Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122939/Gau-1392714.inp" -scrdir="/scratch/webmo-1704971/122939/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1392715. 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 20-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C8H8O acetophenone ------------------ 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 2.511937 0.000000 2 6 0 -0.064275 1.741937 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 -2.647062 -0.000000 7 6 0 1.169378 -1.934812 -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 -2.479812 -0.000000 11 1 0 -0.064275 -3.737062 -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 2.379437 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: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.90D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.999806252 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0063 ********************************************************************** 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') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.11733 -10.27953 -10.20792 -10.20443 -10.20312 Alpha occ. eigenvalues -- -10.20087 -10.19936 -10.19890 -10.18463 -1.01682 Alpha occ. eigenvalues -- -0.86287 -0.77863 -0.75853 -0.73905 -0.63603 Alpha occ. eigenvalues -- -0.61984 -0.56095 -0.52000 -0.47446 -0.46815 Alpha occ. eigenvalues -- -0.45708 -0.45063 -0.43846 -0.41940 -0.40225 Alpha occ. eigenvalues -- -0.38462 -0.37182 -0.36260 -0.35284 -0.27182 Alpha occ. eigenvalues -- -0.26819 -0.26073 Alpha virt. eigenvalues -- -0.07800 -0.03679 -0.00545 0.00870 0.00987 Alpha virt. eigenvalues -- 0.02135 0.03480 0.03938 0.04360 0.05042 Alpha virt. eigenvalues -- 0.06503 0.06534 0.06776 0.08295 0.08309 Alpha virt. eigenvalues -- 0.09700 0.09893 0.11167 0.11469 0.12244 Alpha virt. eigenvalues -- 0.13194 0.13737 0.14128 0.14603 0.15728 Alpha virt. eigenvalues -- 0.16275 0.16289 0.16542 0.17708 0.18359 Alpha virt. eigenvalues -- 0.18507 0.19094 0.20316 0.20566 0.20840 Alpha virt. eigenvalues -- 0.21493 0.21711 0.22894 0.23228 0.23570 Alpha virt. eigenvalues -- 0.24090 0.24849 0.25448 0.26881 0.27592 Alpha virt. eigenvalues -- 0.28867 0.29773 0.29837 0.30795 0.31272 Alpha virt. eigenvalues -- 0.32703 0.33953 0.38100 0.39882 0.41101 Alpha virt. eigenvalues -- 0.42575 0.43378 0.46063 0.46125 0.48317 Alpha virt. eigenvalues -- 0.49606 0.49926 0.50799 0.52183 0.52428 Alpha virt. eigenvalues -- 0.52834 0.53818 0.54326 0.55354 0.57723 Alpha virt. eigenvalues -- 0.58370 0.59054 0.59768 0.59810 0.61437 Alpha virt. eigenvalues -- 0.62314 0.62985 0.63718 0.65005 0.67116 Alpha virt. eigenvalues -- 0.67189 0.68055 0.69451 0.70025 0.70769 Alpha virt. eigenvalues -- 0.73097 0.74108 0.74193 0.75962 0.76809 Alpha virt. eigenvalues -- 0.77204 0.78778 0.80535 0.80548 0.81114 Alpha virt. eigenvalues -- 0.82346 0.83435 0.83978 0.85613 0.88959 Alpha virt. eigenvalues -- 0.96688 0.98158 0.99373 0.99392 1.02350 Alpha virt. eigenvalues -- 1.03435 1.07284 1.11191 1.11313 1.12301 Alpha virt. eigenvalues -- 1.13051 1.14295 1.15279 1.16049 1.18189 Alpha virt. eigenvalues -- 1.21498 1.23081 1.23379 1.26269 1.27269 Alpha virt. eigenvalues -- 1.28321 1.29293 1.29686 1.30350 1.30879 Alpha virt. eigenvalues -- 1.32062 1.32630 1.37334 1.43514 1.44762 Alpha virt. eigenvalues -- 1.47027 1.49384 1.50728 1.53112 1.53617 Alpha virt. eigenvalues -- 1.58080 1.59499 1.61970 1.65463 1.65518 Alpha virt. eigenvalues -- 1.69523 1.70115 1.75120 1.75383 1.78587 Alpha virt. eigenvalues -- 1.81193 1.89482 1.90905 1.94278 1.94729 Alpha virt. eigenvalues -- 1.98865 2.02394 2.13989 2.14426 2.20144 Alpha virt. eigenvalues -- 2.22213 2.23115 2.28909 2.29939 2.32017 Alpha virt. eigenvalues -- 2.36358 2.36919 2.43665 2.52658 2.56458 Alpha virt. eigenvalues -- 2.59537 2.60257 2.61315 2.62335 2.63123 Alpha virt. eigenvalues -- 2.69130 2.73163 2.73712 2.74259 2.75812 Alpha virt. eigenvalues -- 2.77550 2.79840 2.81159 2.81266 2.85138 Alpha virt. eigenvalues -- 2.90013 2.90365 2.94933 3.00517 3.04002 Alpha virt. eigenvalues -- 3.05818 3.08010 3.09279 3.11997 3.14742 Alpha virt. eigenvalues -- 3.18371 3.19118 3.24864 3.28677 3.29240 Alpha virt. eigenvalues -- 3.29997 3.30578 3.31891 3.33246 3.35466 Alpha virt. eigenvalues -- 3.36854 3.37342 3.38846 3.43180 3.45584 Alpha virt. eigenvalues -- 3.47197 3.48788 3.51999 3.52131 3.53569 Alpha virt. eigenvalues -- 3.55320 3.56233 3.57451 3.59708 3.61268 Alpha virt. eigenvalues -- 3.62202 3.64558 3.67174 3.71084 3.72137 Alpha virt. eigenvalues -- 3.72885 3.73887 3.75657 3.79923 3.85204 Alpha virt. eigenvalues -- 3.87210 3.90614 3.91678 3.94096 4.01609 Alpha virt. eigenvalues -- 4.02056 4.07753 4.12547 4.19811 4.27592 Alpha virt. eigenvalues -- 4.31420 4.46057 4.51282 4.57224 4.74005 Alpha virt. eigenvalues -- 4.81256 5.06251 5.15482 5.33033 5.90496 Alpha virt. eigenvalues -- 6.80446 6.85796 7.02504 7.25168 7.25564 Alpha virt. eigenvalues -- 23.66369 23.83577 23.90241 23.93712 23.99007 Alpha virt. eigenvalues -- 24.04027 24.07398 24.11288 50.00862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562487 -0.087656 -0.050457 -0.062581 -0.006843 -0.005298 2 C -0.087656 5.801929 -0.683245 -0.192843 0.073073 -0.007221 3 C -0.050457 -0.683245 6.404778 0.150289 -0.034102 -0.337059 4 C -0.062581 -0.192843 0.150289 6.244462 0.071950 0.160491 5 C -0.006843 0.073073 -0.034102 0.071950 5.437145 0.302444 6 C -0.005298 -0.007221 -0.337059 0.160491 0.302444 5.103665 7 C -0.015845 0.077724 0.069437 -0.207400 0.178249 0.273751 8 C -0.022584 0.483285 -0.218283 -0.724648 -0.196831 0.256726 9 H -0.017591 0.023280 -0.096295 0.008947 0.000494 0.020205 10 H 0.001605 -0.000075 0.025730 -0.002590 0.016678 -0.063024 11 H 0.000111 0.000681 0.001750 0.019714 -0.065378 0.418086 12 H 0.000004 0.001633 0.020999 -0.062986 0.429774 -0.066322 13 H 0.006166 0.001853 -0.075709 0.464031 -0.080954 0.025256 14 O -0.040031 0.362101 -0.106634 0.063885 0.040482 -0.005790 15 H 0.428120 -0.035377 -0.007529 0.001315 0.001046 -0.000268 16 H 0.388447 -0.030316 -0.003654 0.004069 0.000065 0.000179 17 H 0.388447 -0.030316 -0.003654 0.004069 0.000065 0.000179 7 8 9 10 11 12 1 C -0.015845 -0.022584 -0.017591 0.001605 0.000111 0.000004 2 C 0.077724 0.483285 0.023280 -0.000075 0.000681 0.001633 3 C 0.069437 -0.218283 -0.096295 0.025730 0.001750 0.020999 4 C -0.207400 -0.724648 0.008947 -0.002590 0.019714 -0.062986 5 C 0.178249 -0.196831 0.000494 0.016678 -0.065378 0.429774 6 C 0.273751 0.256726 0.020205 -0.063024 0.418086 -0.066322 7 C 5.499184 0.050536 -0.014384 0.399533 -0.061570 0.022437 8 C 0.050536 6.861192 0.401060 -0.042178 0.022197 -0.009294 9 H -0.014384 0.401060 0.575290 -0.004697 -0.000347 0.000090 10 H 0.399533 -0.042178 -0.004697 0.577937 -0.004636 -0.000344 11 H -0.061570 0.022197 -0.000347 -0.004636 0.575921 -0.004625 12 H 0.022437 -0.009294 0.000090 -0.000344 -0.004625 0.573899 13 H -0.007171 0.004265 -0.000302 0.000075 -0.000302 -0.004456 14 O 0.004439 -0.099526 0.000212 0.000020 0.000003 0.000139 15 H -0.000237 -0.006063 0.000133 -0.000001 -0.000000 -0.000000 16 H 0.007624 -0.002867 -0.000594 -0.000002 0.000000 -0.000000 17 H 0.007624 -0.002867 -0.000594 -0.000002 0.000000 -0.000000 13 14 15 16 17 1 C 0.006166 -0.040031 0.428120 0.388447 0.388447 2 C 0.001853 0.362101 -0.035377 -0.030316 -0.030316 3 C -0.075709 -0.106634 -0.007529 -0.003654 -0.003654 4 C 0.464031 0.063885 0.001315 0.004069 0.004069 5 C -0.080954 0.040482 0.001046 0.000065 0.000065 6 C 0.025256 -0.005790 -0.000268 0.000179 0.000179 7 C -0.007171 0.004439 -0.000237 0.007624 0.007624 8 C 0.004265 -0.099526 -0.006063 -0.002867 -0.002867 9 H -0.000302 0.000212 0.000133 -0.000594 -0.000594 10 H 0.000075 0.000020 -0.000001 -0.000002 -0.000002 11 H -0.000302 0.000003 -0.000000 0.000000 0.000000 12 H -0.004456 0.000139 -0.000000 -0.000000 -0.000000 13 H 0.524268 0.007535 -0.000023 0.000003 0.000003 14 O 0.007535 8.233288 0.002952 0.002276 0.002276 15 H -0.000023 0.002952 0.504461 -0.021764 -0.021764 16 H 0.000003 0.002276 -0.021764 0.548434 -0.032709 17 H 0.000003 0.002276 -0.021764 -0.032709 0.548434 Mulliken charges: 1 1 C -0.466501 2 C 0.241491 3 C 0.943636 4 C 0.059825 5 C -0.167357 6 C -0.075999 7 C -0.283931 8 C -0.754119 9 H 0.105091 10 H 0.095969 11 H 0.098393 12 H 0.099054 13 H 0.135460 14 O -0.467626 15 H 0.155000 16 H 0.140808 17 H 0.140808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029886 2 C 0.241491 3 C 0.943636 4 C 0.195285 5 C -0.068303 6 C 0.022394 7 C -0.187962 8 C -0.649029 14 O -0.467626 Electronic spatial extent (au): = 1285.3977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5647 Y= -2.3610 Z= 0.0000 Tot= 3.4860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2352 YY= -52.9919 ZZ= -56.4687 XY= 7.6005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9967 YY= 0.2400 ZZ= -3.2368 XY= 7.6005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8298 YYY= -21.9230 ZZZ= -0.0000 XYY= 16.8402 XXY= -8.3885 XXZ= 0.0000 XZZ= 0.1167 YZZ= 10.1844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.5231 YYYY= -1175.2110 ZZZZ= -72.0457 XXXY= -24.7929 XXXZ= 0.0000 YYYX= 14.2152 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -280.2286 XXZZ= -93.3143 YYZZ= -228.6740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.2118 N-N= 3.928210825115D+02 E-N=-1.680970968092D+03 KE= 3.825922425618D+02 Symmetry A' KE= 3.705265229160D+02 Symmetry A" KE= 1.206571964575D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001841954 -0.000000000 0.018254466 2 6 -0.048282745 0.000000000 0.039148135 3 6 -0.002775587 -0.000000000 -0.006185596 4 6 0.022519867 -0.000000000 -0.003673594 5 6 -0.002978260 -0.000000000 -0.025607981 6 6 -0.020076985 -0.000000000 -0.013048768 7 6 -0.020318066 -0.000000000 0.010783301 8 6 0.006021362 -0.000000000 0.024227073 9 1 0.001327177 0.000000000 0.006121272 10 1 -0.004344028 -0.000000000 0.002422290 11 1 -0.004085648 -0.000000000 -0.002591455 12 1 -0.000325356 -0.000000000 -0.005085275 13 1 0.003636761 -0.000000000 -0.005211819 14 8 0.066825131 -0.000000000 -0.037537290 15 1 0.001164678 -0.000000000 0.002635587 16 1 0.001766827 -0.000116605 -0.002325173 17 1 0.001766827 0.000116605 -0.002325173 ------------------------------------------------------------------- Cartesian Forces: Max 0.066825131 RMS 0.016094753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076641110 RMS 0.012351620 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=-2.27149605D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05249085 RMS(Int)= 0.00028254 Iteration 2 RMS(Cart)= 0.00051926 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002553 ClnCor: largest displacement from symmetrization is 4.98D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01624 0.00000 -0.05274 -0.05274 2.85744 R2 2.05980 -0.00198 0.00000 -0.00533 -0.00533 2.05447 R3 2.05980 0.00151 0.00000 0.00408 0.00408 2.06388 R4 2.05980 0.00151 0.00000 0.00408 0.00408 2.06388 R5 2.91018 -0.02746 0.00000 -0.08918 -0.08918 2.82100 R6 2.40940 -0.07664 0.00000 -0.09964 -0.09964 2.30976 R7 2.69191 -0.02607 0.00000 -0.05895 -0.05896 2.63296 R8 2.69191 -0.02288 0.00000 -0.05158 -0.05161 2.64031 R9 2.69191 -0.03169 0.00000 -0.07206 -0.07205 2.61986 R10 2.05980 -0.00576 0.00000 -0.01552 -0.01552 2.04428 R11 2.69191 -0.02699 0.00000 -0.06162 -0.06159 2.63032 R12 2.05980 -0.00509 0.00000 -0.01371 -0.01371 2.04609 R13 2.69191 -0.02915 0.00000 -0.06638 -0.06636 2.62555 R14 2.05980 -0.00483 0.00000 -0.01304 -0.01304 2.04677 R15 2.69191 -0.03002 0.00000 -0.06799 -0.06800 2.62391 R16 2.05980 -0.00497 0.00000 -0.01341 -0.01341 2.04639 R17 2.05980 -0.00612 0.00000 -0.01651 -0.01651 2.04329 A1 1.91063 -0.00375 0.00000 -0.02018 -0.02011 1.89053 A2 1.91063 0.00278 0.00000 0.01507 0.01506 1.92569 A3 1.91063 0.00278 0.00000 0.01507 0.01506 1.92569 A4 1.91063 0.00057 0.00000 0.00345 0.00352 1.91416 A5 1.91063 0.00057 0.00000 0.00345 0.00352 1.91416 A6 1.91063 -0.00296 0.00000 -0.01686 -0.01695 1.89368 A7 2.09440 -0.00055 0.00000 -0.00201 -0.00201 2.09239 A8 2.09440 0.00136 0.00000 0.00500 0.00500 2.09939 A9 2.09440 -0.00082 0.00000 -0.00299 -0.00299 2.09141 A10 2.09440 -0.00617 0.00000 -0.02304 -0.02302 2.07137 A11 2.09440 0.00795 0.00000 0.02871 0.02873 2.12312 A12 2.09440 -0.00178 0.00000 -0.00567 -0.00570 2.08869 A13 2.09440 0.00015 0.00000 0.00064 0.00064 2.09504 A14 2.09440 -0.00285 0.00000 -0.01552 -0.01551 2.07888 A15 2.09440 0.00270 0.00000 0.01487 0.01487 2.10927 A16 2.09440 0.00084 0.00000 0.00244 0.00247 2.09686 A17 2.09440 -0.00076 0.00000 -0.00306 -0.00307 2.09132 A18 2.09440 -0.00009 0.00000 0.00062 0.00060 2.09500 A19 2.09440 0.00073 0.00000 0.00181 0.00184 2.09624 A20 2.09440 -0.00016 0.00000 0.00023 0.00021 2.09461 A21 2.09440 -0.00057 0.00000 -0.00204 -0.00205 2.09234 A22 2.09440 -0.00051 0.00000 -0.00237 -0.00236 2.09203 A23 2.09440 0.00033 0.00000 0.00160 0.00160 2.09599 A24 2.09440 0.00018 0.00000 0.00077 0.00077 2.09516 A25 2.09440 0.00057 0.00000 0.00314 0.00311 2.09751 A26 2.09440 0.00108 0.00000 0.00591 0.00593 2.10032 A27 2.09440 -0.00165 0.00000 -0.00905 -0.00904 2.08536 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 0.00010 0.00000 0.00110 0.00103 -1.04617 D4 2.09440 0.00010 0.00000 0.00110 0.00103 2.09543 D5 1.04720 -0.00010 0.00000 -0.00110 -0.00103 1.04617 D6 -2.09440 -0.00010 0.00000 -0.00110 -0.00103 -2.09543 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 0.076641 0.000450 NO RMS Force 0.012352 0.000300 NO Maximum Displacement 0.193859 0.001800 NO RMS Displacement 0.052495 0.001200 NO Predicted change in Energy=-1.191570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021854 -0.000000 0.057014 2 6 0 0.044503 -0.000000 1.568935 3 6 0 1.349805 -0.000000 2.293274 4 6 0 1.341393 -0.000000 3.686550 5 6 0 2.537371 -0.000000 4.387738 6 6 0 3.749112 0.000000 3.702840 7 6 0 3.764382 0.000000 2.313541 8 6 0 2.567928 0.000000 1.608934 9 1 0 2.587030 0.000000 0.527837 10 1 0 4.707249 0.000000 1.780923 11 1 0 4.682229 0.000000 4.252751 12 1 0 2.526816 -0.000000 5.470430 13 1 0 0.393099 -0.000000 4.207129 14 8 0 -1.001597 -0.000000 2.201092 15 1 0 -1.015229 -0.000000 -0.269202 16 1 0 0.529075 0.886367 -0.330144 17 1 0 0.529075 -0.886367 -0.330144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512091 0.000000 3 C 2.600830 1.492810 0.000000 4 C 3.861958 2.483187 1.393301 0.000000 5 C 5.008293 3.762983 2.407715 1.386372 0.000000 6 C 5.213876 4.275240 2.782723 2.407773 1.391906 7 C 4.370176 3.793671 2.414662 2.784965 2.409948 8 C 2.981769 2.523742 1.397192 2.412649 2.778972 9 H 2.608027 2.747422 2.155804 3.395449 3.860220 10 H 4.992473 4.667563 3.396311 3.867867 3.391733 11 H 6.270830 5.358299 3.865824 3.388475 2.149101 12 H 5.964890 4.624234 3.388167 2.141835 1.082744 13 H 4.166687 2.661125 2.139655 1.081787 2.151864 14 O 2.375820 1.222271 2.353208 2.774200 4.160014 15 H 1.087179 2.121741 3.487073 4.604525 5.857309 16 H 1.092159 2.151037 2.888177 4.192772 5.203586 17 H 1.092159 2.151037 2.888177 4.192772 5.203586 6 7 8 9 10 6 C 0.000000 7 C 1.389382 0.000000 8 C 2.404088 1.388516 0.000000 9 H 3.380987 2.138901 1.081265 0.000000 10 H 2.147508 1.082903 2.146223 2.462834 0.000000 11 H 1.083102 2.145455 3.385268 4.273738 2.471955 12 H 2.149043 3.390799 3.861716 4.942960 4.285645 13 H 3.393689 3.866681 3.388288 4.283750 4.949582 14 O 4.982417 4.767305 3.618308 3.959548 5.724287 15 H 6.202908 5.432794 4.045542 3.689383 6.078632 16 H 5.236338 4.271057 2.950015 2.399366 4.764387 17 H 5.236338 4.271057 2.950015 2.399366 4.764387 11 12 13 14 15 11 H 0.000000 12 H 2.475590 0.000000 13 H 4.289372 2.479652 0.000000 14 O 6.042779 4.810225 2.443228 0.000000 15 H 7.273864 6.744588 4.692647 2.470332 0.000000 16 H 6.247980 6.198651 4.625038 3.088002 1.781639 17 H 6.247980 6.198651 4.625038 3.088002 1.781639 16 17 16 H 0.000000 17 H 1.772735 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 1.757266 2.126238 0.000000 2 6 0 0.316355 1.667765 0.000000 3 6 0 0.000000 0.208861 0.000000 4 6 0 -1.336297 -0.185599 0.000000 5 6 0 -1.662072 -1.533152 0.000000 6 6 0 -0.656309 -2.495359 0.000000 7 6 0 0.678161 -2.108614 0.000000 8 6 0 1.007072 -0.759617 0.000000 9 1 0 2.047589 -0.465579 0.000000 10 1 0 1.460460 -2.857405 0.000000 11 1 0 -0.913198 -3.547556 0.000000 12 1 0 -2.701648 -1.835833 0.000000 13 1 0 -2.108638 0.571866 0.000000 14 8 0 -0.591061 2.486631 0.000000 15 1 0 1.769962 3.213343 0.000000 16 1 0 2.274450 1.752493 0.886367 17 1 0 