 0 -0.679088 2.484073 0.000000 15 1 0 1.683079 3.279829 0.000000 16 1 0 2.230193 1.828958 0.882435 17 1 0 2.230193 1.828958 -0.882435 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6745532 1.2115860 0.9163426 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.3963898990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.688294 2.188459 0.000000 2 C 2 1.9255 1.100 0.255414 1.689454 0.000000 3 C 3 1.9255 1.100 -0.000000 0.214433 0.000000 4 C 4 1.9255 1.100 -1.331391 -0.234360 0.000000 5 C 5 1.9255 1.100 -1.619332 -1.596075 -0.000000 6 C 6 1.9255 1.100 -0.577381 -2.529843 -0.000000 7 C 7 1.9255 1.100 0.750618 -2.095339 0.000000 8 C 8 1.9255 1.100 1.039230 -0.730436 -0.000000 9 H 9 1.4430 1.100 2.075307 -0.407316 -0.000000 10 H 10 1.4430 1.100 1.560858 -2.818803 -0.000000 11 H 11 1.4430 1.100 -0.800641 -3.593234 0.000000 12 H 12 1.4430 1.100 -2.652331 -1.932624 -0.000000 13 H 13 1.4430 1.100 -2.126671 0.503886 0.000000 14 O 14 1.7500 1.100 -0.679088 2.484073 0.000000 15 H 15 1.4430 1.100 1.683079 3.279829 0.000000 16 H 16 1.4430 1.100 2.230193 1.828958 0.882435 17 H 17 1.4430 1.100 2.230193 1.828958 -0.882435 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.73D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556520/Gau-4423.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004589 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=100897428. 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= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1386 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1244 1106. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -384.902099441 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0097 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 -0.000084035 -0.000000000 0.000082309 2 6 0.000014564 -0.000000000 -0.000155354 3 6 0.000323381 0.000000000 -0.000105346 4 6 0.000118384 -0.000000000 0.000131003 5 6 -0.000126744 0.000000000 -0.000074548 6 6 0.000029650 -0.000000000 -0.000236079 7 6 0.000041614 -0.000000000 0.000324195 8 6 -0.000232037 -0.000000000 0.000031266 9 1 0.000050787 0.000000000 0.000060033 10 1 -0.000018539 0.000000000 0.000002231 11 1 -0.000018937 -0.000000000 -0.000025946 12 1 0.000027932 0.000000000 -0.000040067 13 1 0.000026505 0.000000000 -0.000057755 14 8 -0.000089508 -0.000000000 -0.000078639 15 1 -0.000005078 0.000000000 -0.000062729 16 1 -0.000028970 0.000022878 0.000102713 17 1 -0.000028970 -0.000022878 0.000102713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324195 RMS 0.000097104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302261 RMS 0.000069343 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-1.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4853D-01 3.1419D-02 Trust test= 1.00D+00 RLast= 1.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06777 0.07141 0.13808 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16540 0.20706 0.22011 0.22336 Eigenvalues --- 0.24001 0.25072 0.26517 0.29358 0.32425 Eigenvalues --- 0.34759 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34894 0.35410 0.38240 0.39527 Eigenvalues --- 0.40338 0.41787 0.43456 0.48039 0.72962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.22133419D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00702 -0.00702 Iteration 1 RMS(Cart)= 0.00044715 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.89D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86725 -0.00022 0.00001 -0.00065 -0.00064 2.86661 R2 2.06241 0.00002 0.00000 0.00007 0.00007 2.06249 R3 2.07146 -0.00003 0.00000 -0.00007 -0.00006 2.07140 R4 2.07146 -0.00003 0.00000 -0.00007 -0.00006 2.07140 R5 2.82887 0.00020 -0.00001 0.00059 0.00059 2.82945 R6 2.31807 0.00004 -0.00000 0.00004 0.00003 2.31810 R7 2.65506 0.00000 0.00001 0.00010 0.00011 2.65517 R8 2.65423 -0.00017 -0.00000 -0.00041 -0.00041 2.65381 R9 2.63017 -0.00014 -0.00000 -0.00034 -0.00034 2.62983 R10 2.05057 -0.00005 0.00001 -0.00008 -0.00007 2.05050 R11 2.64399 -0.00003 0.00001 0.00001 0.00002 2.64400 R12 2.05307 -0.00004 0.00000 -0.00010 -0.00010 2.05297 R13 2.64047 -0.00030 0.00001 -0.00063 -0.00062 2.63985 R14 2.05333 -0.00003 0.00000 -0.00008 -0.00008 2.05325 R15 2.63633 0.00005 0.00000 0.00013 0.00013 2.63646 R16 2.05267 -0.00002 0.00000 -0.00004 -0.00004 2.05263 R17 2.05091 -0.00006 0.00001 -0.00011 -0.00010 2.05081 A1 1.90114 0.00013 0.00002 0.00091 0.00093 1.90206 A2 1.93799 -0.00013 0.00001 -0.00074 -0.00073 1.93726 A3 1.93799 -0.00013 0.00001 -0.00074 -0.00073 1.93726 A4 1.90744 0.00001 -0.00001 0.00006 0.00005 1.90749 A5 1.90744 0.00001 -0.00001 0.00006 0.00005 1.90749 A6 1.87141 0.00012 -0.00003 0.00045 0.00042 1.87183 A7 2.07737 0.00000 -0.00003 -0.00016 -0.00019 2.07719 A8 2.10180 -0.00013 0.00003 -0.00031 -0.00028 2.10152 A9 2.10401 0.00013 -0.00000 0.00047 0.00047 2.10448 A10 2.06738 -0.00004 -0.00002 -0.00027 -0.00029 2.06709 A11 2.13721 0.00009 0.00002 0.00046 0.00048 2.13769 A12 2.07859 -0.00005 -0.00000 -0.00019 -0.00019 2.07840 A13 2.10431 0.00001 0.00001 0.00012 0.00013 2.10444 A14 2.06825 -0.00005 -0.00002 -0.00037 -0.00039 2.06786 A15 2.11063 0.00003 0.00001 0.00025 0.00026 2.11089 A16 2.09311 0.00001 -0.00001 -0.00001 -0.00001 2.09309 A17 2.09413 0.00002 0.00000 0.00015 0.00015 2.09428 A18 2.09594 -0.00003 0.00001 -0.00014 -0.00014 2.09581 A19 2.09469 -0.00001 -0.00000 -0.00009 -0.00009 2.09459 A20 2.09455 0.00002 0.00000 0.00011 0.00012 2.09466 A21 2.09395 -0.00000 0.00000 -0.00002 -0.00002 2.09393 A22 2.09539 0.00004 0.00000 0.00015 0.00016 2.09554 A23 2.09651 -0.00001 0.00001 0.00001 0.00002 2.09652 A24 2.09129 -0.00002 -0.00001 -0.00016 -0.00017 2.09112 A25 2.10029 0.00001 -0.00000 0.00001 0.00001 2.10030 A26 2.10141 0.00005 0.00001 0.00035 0.00035 2.10176 A27 2.08149 -0.00006 -0.00000 -0.00036 -0.00036 2.08112 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04022 0.00001 0.00001 0.00020 0.00021 -1.04001 D4 2.10138 0.00001 0.00001 0.00020 0.00021 2.10159 D5 1.04022 -0.00001 -0.00001 -0.00020 -0.00021 1.04001 D6 -2.10138 -0.00001 -0.00001 -0.00020 -0.00021 -2.10159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-6.106455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012671 0.000000 0.056842 2 6 0 0.027774 -0.000000 1.573711 3 6 0 1.344315 -0.000000 2.286855 4 6 0 1.344123 -0.000000 3.691912 5 6 0 2.542177 -0.000000 4.399966 6 6 0 3.760037 0.000000 3.711178 7 6 0 3.772717 0.000000 2.314288 8 6 0 2.571674 0.000000 1.604392 9 1 0 2.597170 0.000000 0.519453 10 1 0 4.717149 0.000000 1.777735 11 1 0 4.696292 0.000000 4.262528 12 1 0 2.530998 -0.000000 5.486296 13 1 0 0.390282 -0.000000 4.209194 14 8 0 -1.023935 -0.000000 2.205109 15 1 0 -1.022894 0.000000 -0.287838 16 1 0 0.526771 0.882547 -0.341061 17 1 0 0.526771 -0.882547 -0.341061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516944 0.000000 3 C 2.597351 1.497282 0.000000 4 C 3.871240 2.493902 1.405057 0.000000 5 C 5.026046 3.782848 2.429015 1.391645 0.000000 6 C 5.234208 4.300994 2.804356 2.415991 1.399147 7 C 4.385660 3.817466 2.428557 2.792117 2.421628 8 C 2.990554 2.544085 1.404338 2.421698 2.795730 9 H 2.625576 2.777275 2.166416 3.410957 3.880903 10 H 5.009350 4.693811 3.411043 3.878322 3.406846 11 H 6.294768 5.387466 3.890891 3.400388 2.158494 12 H 5.985060 4.644830 3.412424 2.151392 1.086387 13 H 4.169487 2.660298 2.146058 1.085077 2.160335 14 O 2.385289 1.226685 2.369660 2.796119 4.187429 15 H 1.091421 2.137585 3.497531 4.630462 5.889418 16 H 1.096136 2.166619 2.890191 4.208541 5.226671 17 H 1.096136 2.166619 2.890191 4.208541 5.226671 6 7 8 9 10 6 C 0.000000 7 C 1.396948 0.000000 8 C 2.418833 1.395154 0.000000 9 H 3.396965 2.145540 1.085239 0.000000 10 H 2.157374 1.086205 2.152466 2.465276 0.000000 11 H 1.086536 2.156069 3.402894 4.291495 2.484881 12 H 2.159069 3.406391 3.882116 4.967284 4.304959 13 H 3.406357 3.877052 3.397567 4.299366 4.963242 14 O 5.015440 4.797895 3.645445 3.994226 5.756969 15 H 6.234466 5.456092 4.062198 3.708987 6.100384 16 H 5.258663 4.285549 2.957246 2.409548 4.777808 17 H 5.258663 4.285549 2.957246 2.409548 4.777808 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.306340 2.492720 0.000000 14 O 6.078978 4.837741 2.452829 0.000000 15 H 7.308551 6.780175 4.713848 2.492946 0.000000 16 H 6.273501 6.225263 4.637061 3.109109 1.784148 17 H 6.273501 6.225263 4.637061 3.109109 1.784148 16 17 16 H 0.000000 17 H 1.765093 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.684513 2.191306 -0.000000 2 6 0 0.252773 1.690067 -0.000000 3 6 0 0.000000 0.214276 -0.000000 4 6 0 -1.330755 -0.236585 -0.000000 5 6 0 -1.616744 -1.598527 -0.000000 6 6 0 -0.573461 -2.530821 0.000000 7 6 0 0.753569 -2.094409 0.000000 8 6 0 1.040342 -0.729045 0.000000 9 1 0 2.076045 -0.404912 0.000000 10 1 0 1.564900 -2.816616 0.000000 11 1 0 -0.795080 -3.594515 0.000000 12 1 0 -2.649167 -1.936666 -0.000000 13 1 0 -2.126856 0.500718 -0.000000 14 8 0 -0.682821 2.483427 -0.000000 15 1 0 1.678519 3.282711 -0.000000 16 1 0 2.226389 1.832147 0.882547 17 1 0 2.226389 1.832147 -0.882547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6755781 1.2113951 0.9162984 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4034799205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.684513 2.191306 0.000000 2 C 2 1.9255 1.100 0.252773 1.690067 -0.000000 3 C 3 1.9255 1.100 0.000000 0.214276 0.000000 4 C 4 1.9255 1.100 -1.330755 -0.236585 0.000000 5 C 5 1.9255 1.100 -1.616744 -1.598527 -0.000000 6 C 6 1.9255 1.100 -0.573461 -2.530821 0.000000 7 C 7 1.9255 1.100 0.753569 -2.094409 0.000000 8 C 8 1.9255 1.100 1.040342 -0.729045 0.000000 9 H 9 1.4430 1.100 2.076045 -0.404912 0.000000 10 H 10 1.4430 1.100 1.564900 -2.816616 0.000000 11 H 11 1.4430 1.100 -0.795080 -3.594515 -0.000000 12 H 12 1.4430 1.100 -2.649167 -1.936666 -0.000000 13 H 13 1.4430 1.100 -2.126856 0.500718 -0.000000 14 O 14 1.7500 1.100 -0.682821 2.483427 -0.000000 15 H 15 1.4430 1.100 1.678519 3.282711 0.000000 16 H 16 1.4430 1.100 2.226389 1.832147 0.882547 17 H 17 1.4430 1.100 2.226389 1.832147 -0.882547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.72D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556520/Gau-4423.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000770 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=100897428. 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= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 891 124. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 9.50D-16 for 1013 849. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -384.902100250 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0097 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 -0.000001187 -0.000000000 -0.000009970 2 6 -0.000023057 0.000000000 -0.000080643 3 6 0.000080495 -0.000000000 -0.000005956 4 6 -0.000008300 0.000000000 0.000042639 5 6 -0.000047949 0.000000000 -0.000008053 6 6 0.000023327 -0.000000000 -0.000065146 7 6 0.000044378 0.000000000 0.000094180 8 6 -0.000117911 0.000000000 -0.000041092 9 1 0.000018081 -0.000000000 0.000014785 10 1 -0.000003789 -0.000000000 -0.000009693 11 1 -0.000002757 0.000000000 0.000002376 12 1 0.000011946 0.000000000 -0.000001288 13 1 0.000012824 -0.000000000 -0.000012277 14 8 0.000017071 -0.000000000 0.000028899 15 1 0.000013908 0.000000000 0.000005001 16 1 -0.000008540 0.000010968 0.000023119 17 1 -0.000008540 -0.000010968 0.000023119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117911 RMS 0.000032251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053696 RMS 0.000016073 Search for a local minimum. Step number 5 out of a maximum of 88 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= -8.09D-07 DEPred=-6.11D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.25D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06860 0.07138 0.13183 Eigenvalues --- 0.14984 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16035 0.16174 0.20821 0.21987 0.22394 Eigenvalues --- 0.23863 0.24998 0.26454 0.29063 0.33533 Eigenvalues --- 0.34731 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34861 0.34920 0.35582 0.38093 0.38486 Eigenvalues --- 0.40310 0.41798 0.42781 0.47514 0.72936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.92708775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20603 -0.20769 0.00166 Iteration 1 RMS(Cart)= 0.00011439 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.28D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86661 -0.00004 -0.00013 -0.00003 -0.00017 2.86644 R2 2.06249 -0.00002 0.00001 -0.00006 -0.00005 2.06244 R3 2.07140 -0.00000 -0.00001 0.00000 -0.00001 2.07139 R4 2.07140 -0.00000 -0.00001 0.00000 -0.00001 2.07139 R5 2.82945 0.00001 0.00012 -0.00002 0.00010 2.82955 R6 2.31810 -0.00000 0.00001 -0.00000 0.00000 2.31810 R7 2.65517 0.00001 0.00002 0.00005 0.00007 2.65524 R8 2.65381 -0.00005 -0.00008 -0.00008 -0.00016 2.65366 R9 2.62983 -0.00002 -0.00007 -0.00001 -0.00008 2.62975 R10 2.05050 -0.00002 -0.00002 -0.00003 -0.00005 2.05045 R11 2.64400 0.00002 0.00000 0.00007 0.00007 2.64408 R12 2.05297 -0.00000 -0.00002 0.00002 -0.00000 2.05297 R13 2.63985 -0.00005 -0.00013 -0.00003 -0.00016 2.63969 R14 2.05325 -0.00000 -0.00002 0.00001 -0.00000 2.05325 R15 2.63646 0.00005 0.00003 0.00014 0.00017 2.63663 R16 2.05263 0.00000 -0.00001 0.00001 0.00000 2.05263 R17 2.05081 -0.00001 -0.00002 -0.00002 -0.00004 2.05076 A1 1.90206 0.00001 0.00019 -0.00007 0.00012 1.90218 A2 1.93726 -0.00003 -0.00015 -0.00006 -0.00021 1.93705 A3 1.93726 -0.00003 -0.00015 -0.00006 -0.00021 1.93705 A4 1.90749 0.00001 0.00001 0.00002 0.00003 1.90752 A5 1.90749 0.00001 0.00001 0.00002 0.00003 1.90752 A6 1.87183 0.00003 0.00009 0.00015 0.00024 1.87208 A7 2.07719 0.00000 -0.00003 0.00002 -0.00002 2.07717 A8 2.10152 0.00004 -0.00006 0.00023 0.00016 2.10168 A9 2.10448 -0.00004 0.00010 -0.00025 -0.00015 2.10433 A10 2.06709 -0.00002 -0.00006 -0.00005 -0.00011 2.06699 A11 2.13769 0.00000 0.00009 -0.00005 0.00005 2.13774 A12 2.07840 0.00002 -0.00004 0.00010 0.00006 2.07846 A13 2.10444 -0.00001 0.00003 -0.00005 -0.00003 2.10441 A14 2.06786 -0.00000 -0.00008 0.00002 -0.00006 2.06780 A15 2.11089 0.00001 0.00005 0.00003 0.00008 2.11097 A16 2.09309 0.00000 -0.00000 0.00000 0.00000 2.09309 A17 2.09428 0.00001 0.00003 0.00006 0.00009 2.09437 A18 2.09581 -0.00001 -0.00003 -0.00006 -0.00009 2.09572 A19 2.09459 0.00000 -0.00002 0.00001 -0.00001 2.09459 A20 2.09466 -0.00001 0.00002 -0.00005 -0.00003 2.09463 A21 2.09393 0.00000 -0.00000 0.00004 0.00003 2.09396 A22 2.09554 0.00000 0.00003 0.00001 0.00004 2.09558 A23 2.09652 0.00001 0.00000 0.00006 0.00006 2.09658 A24 2.09112 -0.00001 -0.00003 -0.00006 -0.00010 2.09102 A25 2.10030 -0.00001 0.00000 -0.00007 -0.00007 2.10023 A26 2.10176 0.00003 0.00007 0.00012 0.00020 2.10196 A27 2.08112 -0.00001 -0.00007 -0.00005 -0.00013 2.08100 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04001 -0.00000 0.00004 -0.00005 -0.00001 -1.04002 D4 2.10159 -0.00000 0.00004 -0.00005 -0.00001 2.10157 D5 1.04001 0.00000 -0.00004 0.00005 0.00001 1.04002 D6 -2.10159 0.00000 -0.00004 0.00005 0.00001 -2.10157 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.463573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4973 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2267 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4043 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3991 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3952 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.9801 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9969 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9969 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2912 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2912 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.014 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4082 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5778 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4357 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4806 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0837 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5754 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4795 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.9451 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9254 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0809 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0114 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0153 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9733 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0658 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1219 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8123 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3383 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4221 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2397 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5879 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4121 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5879 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4121 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 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 0.012671 0.000000 0.056842 2 6 0 0.027774 -0.000000 1.573711 3 6 0 1.344315 -0.000000 2.286855 4 6 0 1.344123 -0.000000 3.691912 5 6 0 2.542177 -0.000000 4.399966 6 6 0 3.760037 0.000000 3.711178 7 6 0 3.772717 0.000000 2.314288 8 6 0 2.571674 0.000000 1.604392 9 1 0 2.597170 0.000000 0.519453 10 1 0 4.717149 0.000000 1.777735 11 1 0 4.696292 0.000000 4.262528 12 1 0 2.530998 -0.000000 5.486296 13 1 0 0.390282 -0.000000 4.209194 14 8 0 -1.023935 -0.000000 2.205109 15 1 0 -1.022894 0.000000 -0.287838 16 1 0 0.526771 0.882547 -0.341061 17 1 0 0.526771 -0.882547 -0.341061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516944 0.000000 3 C 2.597351 1.497282 0.000000 4 C 3.871240 2.493902 1.405057 0.000000 5 C 5.026046 3.782848 2.429015 1.391645 0.000000 6 C 