2.274450 1.752493 -0.886367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7102284 1.2241316 0.9257855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3541175054 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.34D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993439 0.000000 0.000000 0.114360 Ang= 13.13 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') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011491997 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0041 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 -0.000193862 -0.000000000 0.001904771 2 6 -0.010772311 -0.000000000 0.007873244 3 6 -0.000576516 0.000000000 -0.006724557 4 6 0.002304655 0.000000000 0.004235161 5 6 -0.000627584 -0.000000000 0.000984725 6 6 0.001306446 0.000000000 0.000799198 7 6 0.001025787 0.000000000 -0.000802604 8 6 0.000907548 -0.000000000 0.001537814 9 1 0.000201090 0.000000000 -0.000533081 10 1 0.000315366 -0.000000000 -0.000208970 11 1 0.000353781 0.000000000 0.000307995 12 1 0.000215734 -0.000000000 0.000555719 13 1 -0.000651228 0.000000000 -0.000948390 14 8 0.005113431 0.000000000 -0.005157278 15 1 -0.000048397 -0.000000000 -0.000671573 16 1 0.000563029 -0.000480106 -0.001576087 17 1 0.000563029 0.000480106 -0.001576087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010772311 RMS 0.002507707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007043482 RMS 0.001408729 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= -1.17D-02 DEPred=-1.19D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6509D-01 Trust test= 9.81D-01 RLast= 2.22D-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 0.07109 0.07295 0.15830 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.22000 0.22004 0.23336 Eigenvalues --- 0.24758 0.25000 0.25077 0.28518 0.29730 Eigenvalues --- 0.34798 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34927 0.38263 0.38355 Eigenvalues --- 0.41692 0.41790 0.41790 0.46488 0.70224 RFO step: Lambda=-4.47818970D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01184. Iteration 1 RMS(Cart)= 0.00709123 RMS(Int)= 0.00002441 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 ClnCor: largest displacement from symmetrization is 3.57D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85744 0.00190 0.00062 0.00471 0.00534 2.86277 R2 2.05447 0.00025 0.00006 0.00052 0.00058 2.05505 R3 2.06388 0.00043 -0.00005 0.00136 0.00131 2.06520 R4 2.06388 0.00043 -0.00005 0.00136 0.00131 2.06520 R5 2.82100 0.00379 0.00106 0.00994 0.01099 2.83199 R6 2.30976 -0.00704 0.00118 -0.01266 -0.01148 2.29828 R7 2.63296 0.00442 0.00070 0.00849 0.00920 2.64215 R8 2.64031 0.00184 0.00061 0.00263 0.00325 2.64356 R9 2.61986 0.00122 0.00085 0.00044 0.00129 2.62116 R10 2.04428 0.00011 0.00018 -0.00022 -0.00004 2.04425 R11 2.63032 0.00120 0.00073 0.00066 0.00138 2.63170 R12 2.04609 0.00055 0.00016 0.00109 0.00125 2.04734 R13 2.62555 0.00150 0.00079 0.00115 0.00193 2.62748 R14 2.04677 0.00046 0.00015 0.00085 0.00101 2.04777 R15 2.62391 0.00184 0.00080 0.00196 0.00276 2.62668 R16 2.04639 0.00038 0.00016 0.00060 0.00076 2.04715 R17 2.04329 0.00054 0.00020 0.00094 0.00114 2.04443 A1 1.89053 0.00044 0.00024 0.00311 0.00331 1.89384 A2 1.92569 0.00165 -0.00018 0.01012 0.00991 1.93560 A3 1.92569 0.00165 -0.00018 0.01012 0.00991 1.93560 A4 1.91416 -0.00084 -0.00004 -0.00385 -0.00392 1.91024 A5 1.91416 -0.00084 -0.00004 -0.00385 -0.00392 1.91024 A6 1.89368 -0.00207 0.00020 -0.01566 -0.01548 1.87820 A7 2.09239 -0.00249 0.00002 -0.00989 -0.00987 2.08252 A8 2.09939 -0.00080 -0.00006 -0.00297 -0.00303 2.09636 A9 2.09141 0.00329 0.00004 0.01286 0.01290 2.10430 A10 2.07137 0.00003 0.00027 -0.00072 -0.00045 2.07092 A11 2.12312 0.00277 -0.00034 0.01194 0.01159 2.13472 A12 2.08869 -0.00280 0.00007 -0.01122 -0.01115 2.07755 A13 2.09504 0.00159 -0.00001 0.00716 0.00716 2.10219 A14 2.07888 -0.00197 0.00018 -0.01136 -0.01118 2.06770 A15 2.10927 0.00037 -0.00018 0.00420 0.00403 2.11329 A16 2.09686 -0.00010 -0.00003 -0.00066 -0.00069 2.09617 A17 2.09132 0.00028 0.00004 0.00166 0.00170 2.09302 A18 2.09500 -0.00018 -0.00001 -0.00100 -0.00100 2.09400 A19 2.09624 -0.00040 -0.00002 -0.00229 -0.00232 2.09392 A20 2.09461 0.00012 -0.00000 0.00065 0.00066 2.09526 A21 2.09234 0.00029 0.00002 0.00164 0.00167 2.09401 A22 2.09203 0.00047 0.00003 0.00149 0.00152 2.09355 A23 2.09599 -0.00020 -0.00002 -0.00056 -0.00058 2.09542 A24 2.09516 -0.00026 -0.00001 -0.00093 -0.00094 2.09422 A25 2.09751 0.00125 -0.00004 0.00552 0.00549 2.10300 A26 2.10032 -0.00043 -0.00007 -0.00127 -0.00134 2.09898 A27 2.08536 -0.00082 0.00011 -0.00425 -0.00415 2.08121 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 -1.04617 0.00023 -0.00001 0.00326 0.00325 -1.04291 D4 2.09543 0.00023 -0.00001 0.00326 0.00325 2.09868 D5 1.04617 -0.00023 0.00001 -0.00326 -0.00325 1.04291 D6 -2.09543 -0.00023 0.00001 -0.00326 -0.00325 -2.09868 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 0.007043 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.023417 0.001800 NO RMS Displacement 0.007071 0.001200 NO Predicted change in Energy=-2.260874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014831 0.000000 0.057084 2 6 0 0.032111 0.000000 1.571900 3 6 0 1.347049 0.000000 2.290802 4 6 0 1.346777 0.000000 3.688969 5 6 0 2.542424 0.000000 4.392073 6 6 0 3.755222 0.000000 3.707563 7 6 0 3.768132 0.000000 2.317220 8 6 0 2.570285 0.000000 1.612096 9 1 0 2.593679 0.000000 0.530481 10 1 0 4.710745 0.000000 1.783338 11 1 0 4.688819 0.000000 4.257709 12 1 0 2.532278 0.000000 5.475431 13 1 0 0.395734 0.000000 4.204470 14 8 0 -1.012921 0.000000 2.194028 15 1 0 -1.020273 0.000000 -0.276358 16 1 0 0.524601 0.881962 -0.338654 17 1 0 0.524601 -0.881962 -0.338654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514915 0.000000 3 C 2.600827 1.498627 0.000000 4 C 3.868420 2.492053 1.398168 0.000000 5 C 5.018053 3.775585 2.417490 1.387056 0.000000 6 C 5.226521 4.292158 2.794013 2.408517 1.392636 7 C 4.381265 3.809640 2.421227 2.782922 2.409849 8 C 2.991389 2.538493 1.398909 2.410471 2.780116 9 H 2.621938 2.765174 2.157038 3.395705 3.861932 10 H 5.003155 4.683410 3.401760 3.866227 3.392214 11 H 6.284219 5.375733 3.877648 3.390090 2.150597 12 H 5.974615 4.635557 3.398034 2.144028 1.083406 13 H 4.164841 2.657564 2.137083 1.081769 2.154871 14 O 2.371246 1.216197 2.361954 2.793390 4.179937 15 H 1.087486 2.126869 3.492067 4.618090 5.872568 16 H 1.092854 2.161162 2.892804 4.204234 5.218165 17 H 1.092854 2.161162 2.892804 4.204234 5.218165 6 7 8 9 10 6 C 0.000000 7 C 1.390403 0.000000 8 C 2.407293 1.389977 0.000000 9 H 3.382755 2.138171 1.081868 0.000000 10 H 2.148410 1.083305 2.147299 2.460004 0.000000 11 H 1.083634 2.147827 3.389315 4.275727 2.474468 12 H 2.149640 3.391406 3.863522 4.945331 4.286872 13 H 3.396038 3.864554 3.383648 4.281256 4.947848 14 O 5.002597 4.782640 3.630153 3.971770 5.738382 15 H 6.219083 5.445684 4.056892 3.702923 6.089904 16 H 5.252299 4.283926 2.961099 2.411294 4.775407 17 H 5.252299 4.283926 2.961099 2.411294 4.775407 11 12 13 14 15 11 H 0.000000 12 H 2.476594 0.000000 13 H 4.293415 2.485993 0.000000 14 O 6.063713 4.830739 2.454829 0.000000 15 H 7.290508 6.760452 4.699245 2.470398 0.000000 16 H 6.264593 6.213873 4.629734 3.091328 1.779993 17 H 6.264593 6.213873 4.629734 3.091328 1.779993 16 17 16 H 0.000000 17 H 1.763924 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 1.729919 2.153365 0.000000 2 6 0 0.290362 1.681512 0.000000 3 6 0 -0.000000 0.211283 0.000000 4 6 0 -1.333579 -0.208765 0.000000 5 6 0 -1.644734 -1.560470 0.000000 6 6 0 -0.627303 -2.511400 0.000000 7 6 0 0.702612 -2.105757 0.000000 8 6 0 1.015033 -0.751346 0.000000 9 1 0 2.053652 -0.448511 0.000000 10 1 0 1.495162 -2.844280 0.000000 11 1 0 -0.871351 -3.567195 0.000000 12 1 0 -2.681033 -1.876465 0.000000 13 1 0 -2.111131 0.543323 0.000000 14 8 0 -0.617140 2.491187 0.000000 15 1 0 1.736772 3.240829 0.000000 16 1 0 2.260595 1.786138 0.881962 17 1 0 2.260595 1.786138 -0.881962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7139440 1.2151255 0.9208010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7160208999 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.37D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006175 