5.234208 4.300994 2.804356 2.415991 1.399147 7 C 4.385660 3.817466 2.428557 2.792117 2.421628 8 C 2.990554 2.544085 1.404338 2.421698 2.795730 9 H 2.625576 2.777275 2.166416 3.410957 3.880903 10 H 5.009350 4.693811 3.411043 3.878322 3.406846 11 H 6.294768 5.387466 3.890891 3.400388 2.158494 12 H 5.985060 4.644830 3.412424 2.151392 1.086387 13 H 4.169487 2.660298 2.146058 1.085077 2.160335 14 O 2.385289 1.226685 2.369660 2.796119 4.187429 15 H 1.091421 2.137585 3.497531 4.630462 5.889418 16 H 1.096136 2.166619 2.890191 4.208541 5.226671 17 H 1.096136 2.166619 2.890191 4.208541 5.226671 6 7 8 9 10 6 C 0.000000 7 C 1.396948 0.000000 8 C 2.418833 1.395154 0.000000 9 H 3.396965 2.145540 1.085239 0.000000 10 H 2.157374 1.086205 2.152466 2.465276 0.000000 11 H 1.086536 2.156069 3.402894 4.291495 2.484881 12 H 2.159069 3.406391 3.882116 4.967284 4.304959 13 H 3.406357 3.877052 3.397567 4.299366 4.963242 14 O 5.015440 4.797895 3.645445 3.994226 5.756969 15 H 6.234466 5.456092 4.062198 3.708987 6.100384 16 H 5.258663 4.285549 2.957246 2.409548 4.777808 17 H 5.258663 4.285549 2.957246 2.409548 4.777808 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.306340 2.492720 0.000000 14 O 6.078978 4.837741 2.452829 0.000000 15 H 7.308551 6.780175 4.713848 2.492946 0.000000 16 H 6.273501 6.225263 4.637061 3.109109 1.784148 17 H 6.273501 6.225263 4.637061 3.109109 1.784148 16 17 16 H 0.000000 17 H 1.765093 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.684513 2.191306 -0.000000 2 6 0 0.252773 1.690067 -0.000000 3 6 0 -0.000000 0.214276 -0.000000 4 6 0 -1.330755 -0.236585 0.000000 5 6 0 -1.616744 -1.598527 0.000000 6 6 0 -0.573461 -2.530821 0.000000 7 6 0 0.753569 -2.094409 0.000000 8 6 0 1.040342 -0.729045 -0.000000 9 1 0 2.076045 -0.404912 -0.000000 10 1 0 1.564900 -2.816616 -0.000000 11 1 0 -0.795080 -3.594515 0.000000 12 1 0 -2.649167 -1.936666 0.000000 13 1 0 -2.126856 0.500718 0.000000 14 8 0 -0.682821 2.483427 -0.000000 15 1 0 1.678519 3.282711 -0.000000 16 1 0 2.226389 1.832147 0.882547 17 1 0 2.226389 1.832147 -0.882547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6755781 1.2113951 0.9162984 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14081 -10.28141 -10.20324 -10.20259 -10.20190 Alpha occ. eigenvalues -- -10.19859 -10.19819 -10.19747 -10.18659 -1.03863 Alpha occ. eigenvalues -- -0.86237 -0.77378 -0.75335 -0.72987 -0.63046 Alpha occ. eigenvalues -- -0.60935 -0.55340 -0.51259 -0.46662 -0.46048 Alpha occ. eigenvalues -- -0.44747 -0.44238 -0.42797 -0.41724 -0.39099 Alpha occ. eigenvalues -- -0.37940 -0.35991 -0.35408 -0.34768 -0.26149 Alpha occ. eigenvalues -- -0.25898 -0.25455 Alpha virt. eigenvalues -- -0.05817 -0.00869 0.03880 0.09276 0.11970 Alpha virt. eigenvalues -- 0.14813 0.15434 0.16066 0.16649 0.18259 Alpha virt. eigenvalues -- 0.18890 0.19981 0.22335 0.26845 0.29023 Alpha virt. eigenvalues -- 0.30232 0.31732 0.34842 0.36758 0.48042 Alpha virt. eigenvalues -- 0.50711 0.52085 0.53097 0.53895 0.55340 Alpha virt. eigenvalues -- 0.56582 0.58211 0.58557 0.59910 0.60003 Alpha virt. eigenvalues -- 0.60874 0.61387 0.64661 0.66642 0.67097 Alpha virt. eigenvalues -- 0.68840 0.72671 0.74721 0.76870 0.81558 Alpha virt. eigenvalues -- 0.82278 0.83269 0.84496 0.85926 0.87482 Alpha virt. eigenvalues -- 0.89934 0.90648 0.92958 0.94154 0.96498 Alpha virt. eigenvalues -- 0.98414 1.01460 1.03095 1.05675 1.08568 Alpha virt. eigenvalues -- 1.12723 1.15891 1.17999 1.24527 1.27914 Alpha virt. eigenvalues -- 1.30922 1.32026 1.41647 1.42470 1.42746 Alpha virt. eigenvalues -- 1.44972 1.45779 1.47847 1.48382 1.50275 Alpha virt. eigenvalues -- 1.65960 1.68242 1.75277 1.76402 1.79984 Alpha virt. eigenvalues -- 1.82848 1.85719 1.88585 1.90536 1.93118 Alpha virt. eigenvalues -- 1.97275 1.98833 2.02575 2.04677 2.05837 Alpha virt. eigenvalues -- 2.13604 2.13688 2.14799 2.17843 2.24288 Alpha virt. eigenvalues -- 2.26931 2.27425 2.28431 2.30008 2.38485 Alpha virt. eigenvalues -- 2.43213 2.50638 2.57921 2.58758 2.59800 Alpha virt. eigenvalues -- 2.64658 2.66323 2.74333 2.74516 2.76809 Alpha virt. eigenvalues -- 2.86432 2.95893 2.97399 3.14654 3.41135 Alpha virt. eigenvalues -- 3.95574 4.07584 4.10351 4.12396 4.22108 Alpha virt. eigenvalues -- 4.31035 4.33549 4.49097 4.70632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366264 0.328256 -0.115561 0.010430 -0.000112 -0.000010 2 C 0.328256 4.537036 0.288487 -0.030728 0.006615 0.000065 3 C -0.115561 0.288487 5.002645 0.479641 -0.022134 -0.035612 4 C 0.010430 -0.030728 0.479641 5.046477 0.491096 -0.031877 5 C -0.000112 0.006615 -0.022134 0.491096 4.917512 0.531282 6 C -0.000010 0.000065 -0.035612 -0.031877 0.531282 4.870018 7 C -0.000104 0.004511 -0.014531 -0.040802 -0.028904 0.543331 8 C -0.009450 -0.041421 0.502618 -0.080071 -0.039956 -0.036151 9 H 0.007892 -0.011809 -0.038034 0.005469 0.000273 0.004571 10 H 0.000007 -0.000108 0.003319 0.000693 0.004402 -0.041200 11 H -0.000000 0.000008 0.000632 0.004300 -0.041209 0.363060 12 H 0.000002 -0.000132 0.003440 -0.039473 0.363998 -0.041699 13 H 0.000731 -0.009904 -0.048893 0.355936 -0.041583 0.004490 14 O -0.092416 0.573198 -0.088800 -0.000761 0.001123 -0.000016 15 H 0.349150 -0.021250 0.005593 -0.000135 0.000001 0.000000 16 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 17 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000104 -0.009450 0.007892 0.000007 -0.000000 0.000002 2 C 0.004511 -0.041421 -0.011809 -0.000108 0.000008 -0.000132 3 C -0.014531 0.502618 -0.038034 0.003319 0.000632 0.003440 4 C -0.040802 -0.080071 0.005469 0.000693 0.004300 -0.039473 5 C -0.028904 -0.039956 0.000273 0.004402 -0.041209 0.363998 6 C 0.543331 -0.036151 0.004571 -0.041200 0.363060 -0.041699 7 C 4.880099 0.517346 -0.042672 0.362976 -0.040988 0.004425 8 C 0.517346 5.039851 0.356918 -0.038044 0.004642 0.000697 9 H -0.042672 0.356918 0.562663 -0.005022 -0.000163 0.000015 10 H 0.362976 -0.038044 -0.005022 0.562677 -0.005092 -0.000162 11 H -0.040988 0.004642 -0.000163 -0.005092 0.562962 -0.005035 12 H 0.004425 0.000697 0.000015 -0.000162 -0.005035 0.563866 13 H 0.000217 0.005925 -0.000147 0.000016 -0.000152 -0.004738 14 O -0.000068 0.004412 0.000057 0.000000 0.000000 0.000003 15 H -0.000000 0.000135 -0.000064 -0.000000 -0.000000 -0.000000 16 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 17 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 13 14 15 16 17 1 C 0.000731 -0.092416 0.349150 0.350809 0.350809 2 C -0.009904 0.573198 -0.021250 -0.016776 -0.016776 3 C -0.048893 -0.088800 0.005593 0.001298 0.001298 4 C 0.355936 -0.000761 -0.000135 -0.000342 -0.000342 5 C -0.041583 0.001123 0.000001 -0.000004 -0.000004 6 C 0.004490 -0.000016 0.000000 0.000002 0.000002 7 C 0.000217 -0.000068 -0.000000 0.000095 0.000095 8 C 0.005925 0.004412 0.000135 0.000443 0.000443 9 H -0.000147 0.000057 -0.000064 0.000954 0.000954 10 H 0.000016 0.000000 -0.000000 -0.000004 -0.000004 11 H -0.000152 0.000000 -0.000000 0.000000 0.000000 12 H -0.004738 0.000003 -0.000000 0.000000 0.000000 13 H 0.563253 0.017620 -0.000017 -0.000021 -0.000021 14 O 0.017620 8.074331 0.006034 0.001481 0.001481 15 H -0.000017 0.006034 0.527413 -0.021240 -0.021240 16 H -0.000021 0.001481 -0.021240 0.521630 -0.026401 17 H -0.000021 0.001481 -0.021240 -0.026401 0.521630 Mulliken charges: 1 1 C -0.546694 2 C 0.410728 3 C 0.074591 4 C -0.169512 5 C -0.142397 6 C -0.130256 7 C -0.145025 8 C -0.188335 9 H 0.158143 10 H 0.155545 11 H 0.157035 12 H 0.154792 13 H 0.157288 14 O -0.497679 15 H 0.175620 16 H 0.188078 17 H 0.188078 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005082 2 C 0.410728 3 C 0.074591 4 C -0.012224 5 C 0.012395 6 C 0.026779 7 C 0.010520 8 C -0.030192 14 O -0.497679 Electronic spatial extent (au): = 1236.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3854 Y= -3.1735 Z= 0.0000 Tot= 3.9700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8601 YY= -53.4970 ZZ= -54.0387 XY= 6.1565 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2718 YY= -2.3650 ZZ= -2.9068 XY= 6.1565 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5288 YYY= -32.0171 ZZZ= 0.0000 XYY= 11.9060 XXY= -2.6636 XXZ= -0.0000 XZZ= 1.6434 YZZ= 8.7029 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.7813 YYYY= -1068.6487 ZZZZ= -59.8303 XXXY= -88.2123 XXXZ= -0.0000 YYYX= -56.2330 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -245.7695 XXZZ= -92.3161 YYZZ= -199.4832 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -32.9412 N-N= 4.004034799205D+02 E-N=-1.694993027690D+03 KE= 3.812130982745D+02 Symmetry A' KE= 3.691623567291D+02 Symmetry A" KE= 1.205074154540D+01 B after Tr= -0.002390 -0.000000 -0.007179 Rot= 0.999999 0.000000 0.001121 -0.000000 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51694445 B2=1.49728176 B3=1.40505694 B4=1.39164502 B5=1.39914685 B6=1.39694798 B7=1.4043383 B8=1.08523928 B9=1.08620462 B10=1.0865356 B11=1.0863867 B12=1.08507739 B13=1.22668509 B14=1.09142076 B15=1.09613598 B16=1.09613598 A1=119.01400892 A2=118.43571018 A3=120.57541855 A4=119.92544832 A5=120.01137704 A6=119.08369001 A7=120.42208732 A8=119.81227039 A9=120.01531635 A10=120.08090233 A11=120.94509744 A12=120.40817863 A13=108.98006581 A14=110.99685714 A15=110.99685714 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.58794258 D14=59.58794258 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H8O1\BESSELMAN\29-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connect ivity\\C8H8O acetophenone in ethanol\\0,1\C,0.0126709356,0.,0.05684164 69\C,0.027774411,0.,1.5737109026\C,1.3443147047,0.,2.2868548684\C,1.34 41228572,0.,3.6919117997\C,2.5421773606,0.,4.3999663665\C,3.7600372741 ,0.,3.7111781985\C,3.7727170339,0.,2.3142877643\C,2.5716740652,0.,1.60 43923761\H,2.5971704801,0.,0.5194526398\H,4.7171491248,0.,1.7777353419 \H,4.6962918046,0.,4.2625284256\H,2.5309982818,0.,5.4862955505\H,0.390 2823105,0.,4.2091942624\O,-1.0239352377,0.,2.2051086525\H,-1.022894368 1,0.,-0.2878376061\H,0.5267714269,0.8825466477,-0.3410605949\H,0.52677 14269,-0.8825466477,-0.3410605949\\Version=ES64L-G16RevC.01\State=1-A' \HF=-384.9021003\RMSD=7.825e-09\RMSF=3.225e-05\Dipole=1.4837275,0.,-0. 