Ang= -0.71 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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011738297 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0042 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 0.000474296 -0.000000000 0.000088374 2 6 -0.001476108 0.000000000 0.000905865 3 6 0.000711784 -0.000000000 -0.001496476 4 6 0.000614422 0.000000000 0.000707923 5 6 -0.000794018 0.000000000 0.000334889 6 6 0.000550791 -0.000000000 -0.000006118 7 6 0.000122657 0.000000000 -0.000125625 8 6 -0.000438231 0.000000000 0.000329936 9 1 0.000133329 0.000000000 -0.000340926 10 1 -0.000028816 0.000000000 -0.000165552 11 1 0.000035102 0.000000000 0.000032284 12 1 -0.000046755 0.000000000 0.000069268 13 1 -0.000458669 -0.000000000 0.000013835 14 8 0.000316324 -0.000000000 0.000407919 15 1 -0.000068920 -0.000000000 -0.000202688 16 1 0.000176405 -0.000046985 -0.000276454 17 1 0.000176405 0.000046985 -0.000276454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496476 RMS 0.000423538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148641 RMS 0.000276498 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= -2.46D-04 DEPred=-2.26D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 8.4853D-01 1.2403D-01 Trust test= 1.09D+00 RLast= 4.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06944 0.07211 0.14508 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16059 0.21637 0.22000 0.22363 Eigenvalues --- 0.24159 0.25032 0.26375 0.28546 0.30212 Eigenvalues --- 0.34733 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34869 0.34895 0.38240 0.39021 Eigenvalues --- 0.41230 0.41790 0.41809 0.45882 0.71735 RFO step: Lambda=-2.21715976D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10700. Iteration 1 RMS(Cart)= 0.00216112 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 ClnCor: largest displacement from symmetrization is 3.64D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00066 0.00057 0.00203 0.00260 2.86538 R2 2.05505 0.00013 0.00006 0.00035 0.00041 2.05547 R3 2.06520 0.00014 0.00014 0.00039 0.00053 2.06573 R4 2.06520 0.00014 0.00014 0.00039 0.00053 2.06573 R5 2.83199 0.00004 0.00118 -0.00082 0.00036 2.83235 R6 2.29828 -0.00006 -0.00123 0.00029 -0.00094 2.29734 R7 2.64215 0.00068 0.00098 0.00100 0.00198 2.64414 R8 2.64356 -0.00026 0.00035 -0.00110 -0.00075 2.64281 R9 2.62116 -0.00025 0.00014 -0.00097 -0.00083 2.62032 R10 2.04425 0.00041 -0.00000 0.00125 0.00124 2.04549 R11 2.63170 0.00072 0.00015 0.00166 0.00181 2.63351 R12 2.04734 0.00007 0.00013 0.00010 0.00023 2.04757 R13 2.62748 0.00047 0.00021 0.00094 0.00115 2.62863 R14 2.04777 0.00005 0.00011 0.00004 0.00015 2.04792 R15 2.62668 0.00018 0.00030 0.00007 0.00037 2.62704 R16 2.04715 0.00006 0.00008 0.00009 0.00017 2.04732 R17 2.04443 0.00034 0.00012 0.00096 0.00109 2.04552 A1 1.89384 0.00020 0.00035 0.00159 0.00194 1.89578 A2 1.93560 0.00023 0.00106 0.00078 0.00184 1.93744 A3 1.93560 0.00023 0.00106 0.00078 0.00184 1.93744 A4 1.91024 -0.00015 -0.00042 -0.00029 -0.00071 1.90952 A5 1.91024 -0.00015 -0.00042 -0.00029 -0.00071 1.90952 A6 1.87820 -0.00037 -0.00166 -0.00263 -0.00429 1.87391 A7 2.08252 -0.00112 -0.00106 -0.00435 -0.00541 2.07712 A8 2.09636 0.00115 -0.00032 0.00527 0.00495 2.10131 A9 2.10430 -0.00003 0.00138 -0.00092 0.00046 2.10476 A10 2.07092 -0.00059 -0.00005 -0.00260 -0.00265 2.06827 A11 2.13472 0.00048 0.00124 0.00161 0.00285 2.13756 A12 2.07755 0.00011 -0.00119 0.00099 -0.00020 2.07735 A13 2.10219 0.00014 0.00077 0.00022 0.00099 2.10318 A14 2.06770 -0.00028 -0.00120 -0.00117 -0.00237 2.06533 A15 2.11329 0.00014 0.00043 0.00095 0.00138 2.11467 A16 2.09617 -0.00020 -0.00007 -0.00084 -0.00091 2.09526 A17 2.09302 0.00006 0.00018 0.00001 0.00019 2.09321 A18 2.09400 0.00015 -0.00011 0.00083 0.00072 2.09472 A19 2.09392 -0.00005 -0.00025 0.00006 -0.00019 2.09373 A20 2.09526 0.00002 0.00007 -0.00006 0.00001 2.09527 A21 2.09401 0.00003 0.00018 -0.00000 0.00018 2.09418 A22 2.09355 0.00008 0.00016 0.00036 0.00052 2.09407 A23 2.09542 0.00012 -0.00006 0.00093 0.00087 2.09629 A24 2.09422 -0.00020 -0.00010 -0.00129 -0.00139 2.09283 A25 2.10300 -0.00007 0.00059 -0.00080 -0.00021 2.10278 A26 2.09898 0.00017 -0.00014 0.00123 0.00109 2.10007 A27 2.08121 -0.00009 -0.00044 -0.00043 -0.00087 2.08034 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 -1.04291 0.00008 0.00035 0.00114 0.00149 -1.04143 D4 2.09868 0.00008 0.00035 0.00114 0.00149 2.10016 D5 1.04291 -0.00008 -0.00035 -0.00114 -0.00149 1.04143 D6 -2.09868 -0.00008 -0.00035 -0.00114 -0.00149 -2.10016 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 0.001149 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.010121 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-1.331439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015708 0.000000 0.058578 2 6 0 0.029424 0.000000 1.574808 3 6 0 1.346714 0.000000 2.289792 4 6 0 1.346996 0.000000 3.689009 5 6 0 2.541845 0.000000 4.392598 6 6 0 3.755259 0.000000 3.707233 7 6 0 3.767473 0.000000 2.316275 8 6 0 2.569468 0.000000 1.611035 9 1 0 2.593837 0.000000 0.528867 10 1 0 4.709428 0.000000 1.781051 11 1 0 4.689104 0.000000 4.257113 12 1 0 2.531264 0.000000 5.476075 13 1 0 0.394359 0.000000 4.202945 14 8 0 -1.013568 0.000000 2.199384 15 1 0 -1.018163 0.000000 -0.279377 16 1 0 0.527472 0.880803 -0.337944 17 1 0 0.527472 -0.880803 -0.337944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516292 0.000000 3 C 2.598056 1.498818 0.000000 4 C 3.866827 2.491152 1.399217 0.000000 5 C 5.016483 3.775208 2.418704 1.386615 0.000000 6 C 5.224645 4.292910 2.794678 2.408332 1.393592 7 C 4.378691 3.810876 2.420903 2.782643 2.411074 8 C 2.988614 2.540302 1.398513 2.410895 2.781700 9 H 2.620672 2.769514 2.157817 3.397221 3.864082 10 H 4.999792 4.684545 3.400979 3.866038 3.393906 11 H 6.282382 5.376557 3.878391 3.390048 2.151529 12 H 5.973047 4.634553 3.399346 2.143851 1.083528 13 H 4.161629 2.653352 2.137086 1.082427 2.155844 14 O 2.375386 1.215701 2.362013 2.791280 4.177457 15 H 1.087705 2.129658 3.491887 4.619747 5.873756 16 H 1.093136 2.163905 2.889977 4.202830 5.216468 17 H 1.093136 2.163905 2.889977 4.202830 5.216468 6 7 8 9 10 6 C 0.000000 7 C 1.391011 0.000000 8 C 2.408348 1.390172 0.000000 9 H 3.383919 2.138282 1.082443 0.000000 10 H 2.149562 1.083395 2.146702 2.458392 0.000000 11 H 1.083714 2.148547 3.390366 4.276677 2.476145 12 H 2.151038 3.393014 3.865229 4.947604 4.289242 13 H 3.397260 3.864896 3.383651 4.282121 4.948271 14 O 5.001531 4.782469 3.631020 3.975425 5.738265 15 H 6.219213 5.444237 4.055214 3.701324 6.086925 16 H 5.249559 4.279988 2.957039 2.407704 4.770189 17 H 5.249559 4.279988 2.957039 2.407704 4.770189 11 12 13 14 15 11 H 0.000000 12 H 2.478335 0.000000 13 H 4.295087 2.487413 0.000000 14 O 6.062567 4.827270 2.448778 0.000000 15 H 7.290585 6.761927 4.699620 2.478766 0.000000 16 H 6.261752 6.212392 4.627440 3.096555 1.779953 17 H 6.261752 6.212392 4.627440 3.096555 1.779953 16 17 16 H 0.000000 17 H 1.761606 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 1.712671 2.165390 0.000000 2 6 0 0.274406 1.685249 0.000000 3 6 0 -0.000000 0.211765 0.000000 4 6 0 -1.331081 -0.219547 0.000000 5 6 0 -1.632366 -1.573035 0.000000 6 6 0 -0.606527 -2.516302 0.000000 7 6 0 0.720546 -2.099422 0.000000 8 6 0 1.022429 -0.742424 0.000000 9 1 0 2.059476 -0.432233 0.000000 10 1 0 1.519920 -2.830685 0.000000 11 1 0 -0.841983 -3.574128 0.000000 12 1 0 -2.666409 -1.896746 0.000000 13 1 0 -2.113493 0.528436 0.000000 14 8 0 -0.641100 2.485110 0.000000 15 1 0 1.715695 3.253091 0.000000 16 1 0 2.247564 1.800668 0.880803 17 1 0 2.247564 1.800668 -0.880803 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7073611 1.2161400 0.9209639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6695132466 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.000000 -0.000000 -0.004144 Ang= -0.47 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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011750569 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0042 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 -0.000074708 -0.000000000 0.000043661 2 6 0.000028370 0.000000000 -0.000176044 3 6 0.000412768 0.000000000 -0.000126441 