4880161\Quadrupole=-3.9564229,-2.1611194,6.1175423,0.,1.9076862,0.\PG= CS [SG(C8H6O1),X(H2)]\\@ The archive entry for this job was punched. THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 14 minutes 9.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:45:28 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-13362/556520/Gau-4423.chk" ----------------------------- C8H8O acetophenone in ethanol ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0126709356,0.,0.0568416469 C,0,0.027774411,0.,1.5737109026 C,0,1.3443147047,0.,2.2868548684 C,0,1.3441228572,0.,3.6919117997 C,0,2.5421773606,0.,4.3999663665 C,0,3.7600372741,0.,3.7111781985 C,0,3.7727170339,0.,2.3142877643 C,0,2.5716740652,0.,1.6043923761 H,0,2.5971704801,0.,0.5194526398 H,0,4.7171491248,0.,1.7777353419 H,0,4.6962918046,0.,4.2625284256 H,0,2.5309982818,0.,5.4862955505 H,0,0.3902823105,0.,4.2091942624 O,0,-1.0239352377,0.,2.2051086525 H,0,-1.0228943681,0.,-0.2878376061 H,0,0.5267714269,0.8825466477,-0.3410605949 H,0,0.5267714269,-0.8825466477,-0.3410605949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4973 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2267 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4051 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4043 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3916 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3991 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3969 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3952 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.9801 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9969 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9969 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.2912 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.2912 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.2482 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.014 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.4082 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.5778 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4357 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.4806 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0837 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5754 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4795 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.9451 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9254 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9936 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0809 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0114 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0153 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9733 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0658 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1219 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8123 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.3383 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.4221 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.2397 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.5879 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.4121 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.5879 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.4121 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 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 0.012671 0.000000 0.056842 2 6 0 0.027774 0.000000 1.573711 3 6 0 1.344315 0.000000 2.286855 4 6 0 1.344123 -0.000000 3.691912 5 6 0 2.542177 -0.000000 4.399966 6 6 0 3.760037 -0.000000 3.711178 7 6 0 3.772717 -0.000000 2.314288 8 6 0 2.571674 0.000000 1.604392 9 1 0 2.597170 0.000000 0.519453 10 1 0 4.717149 0.000000 1.777735 11 1 0 4.696292 -0.000000 4.262528 12 1 0 2.530998 -0.000000 5.486296 13 1 0 0.390282 -0.000000 4.209194 14 8 0 -1.023935 0.000000 2.205109 15 1 0 -1.022894 0.000000 -0.287838 16 1 0 0.526771 0.882547 -0.341061 17 1 0 0.526771 -0.882547 -0.341061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516944 0.000000 3 C 2.597351 1.497282 0.000000 4 C 3.871240 2.493902 1.405057 0.000000 5 C 5.026046 3.782848 2.429015 1.391645 0.000000 6 C 5.234208 4.300994 2.804356 2.415991 1.399147 7 C 4.385660 3.817466 2.428557 2.792117 2.421628 8 C 2.990554 2.544085 1.404338 2.421698 2.795730 9 H 2.625576 2.777275 2.166416 3.410957 3.880903 10 H 5.009350 4.693811 3.411043 3.878322 3.406846 11 H 6.294768 5.387466 3.890891 3.400388 2.158494 12 H 5.985060 4.644830 3.412424 2.151392 1.086387 13 H 4.169487 2.660298 2.146058 1.085077 2.160335 14 O 2.385289 1.226685 2.369660 2.796119 4.187429 15 H 1.091421 2.137585 3.497531 4.630462 5.889418 16 H 1.096136 2.166619 2.890191 4.208541 5.226671 17 H 1.096136 2.166619 2.890191 4.208541 5.226671 6 7 8 9 10 6 C 0.000000 7 C 1.396948 0.000000 8 C 2.418833 1.395154 0.000000 9 H 3.396965 2.145540 1.085239 0.000000 10 H 2.157374 1.086205 2.152466 2.465276 0.000000 11 H 1.086536 2.156069 3.402894 4.291495 2.484881 12 H 2.159069 3.406391 3.882116 4.967284 4.304959 13 H 3.406357 3.877052 3.397567 4.299366 4.963242 14 O 5.015440 4.797895 3.645445 3.994226 5.756969 15 H 6.234466 5.456092 4.062198 3.708987 6.100384 16 H 5.258663 4.285549 2.957246 2.409548 4.777808 17 H 5.258663 4.285549 2.957246 2.409548 4.777808 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.306340 2.492720 0.000000 14 O 6.078978 4.837741 2.452829 0.000000 15 H 7.308551 6.780175 4.713848 2.492946 0.000000 16 H 6.273501 6.225263 4.637061 3.109109 1.784148 17 H 6.273501 6.225263 4.637061 3.109109 1.784148 16 17 16 H 0.000000 17 H 1.765093 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.684513 2.191306 0.000000 2 6 0 0.252773 1.690067 0.000000 3 6 0 0.000000 0.214276 0.000000 4 6 0 -1.330755 -0.236585 0.000000 5 6 0 -1.616744 -1.598527 -0.000000 6 6 0 -0.573461 -2.530821 -0.000000 7 6 0 0.753569 -2.094409 -0.000000 8 6 0 1.040342 -0.729045 -0.000000 9 1 0 2.076045 -0.404912 -0.000000 10 1 0 1.564900 -2.816616 -0.000000 11 1 0 -0.795080 -3.594515 -0.000000 12 1 0 -2.649167 -1.936666 -0.000000 13 1 0 -2.126856 0.500718 0.000000 14 8 0 -0.682821 2.483427 0.000000 15 1 0 1.678519 3.282711 0.000000 16 1 0 2.226389 1.832147 0.882547 17 1 0 2.226389 1.832147 -0.882547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6755781 1.2113951 0.9162984 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4034799205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 17. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.684513 2.191306 0.000000 2 C 2 1.9255 1.100 0.252773 1.690067 0.000000 3 C 3 1.9255 1.100 -0.000000 0.214276 0.000000 4 C 4 1.9255 1.100 -1.330755 -0.236585 0.000000 5 C 5 1.9255 1.100 -1.616744 -1.598527 -0.000000 6 C 6 1.9255 1.100 -0.573461 -2.530821 -0.000000 7 C 7 1.9255 1.100 0.753569 -2.094409 -0.000000 8 C 8 1.9255 1.100 1.040342 -0.729045 -0.000000 9 H 9 1.4430 1.100 2.076045 -0.404912 -0.000000 10 H 10 1.4430 1.100 1.564900 -2.816616 -0.000000 11 H 11 1.4430 1.100 -0.795080 -3.594515 -0.000000 12 H 12 1.4430 1.100 -2.649167 -1.936666 0.000000 13 H 13 1.4430 1.100 -2.126856 0.500718 0.000000 14 O 14 1.7500 1.100 -0.682821 2.483427 0.000000 15 H 15 1.4430 1.100 1.678519 3.282711 0.000000 16 H 16 1.4430 1.100 2.226389 1.832147 0.882547 17 H 17 1.4430 1.100 2.226389 1.832147 -0.882547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.72D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556520/Gau-4423.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=100897428. 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= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1385 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1437 206. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -384.902100250 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10578815D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=100904555. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 7.47D-15 1.96D-09 XBig12= 1.49D+02 7.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.47D-15 1.96D-09 XBig12= 2.05D+01 9.77D-01. 51 vectors produced by pass 2 Test12= 7.47D-15 1.96D-09 XBig12= 1.47D-01 5.98D-02. 51 vectors produced by pass 3 Test12= 7.47D-15 1.96D-09 XBig12= 3.96D-04 2.86D-03. 51 vectors produced by pass 4 Test12= 7.47D-15 1.96D-09 XBig12= 4.93D-07 1.64D-04. 34 vectors produced by pass 5 Test12= 7.47D-15 1.96D-09 XBig12= 3.81D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 7.47D-15 1.96D-09 XBig12= 2.52D-13 8.64D-08. 2 vectors produced by pass 7 Test12= 7.47D-15 1.96D-09 XBig12= 2.24D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 51 vectors. Isotropic polarizability for W= 0.000000 104.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14081 -10.28142 -10.20324 -10.20259 -10.20190 Alpha occ. eigenvalues -- -10.19859 -10.19819 -10.19747 -10.18659 -1.03863 Alpha occ. eigenvalues -- -0.86237 -0.77378 -0.75335 -0.72987 -0.63046 Alpha occ. eigenvalues -- -0.60935 -0.55340 -0.51259 -0.46662 -0.46048 Alpha occ. eigenvalues -- -0.44747 -0.44238 -0.42797 -0.41724 -0.39099 Alpha occ. eigenvalues -- -0.37940 -0.35991 -0.35408 -0.34768 -0.26149 Alpha occ. eigenvalues -- -0.25898 -0.25455 Alpha virt. eigenvalues -- -0.05817 -0.00869 0.03880 0.09276 0.11970 Alpha virt. eigenvalues -- 0.14813 0.15434 0.16066 0.16649 0.18259 Alpha virt. eigenvalues -- 0.18890 0.19981 0.22335 0.26845 0.29023 Alpha virt. eigenvalues -- 0.30232 0.31732 0.34842 0.36758 0.48042 Alpha virt. eigenvalues -- 0.50711 0.52085 0.53097 0.53895 0.55340 Alpha virt. eigenvalues -- 0.56582 0.58211 0.58557 0.59910 0.60003 Alpha virt. eigenvalues -- 0.60874 0.61387 0.64661 0.66642 0.67097 Alpha virt. eigenvalues -- 0.68840 0.72671 0.74721 0.76870 0.81558 Alpha virt. eigenvalues -- 0.82278 0.83269 0.84496 0.85926 0.87482 Alpha virt. eigenvalues -- 0.89934 0.90648 0.92958 0.94154 0.96498 Alpha virt. eigenvalues -- 0.98414 1.01460 1.03095 1.05675 1.08568 Alpha virt. eigenvalues -- 1.12723 1.15891 1.17999 1.24527 1.27914 Alpha virt. eigenvalues -- 1.30921 1.32026 1.41647 1.42470 1.42746 Alpha virt. eigenvalues -- 1.44972 1.45779 1.47847 1.48382 1.50275 Alpha virt. eigenvalues -- 1.65960 1.68242 1.75277 1.76402 1.79984 Alpha virt. eigenvalues -- 1.82848 1.85719 1.88585 1.90536 1.93118 Alpha virt. eigenvalues -- 1.97275 1.98833 2.02575 2.04677 2.05837 Alpha virt. eigenvalues -- 2.13604 2.13688 2.14799 2.17843 2.24288 Alpha virt. eigenvalues -- 2.26931 2.27425 2.28431 2.30008 2.38485 Alpha virt. eigenvalues -- 2.43213 2.50638 2.57921 2.58758 2.59800 Alpha virt. eigenvalues -- 2.64658 2.66323 2.74333 2.74516 2.76809 Alpha virt. eigenvalues -- 2.86432 2.95893 2.97399 3.14654 3.41135 Alpha virt. eigenvalues -- 3.95574 4.07584 4.10351 4.12396 4.22108 Alpha virt. eigenvalues -- 4.31035 4.33549 4.49097 4.70632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366264 0.328256 -0.115561 0.010430 -0.000112 -0.000010 2 C 0.328256 4.537038 0.288486 -0.030728 0.006615 0.000065 3 C -0.115561 0.288486 5.002645 0.479641 -0.022134 -0.035612 4 C 0.010430 -0.030728 0.479641 5.046478 0.491096 -0.031877 5 C -0.000112 0.006615 -0.022134 0.491096 4.917511 0.531282 6 C -0.000010 0.000065 -0.035612 -0.031877 0.531282 4.870018 7 C -0.000104 0.004511 -0.014531 -0.040802 -0.028904 0.543331 8 C -0.009450 -0.041421 0.502618 -0.080071 -0.039956 -0.036151 9 H 0.007892 -0.011809 -0.038034 0.005469 0.000273 0.004571 10 H 0.000007 -0.000108 0.003319 0.000693 0.004402 -0.041200 11 H -0.000000 0.000008 0.000632 0.004300 -0.041209 0.363060 12 H 0.000002 -0.000132 0.003440 -0.039473 0.363998 -0.041699 13 H 0.000731 -0.009904 -0.048893 0.355936 -0.041583 0.004490 14 O -0.092416 0.573198 -0.088800 -0.000761 0.001123 -0.000016 15 H 0.349150 -0.021250 0.005593 -0.000135 0.000001 0.000000 16 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 17 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000104 -0.009450 0.007892 0.000007 -0.000000 0.000002 2 C 0.004511 -0.041421 -0.011809 -0.000108 0.000008 -0.000132 3 C -0.014531 0.502618 -0.038034 0.003319 0.000632 0.003440 4 C -0.040802 -0.080071 0.005469 0.000693 0.004300 -0.039473 5 C -0.028904 -0.039956 0.000273 0.004402 -0.041209 0.363998 6 C 0.543331 -0.036151 0.004571 -0.041200 0.363060 -0.041699 7 C 4.880099 0.517346 -0.042672 0.362976 -0.040988 0.004425 8 C 0.517346 5.039851 0.356918 -0.038044 0.004642 0.000697 9 H -0.042672 0.356918 0.562663 -0.005022 -0.000163 0.000015 10 H 0.362976 -0.038044 -0.005022 0.562677 -0.005092 -0.000162 11 H -0.040988 0.004642 -0.000163 -0.005092 0.562962 -0.005035 12 H 0.004425 0.000697 0.000015 -0.000162 -0.005035 0.563866 13 H 0.000217 0.005925 -0.000147 0.000016 -0.000152 -0.004738 14 O -0.000068 0.004412 0.000057 0.000000 0.000000 0.000003 15 H -0.000000 0.000135 -0.000064 -0.000000 -0.000000 -0.000000 16 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 17 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 13 14 15 16 17 1 C 0.000731 -0.092416 0.349150 0.350809 0.350809 2 C -0.009904 0.573198 -0.021250 -0.016776 -0.016776 3 C -0.048893 -0.088800 0.005593 0.001298 0.001298 4 C 0.355936 -0.000761 -0.000135 -0.000342 -0.000342 5 C -0.041583 0.001123 0.000001 -0.000004 -0.000004 6 C 0.004490 -0.000016 0.000000 0.000002 0.000002 7 C 0.000217 -0.000068 -0.000000 0.000095 0.000095 8 C 0.005925 0.004412 0.000135 0.000443 0.000443 9 H -0.000147 0.000057 -0.000064 0.000954 0.000954 10 H 0.000016 0.000000 -0.000000 -0.000004 -0.000004 11 H -0.000152 0.000000 -0.000000 0.000000 0.000000 12 H -0.004738 0.000003 -0.000000 0.000000 0.000000 13 H 0.563253 0.017620 -0.000017 -0.000021 -0.000021 14 O 0.017620 8.074330 0.006034 0.001481 0.001481 15 H -0.000017 0.006034 0.527413 -0.021240 -0.021240 16 H -0.000021 0.001481 -0.021240 0.521629 -0.026401 17 H -0.000021 0.001481 -0.021240 -0.026401 0.521629 Mulliken charges: 1 1 C -0.546694 2 C 0.410727 3 C 0.074591 4 C -0.169512 5 C -0.142397 6 C -0.130256 7 C -0.145025 8 C -0.188336 9 H 0.158143 10 H 0.155545 11 H 0.157035 12 H 0.154792 13 H 0.157288 14 O -0.497678 15 H 0.175620 16 H 0.188078 17 H 0.188078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005082 2 C 0.410727 3 C 0.074591 4 C -0.012224 5 C 0.012395 6 C 0.026779 7 C 0.010520 8 C -0.030192 14 O -0.497678 APT charges: 1 1 C -0.151207 2 C 1.275694 3 C -0.374690 4 C 0.016235 5 C -0.072855 6 C 0.052118 7 C -0.085182 8 C 0.035477 9 H 0.048785 10 H 0.025143 11 H 0.026452 12 H 0.022302 13 H 0.072920 14 O -0.942056 15 H 0.002348 16 H 0.024258 17 H 0.024258 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100343 2 C 1.275694 3 C -0.374690 4 C 0.089155 5 C -0.050554 6 C 0.078570 7 C -0.060039 8 C 0.084262 14 O -0.942056 Electronic spatial extent (au): = 1236.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3854 Y= -3.1735 Z= 0.0000 Tot= 3.9700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8601 YY= -53.4969 ZZ= -54.0387 XY= 6.1565 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2718 YY= -2.3650 ZZ= -2.9068 XY= 6.1565 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5288 YYY= -32.0171 ZZZ= 0.0000 XYY= 11.9060 XXY= -2.6636 XXZ= 0.0000 XZZ= 1.6434 YZZ= 8.7029 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.7812 YYYY= -1068.6485 ZZZZ= -59.8303 XXXY= -88.2123 XXXZ= 0.0000 YYYX= -56.2330 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -245.7694 XXZZ= -92.3161 YYZZ= -199.4832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -32.9412 N-N= 4.004034799205D+02 E-N=-1.694993026422D+03 KE= 3.812130960367D+02 Symmetry A' KE= 3.691623555743D+02 Symmetry A" KE= 1.205074046238D+01 Exact polarizability: 122.454 3.313 148.688 0.000 -0.000 42.688 Approx polarizability: 155.320 -6.660 181.349 0.000 0.000 53.611 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 --- -3.5322 -0.0003 0.0006 0.0007 6.7058 7.4740 Low frequencies --- 61.4248 154.5327 162.1268 Diagonal vibrational polarizability: 5.1280453 15.7441621 39.1416220 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 61.4085 154.5307 162.1241 Red. masses -- 4.0109 3.7147 1.0809 Frc consts -- 0.0089 0.0523 0.0167 IR Inten -- 4.6854 0.1303 0.4482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.28 0.00 -0.00 -0.11 -0.00 0.00 -0.01 2 6 0.00 -0.00 0.03 -0.00 0.00 0.03 0.00 -0.00 0.02 3 6 0.00 -0.00 0.01 -0.00 0.00 0.25 0.00 -0.00 0.04 4 6 0.00 0.00 -0.14 -0.00 -0.00 0.21 0.00 0.00 0.02 5 6 -0.00 0.00 -0.17 0.00 -0.00 -0.03 -0.00 0.00 -0.01 6 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.23 -0.00 0.00 -0.02 7 6 -0.00 -0.00 0.15 0.00 0.00 -0.06 -0.00 -0.00 0.01 8 6 0.00 -0.00 0.15 -0.00 0.00 0.20 0.00 -0.00 0.04 9 1 0.00 -0.00 0.27 -0.00 0.00 0.28 0.00 -0.00 0.04 10 1 -0.00 -0.00 0.27 0.00 0.00 -0.16 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.03 0.00 -0.00 -0.49 -0.00 0.00 -0.04 12 1 -0.00 0.00 -0.30 0.00 -0.00 -0.12 -0.00 