4 6 0.000028625 0.000000000 0.000114187 5 6 -0.000119802 0.000000000 -0.000013607 6 6 0.000075855 0.000000000 -0.000214806 7 6 0.000093393 0.000000000 0.000326672 8 6 -0.000305158 0.000000000 -0.000027241 9 1 0.000063072 -0.000000000 0.000058578 10 1 -0.000011090 0.000000000 -0.000000627 11 1 -0.000014788 0.000000000 -0.000018081 12 1 0.000027452 -0.000000000 -0.000027842 13 1 0.000014853 -0.000000000 -0.000042895 14 8 -0.000120111 0.000000000 -0.000043484 15 1 -0.000018649 0.000000000 -0.000090269 16 1 -0.000040041 0.000027505 0.000119120 17 1 -0.000040041 -0.000027505 0.000119120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412768 RMS 0.000107084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247509 RMS 0.000071981 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= -1.23D-05 DEPred=-1.33D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6003D-02 Trust test= 9.22D-01 RLast= 1.20D-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 0.06825 0.07183 0.14025 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16045 0.16761 0.20504 0.22012 0.22238 Eigenvalues --- 0.23941 0.25205 0.26460 0.29233 0.31253 Eigenvalues --- 0.34766 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34885 0.35227 0.38223 0.39339 Eigenvalues --- 0.40501 0.41791 0.42773 0.46602 0.71641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.47989671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01514 -0.01514 Iteration 1 RMS(Cart)= 0.00058541 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 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 2.86538 -0.00019 0.00004 -0.00056 -0.00052 2.86485 R2 2.05547 0.00005 0.00001 0.00014 0.00015 2.05561 R3 2.06573 -0.00004 0.00001 -0.00009 -0.00009 2.06564 R4 2.06573 -0.00004 0.00001 -0.00009 -0.00009 2.06564 R5 2.83235 0.00025 0.00001 0.00084 0.00085 2.83320 R6 2.29734 0.00008 -0.00001 0.00007 0.00005 2.29740 R7 2.64414 0.00004 0.00003 0.00017 0.00020 2.64433 R8 2.64281 -0.00017 -0.00001 -0.00041 -0.00042 2.64239 R9 2.62032 -0.00007 -0.00001 -0.00018 -0.00019 2.62013 R10 2.04549 -0.00003 0.00002 -0.00005 -0.00003 2.04546 R11 2.63351 0.00002 0.00003 0.00010 0.00013 2.63364 R12 2.04757 -0.00003 0.00000 -0.00007 -0.00007 2.04750 R13 2.62863 -0.00025 0.00002 -0.00054 -0.00052 2.62811 R14 2.04792 -0.00002 0.00000 -0.00006 -0.00005 2.04787 R15 2.62704 0.00014 0.00001 0.00032 0.00033 2.62737 R16 2.04732 -0.00001 0.00000 -0.00002 -0.00002 2.04730 R17 2.04552 -0.00006 0.00002 -0.00012 -0.00011 2.04542 A1 1.89578 0.00016 0.00003 0.00109 0.00112 1.89689 A2 1.93744 -0.00015 0.00003 -0.00089 -0.00086 1.93658 A3 1.93744 -0.00015 0.00003 -0.00089 -0.00086 1.93658 A4 1.90952 0.00000 -0.00001 0.00003 0.00002 1.90954 A5 1.90952 0.00000 -0.00001 0.00003 0.00002 1.90954 A6 1.87391 0.00015 -0.00006 0.00064 0.00058 1.87448 A7 2.07712 0.00004 -0.00008 -0.00001 -0.00009 2.07702 A8 2.10131 -0.00013 0.00007 -0.00035 -0.00028 2.10103 A9 2.10476 0.00009 0.00001 0.00036 0.00037 2.10513 A10 2.06827 -0.00011 -0.00004 -0.00053 -0.00057 2.06770 A11 2.13756 0.00014 0.00004 0.00063 0.00067 2.13824 A12 2.07735 -0.00003 -0.00000 -0.00010 -0.00010 2.07725 A13 2.10318 0.00001 0.00001 0.00010 0.00011 2.10329 A14 2.06533 -0.00004 -0.00004 -0.00030 -0.00033 2.06500 A15 2.11467 0.00002 0.00002 0.00020 0.00022 2.11489 A16 2.09526 0.00000 -0.00001 -0.00002 -0.00003 2.09522 A17 2.09321 0.00003 0.00000 0.00017 0.00018 2.09339 A18 2.09472 -0.00003 0.00001 -0.00015 -0.00014 2.09457 A19 2.09373 -0.00002 -0.00000 -0.00010 -0.00010 2.09363 A20 2.09527 0.00002 0.00000 0.00010 0.00010 2.09538 A21 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A22 2.09407 0.00004 0.00001 0.00019 0.00020 2.09426 A23 2.09629 -0.00001 0.00001 -0.00001 -0.00000 2.09629 A24 2.09283 -0.00003 -0.00002 -0.00017 -0.00019 2.09263 A25 2.10278 -0.00001 -0.00000 -0.00006 -0.00007 2.10272 A26 2.10007 0.00007 0.00002 0.00046 0.00047 2.10054 A27 2.08034 -0.00006 -0.00001 -0.00039 -0.00041 2.07993 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 -1.04143 0.00001 0.00002 0.00018 0.00020 -1.04122 D4 2.10016 0.00001 0.00002 0.00018 0.00020 2.10037 D5 1.04143 -0.00001 -0.00002 -0.00018 -0.00020 1.04122 D6 -2.10016 -0.00001 -0.00002 -0.00018 -0.00020 -2.10037 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 0.000248 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-7.399218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014932 0.000000 0.058718 2 6 0 0.029153 0.000000 1.574667 3 6 0 1.347142 0.000000 2.289301 4 6 0 1.347223 0.000000 3.688621 5 6 0 2.541805 0.000000 4.392464 6 6 0 3.755430 0.000000 3.707333 7 6 0 3.767803 0.000000 2.316652 8 6 0 2.569870 0.000000 1.610951 9 1 0 2.595014 0.000000 0.528856 10 1 0 4.709813 0.000000 1.781542 11 1 0 4.689187 0.000000 4.257307 12 1 0 2.531140 0.000000 5.475904 13 1 0 0.394358 0.000000 4.202096 14 8 0 -1.013828 0.000000 2.199316 15 1 0 -1.018749 0.000000 -0.280068 16 1 0 0.526902 0.880953 -0.337080 17 1 0 0.526902 -0.880953 -0.337080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516015 0.000000 3 C 2.598131 1.499265 0.000000 4 C 3.866677 2.491206 1.399320 0.000000 5 C 5.016616 3.775367 2.418784 1.386514 0.000000 6 C 5.225295 4.293413 2.794757 2.408279 1.393661 7 C 4.379761 3.811567 2.420815 2.782356 2.410823 8 C 2.989504 2.540976 1.398293 2.410721 2.781655 9 H 2.622566 2.770805 2.157858 3.397219 3.863975 10 H 5.001003 4.685229 3.400790 3.865742 3.393696 11 H 6.283057 5.377031 3.878442 3.390004 2.151631 12 H 5.973040 4.634607 3.399455 2.143838 1.083492 13 H 4.160715 2.652689 2.136957 1.082409 2.155868 14 O 2.374975 1.215729 2.362685 2.791521 4.177610 15 H 1.087783 2.130292 3.492721 4.620424 5.874530 16 H 1.093091 2.163009 2.889074 4.201818 5.215793 17 H 1.093091 2.163009 2.889074 4.201818 5.215793 6 7 8 9 10 6 C 0.000000 7 C 1.390736 0.000000 8 C 2.408395 1.390344 0.000000 9 H 3.383679 2.138142 1.082387 0.000000 10 H 2.149306 1.083386 2.146732 2.457966 0.000000 11 H 1.083685 2.148276 3.390384 4.276319 2.475850 12 H 2.150984 3.392670 3.865147 4.947461 4.288931 13 H 3.397292 3.864587 3.383325 4.282007 4.947952 14 O 5.001993 4.783071 3.631676 3.976705 5.738868 15 H 6.220302 5.445552 4.056370 3.703193 6.088239 16 H 5.249452 4.280399 2.957131 2.408944 4.770889 17 H 5.249452 4.280399 2.957131 2.408944 4.770889 11 12 13 14 15 11 H 0.000000 12 H 2.478336 0.000000 13 H 4.295184 2.487654 0.000000 14 O 6.062978 4.827300 2.448289 0.000000 15 H 7.291660 6.762613 4.699646 2.479390 0.000000 16 H 6.261716 6.211589 4.625772 3.095680 1.779990 17 H 6.261716 6.211589 4.625772 3.095680 1.779990 16 17 16 H 0.000000 17 H 1.761905 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 1.706673 2.170468 0.000000 2 6 0 0.270070 1.686241 0.000000 3 6 0 0.000000 0.211501 0.000000 4 6 0 -1.330129 -0.223071 0.000000 5 6 0 -1.628261 -1.577153 0.000000 6 6 0 -0.600159 -2.518055 0.000000 7 6 0 0.725626 -2.098005 0.000000 8 6 0 1.024482 -0.740160 0.000000 9 1 0 2.060899 -0.428066 0.000000 10 1 0 1.526784 -2.827299 0.000000 11 1 0 -0.833013 -3.576427 0.000000 12 1 0 -2.661460 -1.903427 0.000000 13 1 0 -2.114093 0.523260 0.000000 14 8 0 -0.647554 2.483714 0.000000 15 1 0 1.707752 3.258250 0.000000 16 1 0 2.241876 1.806700 0.880953 17 1 0 2.241876 1.806700 -0.880953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082251 1.2158245 0.9208380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6611136472 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001292 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011751256 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0042 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 0.000001261 -0.000000000 -0.000002991 2 6 -0.000010570 -0.000000000 -0.000110002 3 6 0.000105289 0.000000000 -0.000016715 4 6 -0.000016952 0.000000000 0.000047408 5 6 -0.000059756 -0.000000000 -0.000001266 6 6 0.000025878 -0.000000000 -0.000074704 7 6 0.000045971 0.000000000 0.000106274 8 6 -0.000140225 -0.000000000 -0.000040073 9 1 0.000022456 -0.000000000 0.000009838 10 1 -0.000004574 -0.000000000 -0.000008595 11 1 -0.000005125 -0.000000000 0.000002490 12 1 0.000008739 -0.000000000 -0.000002830 13 1 0.000013611 0.000000000 -0.000011777 14 8 0.000010842 0.000000000 0.000043228 15 1 0.000021047 -0.000000000 