0.00 -0.03 13 1 0.00 0.00 -0.24 -0.00 -0.00 0.28 0.00 0.00 0.02 14 8 0.00 -0.00 0.27 0.00 0.00 -0.15 -0.00 -0.00 -0.05 15 1 -0.00 0.00 -0.36 0.00 -0.00 -0.43 -0.00 0.00 0.51 16 1 0.17 0.07 -0.36 -0.00 0.26 -0.00 0.23 -0.44 -0.34 17 1 -0.17 -0.07 -0.36 0.00 -0.26 -0.00 -0.23 0.44 -0.34 4 5 6 A' A' A" Frequencies -- 219.9997 367.2393 415.2492 Red. masses -- 3.8638 4.5233 2.9384 Frc consts -- 0.1102 0.3594 0.2985 IR Inten -- 7.6165 1.4981 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.27 0.00 0.05 0.28 -0.00 0.00 0.00 0.01 2 6 0.05 -0.02 -0.00 0.07 0.09 -0.00 -0.00 -0.00 -0.04 3 6 0.17 -0.05 -0.00 -0.07 0.00 -0.00 -0.00 -0.00 -0.03 4 6 0.13 0.07 -0.00 -0.06 -0.14 0.00 -0.00 0.00 0.23 5 6 -0.03 0.12 0.00 -0.01 -0.18 0.00 -0.00 0.00 -0.19 6 6 -0.12 0.01 0.00 -0.02 -0.20 -0.00 -0.00 0.00 -0.04 7 6 -0.07 -0.11 -0.00 -0.06 -0.10 -0.00 0.00 0.00 0.22 8 6 0.09 -0.14 -0.00 -0.11 -0.06 0.00 0.00 0.00 -0.19 9 1 0.12 -0.23 -0.00 -0.11 -0.07 0.00 0.00 0.00 -0.43 10 1 -0.16 -0.21 -0.00 0.00 -0.03 0.00 0.00 0.00 0.46 11 1 -0.22 0.04 0.00 0.01 -0.20 -0.00 0.00 0.00 -0.08 12 1 -0.06 0.23 0.00 -0.01 -0.18 0.00 -0.00 0.00 -0.39 13 1 0.22 0.16 0.00 -0.14 -0.23 0.00 0.00 0.00 0.51 14 8 -0.09 -0.18 0.00 0.17 0.20 0.00 -0.00 -0.00 0.01 15 1 -0.29 0.27 -0.00 -0.24 0.28 0.00 -0.00 0.00 0.05 16 1 0.01 0.37 -0.00 0.14 0.43 0.00 -0.05 -0.03 0.03 17 1 0.01 0.37 0.00 0.14 0.43 -0.00 0.05 0.03 0.03 7 8 9 A" A' A' Frequencies -- 432.4137 467.4280 595.0498 Red. masses -- 3.3947 4.5729 4.4363 Frc consts -- 0.3740 0.5887 0.9255 IR Inten -- 0.0202 1.0727 42.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.10 -0.10 0.00 0.30 0.05 -0.00 2 6 0.00 0.00 0.20 -0.14 0.20 -0.00 0.07 0.18 -0.00 3 6 0.00 0.00 0.25 0.14 0.04 -0.00 0.01 0.14 0.00 4 6 0.00 -0.00 -0.05 0.20 -0.02 0.00 0.04 -0.04 0.00 5 6 0.00 -0.00 -0.17 0.08 0.00 0.00 0.04 -0.07 -0.00 6 6 -0.00 -0.00 0.22 -0.05 -0.12 -0.00 -0.03 -0.14 0.00 7 6 -0.00 -0.00 -0.09 -0.04 -0.14 0.00 -0.11 0.05 -0.00 8 6 -0.00 -0.00 -0.14 0.08 -0.13 0.00 -0.12 0.07 0.00 9 1 0.00 -0.00 -0.38 0.13 -0.31 0.00 -0.09 -0.03 -0.00 10 1 -0.00 -0.00 -0.24 -0.06 -0.17 0.00 -0.01 0.16 -0.00 11 1 -0.00 -0.00 0.45 -0.14 -0.10 -0.00 0.03 -0.15 0.00 12 1 0.00 0.00 -0.40 0.03 0.15 0.00 0.01 0.02 -0.00 13 1 0.00 -0.00 -0.20 0.20 -0.01 0.00 -0.07 -0.16 -0.00 14 8 0.00 0.00 -0.08 -0.11 0.27 0.00 -0.21 -0.16 0.00 15 1 0.00 0.00 -0.21 0.34 -0.10 -0.00 0.72 0.06 0.00 16 1 0.20 0.13 -0.09 -0.24 -0.34 -0.01 0.18 -0.15 -0.01 17 1 -0.20 -0.13 -0.09 -0.24 -0.34 0.01 0.18 -0.15 0.01 10 11 12 A" A' A" Frequencies -- 605.5698 630.6264 705.2118 Red. masses -- 2.4621 6.4169 1.9018 Frc consts -- 0.5320 1.5036 0.5572 IR Inten -- 12.8507 1.3327 36.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.27 -0.01 -0.02 0.00 0.00 0.00 0.01 3 6 -0.00 0.00 -0.13 0.14 -0.04 -0.00 0.00 0.00 -0.13 4 6 -0.00 -0.00 -0.06 0.16 -0.27 -0.00 0.00 0.00 0.09 5 6 0.00 -0.00 0.07 -0.29 -0.20 0.00 0.00 -0.00 -0.15 6 6 -0.00 -0.00 -0.11 -0.14 0.04 -0.00 -0.00 -0.00 0.08 7 6 -0.00 0.00 0.08 -0.17 0.29 0.00 -0.00 0.00 -0.15 8 6 -0.00 0.00 -0.07 0.27 0.18 -0.00 -0.00 0.00 0.09 9 1 -0.00 -0.00 0.11 0.32 0.02 0.00 -0.00 -0.00 0.52 10 1 0.00 0.00 0.34 -0.30 0.15 0.00 0.00 0.00 0.17 11 1 0.00 -0.00 -0.07 0.27 -0.04 -0.00 0.00 -0.00 0.58 12 1 0.00 -0.00 0.33 -0.34 -0.04 0.00 0.00 0.00 0.16 13 1 -0.00 -0.00 0.15 0.28 -0.14 0.00 0.00 -0.00 0.50 14 8 -0.00 -0.00 -0.08 0.03 0.03 -0.00 0.00 -0.00 -0.01 15 1 0.00 0.00 -0.30 -0.05 -0.01 -0.00 0.00 -0.00 -0.02 16 1 0.44 0.21 -0.16 -0.00 0.01 0.00 0.05 0.02 -0.02 17 1 -0.44 -0.21 -0.16 -0.00 0.01 -0.00 -0.05 -0.02 -0.02 13 14 15 A' A" A" Frequencies -- 744.2915 780.5673 867.2929 Red. masses -- 5.0529 1.6667 1.2503 Frc consts -- 1.6492 0.5983 0.5541 IR Inten -- 0.8398 40.8707 0.0205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.09 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 2 6 0.05 -0.12 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 3 6 0.03 0.16 -0.00 0.00 0.00 0.17 0.00 0.00 0.01 4 6 0.20 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 -0.07 5 6 0.23 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 6 6 -0.04 -0.22 0.00 -0.00 -0.00 -0.11 0.00 -0.00 -0.01 7 6 -0.20 0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 8 6 -0.18 0.12 0.00 -0.00 0.00 -0.09 0.00 0.00 0.08 9 1 -0.13 -0.03 -0.00 -0.00 -0.00 0.17 -0.00 0.00 -0.52 10 1 0.01 0.37 -0.00 0.00 0.00 0.58 -0.00 -0.00 -0.46 11 1 -0.03 -0.22 -0.00 -0.00 -0.00 0.46 0.00 -0.00 0.07 12 1 0.14 0.33 -0.00 0.00 0.00 0.52 -0.00 0.00 0.54 13 1 0.08 -0.10 -0.00 0.00 -0.00 0.08 0.00 0.00 0.45 14 8 0.12 -0.08 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 15 1 -0.49 -0.10 -0.00 -0.00 -0.00 0.09 -0.00 -0.00 -0.01 16 1 -0.13 0.04 0.01 -0.17 -0.07 0.05 -0.00 -0.00 -0.00 17 1 -0.13 0.04 -0.01 0.17 0.07 0.05 0.00 0.00 -0.00 16 17 18 A" A' A" Frequencies -- 951.9628 968.8083 989.4189 Red. masses -- 1.3439 2.2512 1.3582 Frc consts -- 0.7176 1.2449 0.7834 IR Inten -- 3.4449 50.4586 0.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.18 -0.08 -0.00 -0.00 0.00 -0.01 2 6 -0.00 -0.00 0.01 -0.16 -0.10 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.04 -0.03 -0.05 -0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.07 0.05 -0.01 0.00 -0.00 0.00 -0.10 5 6 0.00 0.00 -0.02 0.08 0.04 0.00 -0.00 -0.00 0.07 6 6 -0.00 -0.00 0.10 -0.03 -0.01 -0.00 0.00 0.00 0.04 7 6 -0.00 0.00 0.03 -0.03 0.02 -0.00 0.00 -0.00 -0.10 8 6 0.00 0.00 -0.11 0.02 0.01 0.00 -0.00 -0.00 0.07 9 1 0.00 0.00 0.60 0.00 0.06 -0.00 -0.00 -0.00 -0.39 10 1 -0.00 0.00 -0.20 -0.04 0.01 0.00 0.00 -0.00 0.53 11 1 -0.00 0.00 -0.57 -0.10 0.00 0.00 0.00 -0.00 -0.21 12 1 0.00 0.00 0.09 0.05 0.15 -0.00 -0.00 -0.00 -0.39 13 1 0.00 -0.00 0.45 0.06 -0.01 -0.00 -0.00 0.00 0.57 14 8 -0.00 0.00 -0.00 -0.09 0.08 -0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.07 -0.45 -0.08 0.00 0.00 0.00 0.01 16 1 -0.11 -0.04 0.03 0.41 0.39 0.05 -0.03 -0.01 0.01 17 1 0.11 0.04 0.03 0.41 0.39 -0.05 0.03 0.01 0.01 19 20 21 A" A' A' Frequencies -- 1014.7864 1016.8445 1050.7583 Red. masses -- 1.2848 6.1214 2.4891 Frc consts -- 0.7795 3.7292 1.6192 IR Inten -- 0.2536 1.5106 6.4305 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 -0.00 0.05 0.00 2 6 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.07 0.00 4 6 0.00 -0.00 -0.05 -0.32 0.25 -0.00 -0.06 -0.05 -0.00 5 6 -0.00 -0.00 0.09 0.07 0.01 0.00 0.22 -0.00 0.00 6 6 0.00 0.00 -0.09 -0.07 -0.36 -0.00 0.03 0.15 -0.00 7 6 0.00 -0.00 0.07 -0.06 0.04 0.00 -0.19 0.08 0.00 8 6 -0.00 -0.00 -0.02 0.39 0.11 -0.00 0.04 -0.07 -0.00 9 1 -0.00 -0.00 0.20 0.44 -0.01 0.00 0.12 -0.34 0.00 10 1 0.00 0.00 -0.43 -0.08 -0.01 -0.00 -0.45 -0.19 -0.00 11 1 0.00 0.00 0.56 -0.07 -0.37 0.00 0.02 0.17 0.00 12 1 -0.00 -0.00 -0.55 0.07 -0.05 -0.00 0.34 -0.34 -0.00 13 1 0.00 -0.00 0.35 -0.38 0.20 0.00 -0.29 -0.31 0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.04 0.05 0.00 0.00 0.19 0.05 -0.00 16 1 -0.08 -0.02 0.02 -0.01 -0.02 -0.00 -0.05 -0.08 -0.02 17 1 0.08 0.02 0.02 -0.01 -0.02 0.00 -0.05 -0.08 0.02 22 23 24 A" A' A' Frequencies -- 1055.6261 1100.0102 1115.3623 Red. masses -- 1.8768 2.1496 1.5427 Frc consts -- 1.2322 1.5325 1.1308 IR Inten -- 3.0874 1.5337 10.9549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.16 -0.02 -0.13 0.00 0.01 -0.04 0.00 2 6 0.00 0.00 0.21 0.09 0.09 -0.00 0.01 0.02 -0.00 3 6 0.00 -0.00 -0.07 0.04 0.22 0.00 0.05 0.01 0.00 4 6 -0.00 -0.00 0.03 -0.04 -0.02 -0.00 -0.03 0.10 -0.00 5 6 0.00 -0.00 -0.01 -0.03 -0.04 -0.00 -0.06 -0.05 -0.00 6 6 0.00 0.00 0.00 -0.01 0.06 0.00 0.08 -0.00 0.00 7 6 -0.00 0.00 -0.01 0.02 -0.08 -0.00 -0.06 0.06 0.00 8 6 0.00 -0.00 0.03 0.05 0.01 -0.00 -0.06 -0.09 -0.00 9 1 0.00 -0.00 -0.15 0.11 -0.16 0.00 0.06 -0.46 0.00 10 1 -0.00 -0.00 0.05 -0.16 -0.29 0.00 0.05 0.18 -0.00 11 1 0.00 0.00 -0.03 -0.09 0.08 -0.00 0.53 -0.09 -0.00 12 1 0.00 -0.00 0.07 0.02 -0.18 0.00 0.04 -0.35 0.00 13 1 -0.00 -0.00 -0.17 -0.36 -0.37 0.00 0.24 0.41 0.00 14 8 0.00 -0.00 -0.04 -0.03 -0.03 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.33 -0.57 -0.13 -0.00 -0.20 -0.04 -0.00 16 1 -0.58 -0.15 0.15 0.07 0.19 0.07 0.06 0.08 0.02 17 1 0.58 0.15 0.15 0.07 0.19 -0.07 0.06 0.08 -0.02 25 26 27 A' A' A' Frequencies -- 1189.7502 1207.1350 1288.0338 Red. masses -- 1.1008 1.1452 3.5806 Frc consts -- 0.9180 0.9832 3.5000 IR Inten -- 1.8908 25.8218 306.8641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.11 0.00 2 6 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.21 -0.28 -0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.28 0.00 4 6 -0.01 -0.01 -0.00 0.03 0.03 0.00 0.05 0.06 -0.00 5 6 -0.02 0.05 -0.00 0.02 -0.03 -0.00 -0.06 -0.05 0.00 6 6 0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.04 -0.05 0.00 0.04 -0.08 -0.00 8 6 -0.00 -0.01 -0.00 -0.01 0.06 -0.00 -0.00 0.05 0.00 9 1 -0.02 0.05 0.00 -0.15 0.51 0.00 0.12 -0.34 -0.00 10 1 -0.24 -0.26 -0.00 -0.41 -0.47 0.00 -0.15 -0.30 -0.00 11 1 0.66 -0.14 0.00 0.10 -0.03 -0.00 0.05 -0.01 0.00 12 1 -0.18 0.55 0.00 0.11 -0.30 0.00 0.02 -0.32 -0.00 