0.000000903 16 1 -0.000008945 0.000014602 0.000029407 17 1 -0.000008945 -0.000014602 0.000029407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140225 RMS 0.000038731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071327 RMS 0.000020336 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= -6.88D-07 DEPred=-7.40D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 2.58D-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 0.06889 0.07179 0.12928 Eigenvalues --- 0.15103 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16033 0.16157 0.20543 0.21995 0.22285 Eigenvalues --- 0.23641 0.24900 0.26651 0.28834 0.33023 Eigenvalues --- 0.34778 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34879 0.34938 0.35584 0.38117 0.38751 Eigenvalues --- 0.39914 0.41791 0.42432 0.46055 0.71425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.50533587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26268 -0.26280 0.00012 Iteration 1 RMS(Cart)= 0.00016837 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.18D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86485 -0.00006 -0.00014 -0.00011 -0.00025 2.86461 R2 2.05561 -0.00002 0.00004 -0.00009 -0.00005 2.05556 R3 2.06564 -0.00000 -0.00002 0.00001 -0.00001 2.06563 R4 2.06564 -0.00000 -0.00002 0.00001 -0.00001 2.06563 R5 2.83320 0.00000 0.00022 -0.00012 0.00010 2.83330 R6 2.29740 0.00001 0.00001 -0.00000 0.00001 2.29741 R7 2.64433 0.00002 0.00005 0.00005 0.00010 2.64443 R8 2.64239 -0.00007 -0.00011 -0.00011 -0.00022 2.64217 R9 2.62013 -0.00003 -0.00005 -0.00004 -0.00009 2.62004 R10 2.04546 -0.00002 -0.00001 -0.00005 -0.00006 2.04540 R11 2.63364 0.00003 0.00003 0.00007 0.00011 2.63374 R12 2.04750 -0.00000 -0.00002 0.00001 -0.00001 2.04749 R13 2.62811 -0.00006 -0.00014 -0.00005 -0.00018 2.62793 R14 2.04787 -0.00000 -0.00001 0.00001 -0.00001 2.04786 R15 2.62737 0.00005 0.00009 0.00011 0.00019 2.62756 R16 2.04730 0.00000 -0.00000 0.00001 0.00001 2.04731 R17 2.04542 -0.00001 -0.00003 0.00000 -0.00003 2.04539 A1 1.89689 0.00002 0.00029 -0.00008 0.00021 1.89711 A2 1.93658 -0.00004 -0.00023 -0.00007 -0.00030 1.93628 A3 1.93658 -0.00004 -0.00023 -0.00007 -0.00030 1.93628 A4 1.90954 0.00001 0.00000 0.00003 0.00004 1.90957 A5 1.90954 0.00001 0.00000 0.00003 0.00004 1.90957 A6 1.87448 0.00004 0.00015 0.00017 0.00032 1.87481 A7 2.07702 -0.00000 -0.00002 -0.00004 -0.00007 2.07696 A8 2.10103 0.00005 -0.00007 0.00032 0.00024 2.10127 A9 2.10513 -0.00005 0.00010 -0.00027 -0.00018 2.10495 A10 2.06770 -0.00003 -0.00015 -0.00003 -0.00018 2.06752 A11 2.13824 -0.00000 0.00018 -0.00011 0.00007 2.13831 A12 2.07725 0.00003 -0.00003 0.00014 0.00011 2.07736 A13 2.10329 -0.00001 0.00003 -0.00007 -0.00004 2.10325 A14 2.06500 0.00000 -0.00009 0.00004 -0.00004 2.06496 A15 2.11489 0.00001 0.00006 0.00003 0.00009 2.11498 A16 2.09522 -0.00000 -0.00001 -0.00001 -0.00002 2.09520 A17 2.09339 0.00001 0.00005 0.00005 0.00010 2.09349 A18 2.09457 -0.00001 -0.00004 -0.00004 -0.00008 2.09450 A19 2.09363 0.00000 -0.00003 0.00004 0.00001 2.09364 A20 2.09538 -0.00001 0.00003 -0.00006 -0.00003 2.09535 A21 2.09418 0.00000 -0.00000 0.00002 0.00002 2.09421 A22 2.09426 0.00001 0.00005 0.00000 0.00005 2.09432 A23 2.09629 0.00001 -0.00000 0.00007 0.00007 2.09636 A24 2.09263 -0.00001 -0.00005 -0.00007 -0.00012 2.09251 A25 2.10272 -0.00002 -0.00002 -0.00009 -0.00011 2.10261 A26 2.10054 0.00003 0.00012 0.00013 0.00026 2.10080 A27 2.07993 -0.00001 -0.00011 -0.00004 -0.00015 2.07978 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 -1.04122 -0.00000 0.00005 -0.00006 -0.00001 -1.04123 D4 2.10037 -0.00000 0.00005 -0.00006 -0.00001 2.10036 D5 1.04122 0.00000 -0.00005 0.00006 0.00001 1.04123 D6 -2.10037 0.00000 -0.00005 0.00006 0.00001 -2.10036 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 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-7.526757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3983 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3907 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3903 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.684 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9579 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9579 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4085 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4085 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0047 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.3802 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.6151 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4705 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.512 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0175 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5098 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.3158 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.1744 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0474 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9425 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0101 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9559 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0562 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9879 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9925 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1086 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8989 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4769 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3519 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.1712 -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) -59.6577 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3423 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6577 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3423 -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 0.014932 0.000000 0.058718 2 6 0 0.029153 0.000000 1.574667 3 6 0 1.347142 0.000000 2.289301 4 6 0 1.347223 0.000000 3.688621 5 6 0 2.541805 0.000000 4.392464 6 6 0 3.755430 0.000000 3.707333 7 6 0 3.767803 0.000000 2.316652 8 6 0 2.569870 0.000000 1.610951 9 1 0 2.595014 0.000000 0.528856 10 1 0 4.709813 0.000000 1.781542 11 1 0 4.689187 0.000000 4.257307 12 1 0 2.531140 0.000000 5.475904 13 1 0 0.394358 0.000000 4.202096 14 8 0 -1.013828 0.000000 2.199316 15 1 0 -1.018749 0.000000 -0.280068 16 1 0 0.526902 0.880953 -0.337080 17 1 0 0.526902 -0.880953 -0.337080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516015 0.000000 3 C 2.598131 1.499265 0.000000 4 C 3.866677 2.491206 1.399320 0.000000 5 C 5.016616 3.775367 2.418784 1.386514 0.000000 6 C 5.225295 4.293413 2.794757 2.408279 1.393661 7 C 4.379761 3.811567 2.420815 2.782356 2.410823 8 C 2.989504 2.540976 1.398293 2.410721 2.781655 9 H 2.622566 2.770805 2.157858 3.397219 3.863975 10 H 5.001003 4.685229 3.400790 3.865742 3.393696 11 H 6.283057 5.377031 3.878442 3.390004 2.151631 12 H 5.973040 4.634607 3.399455 2.143838 1.083492 13 H 4.160715 2.652689 2.136957 1.082409 2.155868 14 O 2.374975 1.215729 2.362685 2.791521 4.177610 15 H 1.087783 2.130292 3.492721 4.620424 5.874530 16 H 1.093091 2.163009 2.889074 4.201818 5.215793 17 H 1.093091 2.163009 2.889074 4.201818 5.215793 6 7 8 9 10 6 C 0.000000 7 C 1.390736 0.000000 8 C 2.408395 1.390344 0.000000 9 H 3.383679 2.138142 1.082387 0.000000 10 H 2.149306 1.083386 2.146732 2.457966 0.000000 11 H 1.083685 2.148276 3.390384 4.276319 2.475850 12 H 2.150984 3.392670 3.865147 4.947461 4.288931 13 H 3.397292 3.864587 3.383325 4.282007 4.947952 14 O 5.001993 4.783071 3.631676 3.976705 5.738868 15 H 6.220302 5.445552 4.056370 3.703193 6.088239 16 H 5.249452 4.280399 2.957131 2.408944 4.770889 17 H 5.249452 4.280399 2.957131 2.408944 4.770889 11 12 13 14 15 11 H 0.000000 12 H 2.478336 0.000000 13 H 4.295184 2.487654 0.000000 14 O 6.062978 4.827300 2.448289 0.000000 15 H 7.291660 6.762613 4.699646 2.479390 0.000000 16 H 6.261716 6.211589 4.625772 3.095680 1.779990 17 H 6.261716 6.211589 4.625772 3.095680 1.779990 16 17 16 H 0.000000 17 H 1.761905 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 1.706673 2.170468 0.000000 2 6 0 0.270070 1.686241 0.000000 3 6 0 0.000000 0.211501 0.000000 4 6 0 -1.330129 -0.223071 0.000000 5 6 0 -1.628261 -1.577153 0.000000 6 6 0 -0.600159 -2.518055 0.000000 7 6 0 0.725626 -2.098005 0.000000 8 6 0 1.024482 -0.740160 0.000000 9 1 0 2.060899 -0.428066 0.000000 10 1 0 1.526784 -2.827299 0.000000 11 1 0 -0.833013 -3.576427 0.000000 12 1 0 -2.661460 -1.903427 0.000000 13 1 0 -2.114093 0.523260 0.000000 14 8 0 -0.647554 2.483714 0.000000 15 1 0 1.707752 3.258250 0.000000 16 1 0 2.241876 1.806700 0.880953 17 1 0 2.241876 1.806700 -0.880953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082251 1.2158245 0.9208380 ********************************************************************** 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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.11439 -10.26656 -10.19386 -10.19295 -10.19219 Alpha occ. eigenvalues -- -10.18932 -10.18747 -10.18630 -10.17755 -1.04880 Alpha occ. eigenvalues -- -0.87601 -0.78462 -0.76525 -0.74047 -0.64115 Alpha occ. eigenvalues -- -0.62107 -0.56471 -0.52281 -0.47966 -0.47064 Alpha occ. eigenvalues -- -0.45909 -0.45290 -0.43943 -0.42701 -0.40156 Alpha occ. eigenvalues -- -0.39128 -0.37206 -0.36441 -0.35912 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02778 -0.00475 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04017 0.04353 0.05136 Alpha virt. eigenvalues -- 0.06604 0.06699 0.06855 0.08251 0.08450 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11285 0.11537 0.13298 Alpha virt. eigenvalues -- 0.13331 0.14216 0.14379 0.15082 0.16176 Alpha virt. eigenvalues -- 0.16349 0.16588 0.16861 0.17927 0.18773 Alpha virt. eigenvalues -- 0.19341 0.19609 0.20801 0.21093 0.21201 Alpha virt. eigenvalues -- 0.21969 0.22287 0.23138 0.23639 0.24321 Alpha virt. eigenvalues -- 0.24880 0.25277 0.26257 0.27816 0.28290 Alpha virt. eigenvalues -- 0.29709 0.29901 0.31175 0.32040 0.32895 Alpha virt. eigenvalues -- 0.33224 0.35458 0.37793 0.40822 0.41414 Alpha virt. eigenvalues -- 0.43828 0.45932 0.45991 0.47602 0.49875 Alpha virt. eigenvalues -- 0.50282 0.50924 0.51816 0.52000 0.52694 Alpha virt. eigenvalues -- 0.52960 0.54610 0.54615 0.55390 0.58447 Alpha virt. eigenvalues -- 0.59320 0.59787 0.60089 0.61880 0.61939 Alpha virt. eigenvalues -- 0.63256 0.64138 0.64533 0.66121 0.67928 Alpha virt. eigenvalues -- 0.68768 0.69289 0.70324 0.71212 0.72072 Alpha virt. eigenvalues -- 0.74193 0.74649 0.75616 0.77013 0.78207 Alpha virt. eigenvalues -- 0.78768 0.80192 0.81400 0.82641 0.82816 Alpha virt. eigenvalues -- 0.83438 0.84633 0.85289 0.85789 0.89976 Alpha virt. eigenvalues -- 0.96864 0.98800 0.99919 0.99948 1.03708 Alpha virt. eigenvalues -- 1.04971 1.07927 1.10876 1.11238 1.13942 Alpha virt. eigenvalues -- 1.14065 1.14943 1.16024 1.16639 1.20235 Alpha virt. eigenvalues -- 1.20877 1.23138 1.24890 1.27722 1.29607 Alpha virt. eigenvalues -- 1.29835 1.31018 1.32150 1.32794 1.33051 Alpha virt. eigenvalues -- 1.33699 1.35361 1.40117 1.44343 1.47556 Alpha virt. eigenvalues -- 1.49248 1.49539 1.53390 1.55644 1.56588 Alpha virt. eigenvalues -- 1.60949 1.62798 1.63221 1.66745 1.69049 Alpha virt. eigenvalues -- 1.70828 1.73135 1.77214 1.79003 1.80744 Alpha virt. eigenvalues -- 1.84064 1.92310 1.93463 1.96907 1.97755 Alpha virt. eigenvalues -- 2.01608 2.04693 2.15965 2.17633 2.21973 Alpha virt. eigenvalues -- 2.23343 2.24316 2.32578 2.33413 2.34751 Alpha virt. eigenvalues -- 2.37488 2.40159 2.48572 2.55866 2.59775 Alpha virt. eigenvalues -- 2.61700 2.63693 2.64645 2.64650 2.66126 Alpha virt. eigenvalues -- 2.71560 2.73733 2.75005 2.76133 2.76899 Alpha virt. eigenvalues -- 2.79809 2.82660 2.82941 2.83165 2.86715 Alpha virt. eigenvalues -- 2.92653 2.94810 2.98206 3.04086 3.05412 Alpha virt. eigenvalues -- 3.09357 3.09800 3.11965 3.12099 3.17137 Alpha virt. eigenvalues -- 3.19385 3.19815 3.26250 3.27480 3.28042 Alpha virt. eigenvalues -- 3.28635 3.30119 3.32451 3.35390 3.35636 Alpha virt. eigenvalues -- 3.36568 3.38657 3.42571 3.44227 3.46255 Alpha virt. eigenvalues -- 3.46469 3.48052 3.53682 3.54343 3.55777 Alpha virt. eigenvalues -- 3.56660 3.59025 3.60508 3.61203 3.63203 Alpha virt. eigenvalues -- 3.64470 3.66374 3.68693 3.72016 3.74431 Alpha virt. eigenvalues -- 3.75153 3.76719 3.80838 3.86186 3.87870 Alpha virt. eigenvalues -- 3.90874 3.92101 3.93680 3.96605 4.03515 Alpha virt. eigenvalues -- 4.07667 4.09938 4.15475 4.19271 4.29715 Alpha virt. eigenvalues -- 4.38407 4.53070 4.58255 4.65865 4.82069 Alpha virt. eigenvalues -- 4.91338 5.07871 5.29067 5.39801 6.05096 Alpha virt. eigenvalues -- 6.81612 6.87434 7.05246 7.24786 7.29680 Alpha virt. eigenvalues -- 23.66327 23.93230 23.98722 24.00572 24.07838 Alpha virt. eigenvalues -- 24.11516 24.15853 24.18482 50.04865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573746 -0.088577 -0.036812 -0.112692 0.002335 -0.011379 2 C -0.088577 5.628471 -0.519245 -0.131630 0.047344 0.002718 3 C -0.036812 -0.519245 6.278553 0.151263 0.005882 -0.392917 4 C -0.112692 -0.131630 0.151263 6.061973 0.092198 0.147669 5 C 0.002335 0.047344 0.005882 0.092198 5.520280 0.263133 6 C -0.011379 0.002718 -0.392917 0.147669 0.263133 5.157993 7 C -0.001382 0.058362 0.135463 -0.211167 0.222985 0.219951 8 C -0.012887 0.470591 -0.314065 -0.618433 -0.319951 0.344702 9 H -0.016588 0.021002 -0.097267 0.018841 -0.002035 0.024657 10 H 0.001803 -0.000910 0.029869 -0.002743 0.019182 -0.071254 11 H 0.000158 0.000477 -0.000315 0.024054 -0.074536 0.428946 12 H -0.000062 0.001713 0.022248 -0.072487 0.444641 -0.074471 13 H 0.005502 -0.004467 -0.076587 0.468988 -0.085320 0.029370 14 O -0.010010 0.282850 -0.087351 0.091826 0.049290 -0.006439 15 H 0.437567 -0.047387 -0.004609 -0.000798 0.001576 -0.000404 16 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 17 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 7 8 9 10 11 12 1 C -0.001382 -0.012887 -0.016588 0.001803 0.000158 -0.000062 2 C 0.058362 0.470591 0.021002 -0.000910 0.000477 0.001713 3 C 0.135463 -0.314065 -0.097267 0.029869 -0.000315 0.022248 4 C -0.211167 -0.618433 0.018841 -0.002743 0.024054 -0.072487 5 C 0.222985 -0.319951 -0.002035 0.019182 -0.074536 0.444641 6 C 0.219951 0.344702 0.024657 -0.071254 0.428946 -0.074471 7 C 5.533022 -0.033875 -0.022189 0.411000 -0.070344 0.025790 8 C -0.033875 7.028088 0.399558 -0.049223 0.028333 -0.010230 9 H -0.022189 0.399558 0.586234 -0.005948 -0.000414 0.000116 10 H 0.411000 -0.049223 -0.005948 0.586261 -0.005604 -0.000393 11 H -0.070344 0.028333 -0.000414 -0.005604 0.584891 -0.005642 12 H 0.025790 -0.010230 0.000116 -0.000393 -0.005642 0.583619 13 H -0.008752 0.009966 -0.000378 0.000092 -0.000338 -0.005446 14 O 0.001898 -0.150730 0.000350 0.000022 0.000006 0.000202 15 H 0.000010 -0.006032 0.000130 -0.000001 -0.000000 -0.000000 16 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 17 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 13 14 15 16 17 1 C 0.005502 -0.010010 0.437567 0.390730 0.390730 2 C -0.004467 0.282850 -0.047387 -0.031870 -0.031870 3 C -0.076587 -0.087351 -0.004609 -0.002254 -0.002254 4 C 0.468988 0.091826 -0.000798 0.006428 0.006428 5 C -0.085320 0.049290 0.001576 -0.000048 -0.000048 6 C 0.029370 -0.006439 -0.000404 0.000264 0.000264 7 C -0.008752 0.001898 0.000010 0.008400 0.008400 8 C 0.009966 -0.150730 -0.006032 -0.006547 -0.006547 9 H -0.000378 0.000350 0.000130 -0.000844 -0.000844 10 H 0.000092 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000338 0.000006 -0.000000 0.000000 0.000000 12 H -0.005446 0.000202 -0.000000 -0.000000 -0.000000 13 H 0.531584 0.008069 -0.000023 0.000005 0.000005 14 O 0.008069 8.273430 0.004153 0.002324 0.002324 15 H -0.000023 0.004153 0.507771 -0.021573 -0.021573 16 H 0.000005 0.002324 -0.021573 0.550355 -0.034439 17 H 0.000005 0.002324 -0.021573 -0.034439 0.550355 Mulliken charges: 1 1 C -0.512181 2 C 0.342427 3 C 0.910400 4 C 0.080282 5 C -0.186908 6 C -0.062802 7 C -0.277571 8 C -0.752718 9 H 0.095620 10 H 0.087856 11 H 0.090329 12 H 0.090403 13 H 0.127730 14 O -0.462215 15 H 0.151197 16 H 0.139075 17 H 0.139075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082835 2 C 0.342427 3 C 0.910400 4 C 0.208012 5 C -0.096504 6 C 0.027527 7 C -0.189715 8 C -0.657098 14 O -0.462215 Electronic spatial extent (au): = 1234.7363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8866 Y= -2.5894 Z= 0.0000 Tot= 