13 1 -0.18 -0.20 0.00 0.31 0.33 -0.00 -0.02 -0.02 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.00 0.00 15 1 0.03 0.01 -0.00 -0.03 -0.01 0.00 0.55 0.11 -0.00 16 1 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.14 -0.11 -0.15 17 1 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.14 -0.11 0.15 28 29 30 A' A' A' Frequencies -- 1349.6003 1366.5412 1408.1714 Red. masses -- 1.9452 2.8449 1.3168 Frc consts -- 2.0875 3.1301 1.5385 IR Inten -- 11.4429 6.2999 62.9735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.14 0.05 -0.00 2 6 -0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.04 -0.04 0.00 3 6 0.22 -0.05 0.00 0.07 -0.01 -0.00 0.01 0.01 -0.00 4 6 -0.03 0.00 0.00 -0.13 -0.18 -0.00 0.01 0.01 -0.00 5 6 -0.06 0.10 -0.00 -0.02 0.13 -0.00 -0.01 0.01 -0.00 6 6 0.04 -0.01 0.00 0.20 -0.03 0.00 -0.01 -0.00 -0.00 7 6 -0.09 -0.07 -0.00 -0.08 -0.10 0.00 -0.00 -0.01 0.00 8 6 -0.04 0.03 -0.00 -0.04 0.19 0.00 0.00 0.01 -0.00 9 1 -0.19 0.49 0.00 0.20 -0.54 -0.00 -0.01 0.04 -0.00 10 1 0.23 0.29 -0.00 -0.07 -0.09 -0.00 0.03 0.02 0.00 11 1 0.13 -0.03 -0.00 -0.40 0.09 -0.00 0.07 -0.02 0.00 12 1 0.12 -0.44 0.00 -0.05 0.20 -0.00 0.03 -0.10 -0.00 13 1 -0.34 -0.34 0.00 0.37 0.36 0.00 -0.05 -0.06 -0.00 14 8 -0.01 0.03 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 15 1 0.13 -0.01 -0.00 -0.07 0.00 0.00 -0.47 0.04 0.00 16 1 0.08 0.05 -0.03 -0.04 -0.03 0.01 -0.49 -0.24 0.25 17 1 0.08 0.05 0.03 -0.04 -0.03 -0.01 -0.49 -0.24 -0.25 31 32 33 A' A' A" Frequencies -- 1489.9123 1493.1309 1495.4288 Red. masses -- 1.0619 2.2283 1.0468 Frc consts -- 1.3889 2.9270 1.3793 IR Inten -- 18.8218 28.5820 12.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.06 2 6 -0.02 0.00 -0.00 0.01 0.04 0.00 0.00 -0.00 -0.02 3 6 -0.01 0.01 0.00 -0.16 0.03 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.04 -0.10 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.04 0.14 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.12 0.03 -0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.01 -0.00 -0.04 -0.15 0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 -0.00 0.16 -0.12 0.00 0.00 -0.00 -0.01 10 1 0.02 0.02 0.00 0.37 0.29 -0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.00 0.63 -0.12 0.00 0.00 -0.00 0.00 12 1 -0.00 0.01 0.00 0.21 -0.35 -0.00 0.00 -0.00 -0.00 13 1 0.02 0.02 0.00 0.19 0.05 -0.00 0.00 0.00 0.00 14 8 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 15 1 0.45 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.72 16 1 -0.27 0.44 0.36 0.05 -0.01 -0.05 0.15 0.46 0.06 17 1 -0.27 0.44 -0.36 0.05 -0.01 0.05 -0.15 -0.46 0.06 34 35 36 A' A' A' Frequencies -- 1538.7457 1635.0533 1654.2999 Red. masses -- 2.1592 5.3950 5.4916 Frc consts -- 3.0121 8.4977 8.8547 IR Inten -- 2.2138 17.8579 49.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.04 0.00 -0.03 0.06 -0.00 -0.03 0.05 -0.00 3 6 0.04 0.13 -0.00 -0.27 0.05 0.00 0.00 -0.20 0.00 4 6 -0.12 -0.05 0.00 0.20 0.09 0.00 0.11 0.27 -0.00 5 6 0.09 -0.13 -0.00 -0.18 0.06 -0.00 0.03 -0.30 0.00 6 6 0.01 0.10 -0.00 0.36 -0.05 -0.00 -0.00 0.14 -0.00 7 6 -0.11 -0.08 0.00 -0.23 -0.04 0.00 -0.10 -0.25 0.00 8 6 0.07 -0.09 -0.00 0.16 -0.13 -0.00 -0.04 0.31 -0.00 9 1 -0.10 0.48 0.00 0.02 0.34 -0.00 0.19 -0.39 -0.00 10 1 0.27 0.37 -0.00 0.03 0.28 -0.00 0.28 0.16 0.00 11 1 0.04 0.11 0.00 -0.51 0.13 0.00 0.07 0.15 0.00 12 1 -0.10 0.47 0.00 -0.13 -0.15 -0.00 -0.19 0.32 -0.00 13 1 0.24 0.36 -0.00 -0.12 -0.26 -0.00 -0.32 -0.18 -0.00 14 8 -0.00 0.00 -0.00 0.04 -0.05 0.00 0.02 -0.02 0.00 15 1 -0.02 0.01 -0.00 -0.03 0.01 0.00 -0.03 -0.00 0.00 16 1 -0.01 -0.05 -0.01 0.03 -0.03 -0.03 0.02 0.01 -0.00 17 1 -0.01 -0.05 0.01 0.03 -0.03 0.03 0.02 0.01 0.00 37 38 39 A' A' A" Frequencies -- 1752.2197 3059.1421 3119.9508 Red. masses -- 10.5131 1.0377 1.1001 Frc consts -- 19.0177 5.7217 6.3093 IR Inten -- 318.8122 1.9594 8.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.09 2 6 0.57 -0.45 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.12 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.08 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.03 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.06 -0.04 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.04 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.03 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 -0.36 0.30 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.30 0.00 -0.00 -0.01 0.40 0.00 -0.00 0.00 -0.02 16 1 -0.19 0.05 0.11 0.31 -0.21 0.53 0.35 -0.24 0.56 17 1 -0.19 0.05 -0.11 0.31 -0.21 -0.53 -0.35 0.24 0.56 40 41 42 A' A' A' Frequencies -- 3167.3378 3191.9559 3201.1499 Red. masses -- 1.1024 1.0859 1.0892 Frc consts -- 6.5159 6.5186 6.5761 IR Inten -- 22.8642 0.3390 15.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 5 6 -0.00 -0.00 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.06 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.03 0.03 -0.00 -0.04 0.04 -0.00 8 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 9 1 0.03 0.01 0.00 -0.14 -0.04 -0.00 -0.27 -0.08 -0.00 10 1 -0.01 0.01 0.00 0.35 -0.31 0.00 0.50 -0.44 0.00 11 1 0.00 0.00 -0.00 0.14 0.65 -0.00 0.01 0.04 0.00 12 1 0.00 0.00 0.00 -0.52 -0.17 -0.00 0.62 0.20 0.00 13 1 0.00 -0.00 0.00 0.10 -0.09 -0.00 -0.15 0.13 0.00 14 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.01 0.92 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 16 1 -0.13 0.08 -0.23 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 1 -0.13 0.08 0.23 -0.00 0.00 0.00 -0.00 0.00 0.01 43 44 45 A' A' A' Frequencies -- 3210.7486 3220.7555 3224.6061 Red. masses -- 1.0930 1.0936 1.0942 Frc consts -- 6.6387 6.6835 6.7033 IR Inten -- 34.2657 24.6971 8.7110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.02 -0.01 0.00 -0.02 0.02 -0.00 -0.06 0.05 0.00 5 6 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 6 6 -0.01 -0.06 -0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 7 6 0.02 -0.02 0.00 -0.03 0.03 0.00 0.01 -0.01 -0.00 8 6 -0.04 -0.01 0.00 -0.07 -0.02 0.00 0.02 0.01 0.00 9 1 0.43 0.13 -0.00 0.76 0.24 -0.00 -0.22 -0.07 -0.00 10 1 -0.23 0.20 0.00 0.33 -0.29 -0.00 -0.15 0.13 0.00 11 1 0.14 0.67 0.00 -0.04 -0.19 0.00 0.04 0.19 0.00 12 1 0.37 0.12 0.00 0.01 0.01 -0.00 0.32 0.11 0.00 13 1 -0.19 0.17 0.00 0.26 -0.24 -0.00 0.64 -0.58 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 17 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 491.008801 1489.803992 1969.599886 X 0.227544 0.973768 0.000000 Y 0.973768 -0.227544 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) 0.17640 0.05814 0.04398 Rotational constants (GHZ): 3.67558 1.21140 0.91630 Zero-point vibrational energy 363283.4 (Joules/Mol) 86.82683 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.35 222.34 233.26 316.53 528.38 (Kelvin) 597.45 622.15 672.52 856.14 871.28 907.33 1014.64 1070.87 1123.06 1247.84 1369.66 1393.90 1423.55 1460.05 1463.01 1511.81 1518.81 1582.67 1604.76 1711.79 1736.80 1853.19 1941.77 1966.15 2026.04 2143.65 2148.28 2151.59 2213.91 2352.48 2380.17 2521.05 4401.42 4488.91 4557.09 4592.51 4605.74 4619.55 4633.95 4639.49 Zero-point correction= 0.138367 (Hartree/Particle) Thermal correction to Energy= 0.146179 Thermal correction to Enthalpy= 0.147123 Thermal correction to Gibbs Free Energy= 0.105614 Sum of electronic and zero-point Energies= -384.763733 Sum of electronic and thermal Energies= -384.755921 Sum of electronic and thermal Enthalpies= -384.754977 Sum of electronic and thermal Free Energies= -384.796486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.729 29.532 87.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.756 Vibrational 89.951 23.570 18.345 Vibration 1 0.597 1.973 4.411 Vibration 2 0.620 1.898 2.616 Vibration 3 0.622 1.889 2.525 Vibration 4 0.647 1.811 1.959 Vibration 5 0.740 1.540 1.091 Vibration 6 0.779 1.437 0.908 Vibration 7 0.793 1.400 0.851 Vibration 8 0.825 1.322 0.745 Vibration 9 0.953 1.042 0.458 Vibration 10 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.263648D-48 -48.578976 -111.857225 Total V=0 0.116288D+16 15.065534 34.689675 Vib (Bot) 0.118670D-61 -61.925657 -142.589096 Vib (Bot) 1 0.336221D+01 0.526625 1.212599 Vib (Bot) 2 0.131042D+01 0.117410 0.270346 Vib (Bot) 3 0.124616D+01 0.095574 0.220066 Vib (Bot) 4 0.899108D+00 -0.046188 -0.106352 Vib (Bot) 5 0.496682D+00 -0.303922 -0.699806 Vib (Bot) 6 0.424383D+00 -0.372242 -0.857120 Vib (Bot) 7 0.402184D+00 -0.395575 -0.910845 Vib (Bot) 8 0.361636D+00 -0.441728 -1.017116 Vib (Bot) 9 0.252213D+00 -0.598233 -1.377482 Vib (Bot) 10 0.245163D+00 -0.610545 -1.405831 Vib (V=0) 0.523423D+02 1.718853 3.957805 Vib (V=0) 1 0.389919D+01 0.590974 1.360768 Vib (V=0) 2 0.190257D+01 0.279340 0.643204 Vib (V=0) 3 0.184273D+01 0.265461 0.611246 Vib (V=0) 4 0.152878D+01 0.184346 0.424472 Vib (V=0) 5 0.120476D+01 0.080902 0.186284 Vib (V=0) 6 0.115582D+01 0.062890 0.144811 Vib (V=0) 7 0.114168D+01 0.057544 0.132500 Vib (V=0) 8 0.111707D+01 0.048082 0.110713 Vib (V=0) 9 0.106001D+01 0.025310 0.058278 Vib (V=0) 10 0.105687D+01 0.024022 0.055312 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517056D+08 7.713538 17.761077 Rotational 0.429679D+06 5.633144 12.970793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001174 0.000000000 -0.000010100 2 6 -0.000023261 0.000000000 -0.000080548 3 6 0.000080575 -0.000000000 -0.000005925 4 6 -0.000008303 -0.000000000 0.000042691 5 6 -0.000047957 -0.000000000 -0.000008057 6 6 0.000023324 -0.000000000 -0.000065175 7 6 0.000044428 -0.000000000 0.000094237 8 6 -0.000117889 -0.000000000 -0.000041124 9 1 0.000018072 0.000000000 0.000014765 10 1 -0.000003798 0.000000000 -0.000009695 11 1 -0.000002758 -0.000000000 0.000002372 12 1 0.000011941 -0.000000000 -0.000001298 13 1 0.000012822 -0.000000000 -0.000012292 14 8 0.000017124 -0.000000000 0.000028884 15 1 0.000013914 0.000000000 0.000005022 16 1 -0.000008531 0.000010977 0.000023122 17 1 -0.000008531 -0.000010977 0.000023122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117889 RMS 0.000032261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053711 RMS 0.000016074 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 --- 0.00158 0.00467 0.01556 0.01764 0.01809 Eigenvalues --- 0.02231 0.02395 0.02548 0.02726 0.02796 Eigenvalues --- 0.02822 0.03564 0.05653 0.05754 0.10927 Eigenvalues --- 0.11395 0.11905 0.12383 0.12532 0.12865 Eigenvalues --- 0.13312 0.13369 0.18692 0.19241 0.19623 Eigenvalues --- 0.20530 0.21696 0.25987 0.29167 0.32275 Eigenvalues --- 0.33890 0.34017 0.34853 0.35401 0.36104 Eigenvalues --- 0.36184 0.36366 0.37125 0.37263 0.42052 Eigenvalues --- 0.42346 0.46566 0.47036 0.51076 0.81106 Angle between quadratic step and forces= 23.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.83D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86661 -0.00004 0.00000 -0.00015 -0.00015 2.86645 R2 2.06249 -0.00002 0.00000 -0.00004 -0.00004 2.06244 R3 2.07140 -0.00000 0.00000 -0.00002 -0.00002 2.07138 R4 2.07140 -0.00000 0.00000 -0.00002 -0.00002 2.07138 R5 2.82945 0.00001 0.00000 0.00013 0.00013 2.82958 R6 2.31810 -0.00000 0.00000 0.00000 0.00000 2.31810 R7 2.65517 0.00001 0.00000 0.00009 0.00009 2.65526 R8 2.65381 -0.00005 0.00000 -0.00019 -0.00019 2.65362 R9 2.62983 -0.00002 0.00000 -0.00011 -0.00011 2.62972 R10 2.05050 -0.00002 0.00000 -0.00005 -0.00005 2.05045 R11 2.64400 0.00002 0.00000 0.00011 0.00011 2.64411 R12 2.05297 -0.00000 0.00000 -0.00000 -0.00000 2.05297 R13 2.63985 -0.00005 0.00000 -0.00019 -0.00019 2.63966 R14 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.63646 0.00005 0.00000 0.00020 0.00020 2.63666 R16 2.05263 0.00000 0.00000 0.00001 0.00001 2.05263 R17 2.05081 -0.00001 0.00000 -0.00004 -0.00004 2.05076 A1 1.90206 0.00001 0.00000 0.00009 0.00009 1.90215 A2 1.93726 -0.00003 0.00000 -0.00021 -0.00021 1.93705 A3 1.93726 -0.00003 0.00000 -0.00021 -0.00021 1.93705 A4 1.90749 0.00001 0.00000 0.00004 0.00004 1.90753 A5 1.90749 0.00001 0.00000 0.00004 0.00004 1.90753 A6 1.87183 0.00003 0.00000 0.00026 0.00026 1.87210 A7 2.07719 0.00000 0.00000 -0.00002 -0.00002 2.07716 A8 2.10152 0.00004 0.00000 0.00019 0.00019 2.10171 A9 2.10448 -0.00004 0.00000 -0.00016 -0.00016 2.10431 A10 2.06709 -0.00002 0.00000 -0.00010 -0.00010 2.06699 A11 2.13769 0.00000 0.00000 0.00002 0.00002 2.13771 A12 2.07840 0.00002 0.00000 0.00009 0.00009 2.07849 A13 2.10444 -0.00001 0.00000 -0.00006 -0.00006 2.10438 A14 2.06786 -0.00000 0.00000 -0.00005 -0.00005 2.06781 A15 2.11089 0.00001 0.00000 0.00011 0.00011 2.11100 A16 2.09309 0.00000 0.00000 0.00001 0.00001 2.09311 A17 2.09428 0.00001 0.00000 0.00011 0.00011 2.09440 A18 2.09581 -0.00001 0.00000 -0.00013 -0.00013 2.09568 A19 2.09459 0.00000 0.00000 0.00000 0.00000 2.09460 A20 2.09466 -0.00001 0.00000 -0.00008 -0.00008 2.09459 A21 2.09393 0.00000 0.00000 0.00007 0.00007 2.09400 A22 2.09554 0.00000 0.00000 0.00002 0.00002 2.09556 A23 2.09652 0.00001 0.00000 0.00011 0.00011 2.09663 A24 2.09112 -0.00001 0.00000 -0.00013 -0.00013 2.09099 A25 2.10030 -0.00001 0.00000 -0.00007 -0.00007 2.10023 A26 2.10176 0.00003 0.00000 0.00023 0.00023 2.10199 A27 2.08112 -0.00001 0.00000 -0.00016 -0.00016 2.08096 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04001 -0.00000 0.00000 -0.00003 -0.00003 -1.04003 D4 2.10159 -0.00000 0.00000 -0.00003 -0.00003 2.10156 D5 1.04001 0.00000 0.00000 0.00003 0.00003 1.04003 D6 -2.10159 0.00000 0.00000 0.00003 0.00003 -2.10156 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.078077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4973 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2267 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4043 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3991 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3952 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.9801 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9969 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9969 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2912 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2912 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.014 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4082 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5778 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4357 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4806 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0837 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5754 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4795 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.9451 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9254 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0809 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0114 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0153 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9733 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0658 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1219 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8123 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3383 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4221 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2397 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5879 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4121 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5879 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4121 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 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 0.156192D+01 0.397001D+01 0.132425D+02 x 0.148373D+01 0.377125D+01 0.125796D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.488014D+00 -0.124041D+01 -0.413756D+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 0.104610D+03 0.155016D+02 0.172478D+02 aniso 0.957931D+02 0.141951D+02 0.157942D+02 xx 0.143970D+03 0.213341D+02 0.237374D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426878D+02 0.632568D+01 0.703827D+01 zx 0.106061D+02 0.157167D+01 0.174871D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.127172D+03 0.188449D+02 0.209678D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10951887 -0.00000000 -0.01081546 6 2.84139693 -0.00000000 -0.87931564 6 4.89890652 -0.00000000 1.06296537 6 7.42103729 -0.00000000 0.23302618 6 9.39945263 0.00000000 1.96561608 6 8.88206320 0.00000000 4.55850389 6 6.38196556 0.00000000 5.40603858 6 4.39848123 0.00000000 3.66917091 1 2.46593954 0.00000000 4.35552641 1 5.97641602 0.00000000 7.41820567 1 10.42459978 0.00000000 5.91365548 1 11.34294200 0.00000000 1.30414153 1 7.78643989 -0.00000000 -1.78465254 8 3.35386468 -0.00000000 -3.14005868 1 -1.12065533 -0.00000000 -1.66626746 1 -0.30121998 -1.66777146 1.14699138 1 -0.30121998 1.66777146 1.14699138 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.156192D+01 0.397001D+01 0.132425D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.156192D+01 0.397001D+01 0.132425D+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 0.104610D+03 0.155016D+02 0.172478D+02 aniso 0.957931D+02 0.141951D+02 0.157942D+02 xx 0.135107D+03 0.200208D+02 0.222762D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426878D+02 0.632568D+01 0.703827D+01 zx 0.135210D+02 0.200361D+01 0.222932D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.136034D+03 0.201582D+02 0.224290D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H8O1\BESSELMAN\29-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C8H8O acetophenone in ethanol\\0,1\C,0.0126709356,0.,0.0568416469\ C,0.027774411,0.,1.5737109026\C,1.3443147047,0.,2.2868548684\C,1.34412 28572,0.,3.6919117997\C,2.5421773606,0.,4.3999663665\C,3.7600372741,0. ,3.7111781985\C,3.7727170339,0.,2.3142877643\C,2.5716740652,0.,1.60439 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entry for this job was punched. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 14 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.4 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:46:40 2020.