3.2038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8184 YY= -55.3221 ZZ= -55.7927 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1593 YY= -2.3444 ZZ= -2.8149 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5981 YYY= -27.1247 ZZZ= 0.0000 XYY= 11.4287 XXY= -1.6704 XXZ= -0.0000 XZZ= 1.7413 YZZ= 9.4139 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.4105 YYYY= -1105.1943 ZZZZ= -70.2981 XXXY= -96.5435 XXXZ= -0.0000 YYYX= -61.7316 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -255.2911 XXZZ= -98.8049 YYZZ= -208.4174 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -34.9571 N-N= 4.016611136472D+02 E-N=-1.699344889830D+03 KE= 3.834017321975D+02 Symmetry A' KE= 3.712614684686D+02 Symmetry A" KE= 1.214026372892D+01 B after Tr= -0.005775 -0.000000 -0.004869 Rot= 1.000000 0.000000 0.000941 0.000000 Ang= 0.11 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=1.51601535 B2=1.49926489 B3=1.39931998 B4=1.38651391 B5=1.39366102 B6=1.3907358 B7=1.39829254 B8=1.08238733 B9=1.0833858 B10=1.08368522 B11=1.08349248 B12=1.0824088 B13=1.21572943 B14=1.08778316 B15=1.09309068 B16=1.09309068 A1=119.00473708 A2=118.47054814 A3=120.50975959 A4=120.04739248 A5=119.95592215 A6=119.01749284 A7=120.35189562 A8=119.89892005 A9=120.05615883 A10=120.01014447 A11=121.17440827 A12=120.38019377 A13=108.68396124 A14=110.95787397 A15=110.95787397 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=-59.65768229 D14=59.65768229 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O1\BESSELMAN\20-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O acet ophenone\\0,1\C,0.0149316486,0.,0.0587183855\C,0.0291534828,0.,1.57466 70302\C,1.3471420231,0.,2.2893007983\C,1.3472229652,0.,3.6886207765\C, 2.5418046151,0.,4.3924641654\C,3.7554297424,0.,3.7073327207\C,3.767802 9424,0.,2.3166519647\C,2.5698699753,0.,1.6109510409\H,2.595013604,0.,0 .5288557906\H,4.7098127014,0.,1.7815422455\H,4.6891868124,0.,4.2573067 21\H,2.5311395931,0.,5.4759041602\H,0.3943580618,0.,4.2020964709\O,-1. 0138283903,0.,2.1993164189\H,-1.0187489893,0.,-0.2800684694\H,0.526901 5525,0.8809526652,-0.3370801099\H,0.5269015525,-0.8809526652,-0.337080 1099\\Version=ES64L-G16RevC.01\State=1-A'\HF=-385.0117513\RMSD=5.130e- 09\RMSF=3.873e-05\Dipole=1.1988629,0.,-0.3892159\Quadrupole=-3.6956914 ,-2.0928368,5.7885283,0.,1.7588818,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ The archive entry for this job was punched. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 17 minutes 12.3 seconds. Elapsed time: 0 days 0 hours 17 minutes 15.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 20 12:16:21 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.chk" ------------------ C8H8O acetophenone ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0149316486,0.,0.0587183855 C,0,0.0291534828,0.,1.5746670302 C,0,1.3471420231,0.,2.2893007983 C,0,1.3472229652,0.,3.6886207765 C,0,2.5418046151,0.,4.3924641654 C,0,3.7554297424,0.,3.7073327207 C,0,3.7678029424,0.,2.3166519647 C,0,2.5698699753,0.,1.6109510409 H,0,2.595013604,0.,0.5288557906 H,0,4.7098127014,0.,1.7815422455 H,0,4.6891868124,0.,4.257306721 H,0,2.5311395931,0.,5.4759041602 H,0,0.3943580618,0.,4.2020964709 O,0,-1.0138283903,0.,2.1993164189 H,0,-1.0187489893,0.,-0.2800684694 H,0,0.5269015525,0.8809526652,-0.3370801099 H,0,0.5269015525,-0.8809526652,-0.3370801099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4993 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3993 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3983 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3865 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3937 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3903 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.684 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9579 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9579 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.4085 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.4085 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0047 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.3802 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.6151 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4705 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.512 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0175 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5098 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.3158 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.1744 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0474 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9425 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0101 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9559 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0562 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9879 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9925 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1086 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8989 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4769 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3519 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.1712 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) -59.6577 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3423 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6577 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3423 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 0.014932 0.000000 0.058718 2 6 0 0.029153 0.000000 1.574667 3 6 0 1.347142 0.000000 2.289301 4 6 0 1.347223 0.000000 3.688621 5 6 0 2.541805 0.000000 4.392464 6 6 0 3.755430 0.000000 3.707333 7 6 0 3.767803 0.000000 2.316652 8 6 0 2.569870 0.000000 1.610951 9 1 0 2.595014 0.000000 0.528856 10 1 0 4.709813 0.000000 1.781542 11 1 0 4.689187 0.000000 4.257307 12 1 0 2.531140 0.000000 5.475904 13 1 0 0.394358 0.000000 4.202096 14 8 0 -1.013828 0.000000 2.199316 15 1 0 -1.018749 0.000000 -0.280068 16 1 0 0.526902 0.880953 -0.337080 17 1 0 0.526902 -0.880953 -0.337080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516015 0.000000 3 C 2.598131 1.499265 0.000000 4 C 3.866677 2.491206 1.399320 0.000000 5 C 5.016616 3.775367 2.418784 1.386514 0.000000 6 C 5.225295 4.293413 2.794757 2.408279 1.393661 7 C 4.379761 3.811567 2.420815 2.782356 2.410823 8 C 2.989504 2.540976 1.398293 2.410721 2.781655 9 H 2.622566 2.770805 2.157858 3.397219 3.863975 10 H 5.001003 4.685229 3.400790 3.865742 3.393696 11 H 6.283057 5.377031 3.878442 3.390004 2.151631 12 H 5.973040 4.634607 3.399455 2.143838 1.083492 13 H 4.160715 2.652689 2.136957 1.082409 2.155868 14 O 2.374975 1.215729 2.362685 2.791521 4.177610 15 H 1.087783 2.130292 3.492721 4.620424 5.874530 16 H 1.093091 2.163009 2.889074 4.201818 5.215793 17 H 1.093091 2.163009 2.889074 4.201818 5.215793 6 7 8 9 10 6 C 0.000000 7 C 1.390736 0.000000 8 C 2.408395 1.390344 0.000000 9 H 3.383679 2.138142 1.082387 0.000000 10 H 2.149306 1.083386 2.146732 2.457966 0.000000 11 H 1.083685 2.148276 3.390384 4.276319 2.475850 12 H 2.150984 3.392670 3.865147 4.947461 4.288931 13 H 3.397292 3.864587 3.383325 4.282007 4.947952 14 O 5.001993 4.783071 3.631676 3.976705 5.738868 15 H 6.220302 5.445552 4.056370 3.703193 6.088239 16 H 5.249452 4.280399 2.957131 2.408944 4.770889 17 H 5.249452 4.280399 2.957131 2.408944 4.770889 11 12 13 14 15 11 H 0.000000 12 H 2.478336 0.000000 13 H 4.295184 2.487654 0.000000 14 O 6.062978 4.827300 2.448289 0.000000 15 H 7.291660 6.762613 4.699646 2.479390 0.000000 16 H 6.261716 6.211589 4.625772 3.095680 1.779990 17 H 6.261716 6.211589 4.625772 3.095680 1.779990 16 17 16 H 0.000000 17 H 1.761905 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 1.706673 2.170468 0.000000 2 6 0 0.270070 1.686241 0.000000 3 6 0 0.000000 0.211501 0.000000 4 6 0 -1.330129 -0.223071 -0.000000 5 6 0 -1.628261 -1.577153 -0.000000 6 6 0 -0.600159 -2.518055 -0.000000 7 6 0 0.725626 -2.098005 0.000000 8 6 0 1.024482 -0.740160 0.000000 9 1 0 2.060899 -0.428066 0.000000 10 1 0 1.526784 -2.827299 0.000000 11 1 0 -0.833013 -3.576427 -0.000000 12 1 0 -2.661460 -1.903427 -0.000000 13 1 0 -2.114093 0.523260 -0.000000 14 8 0 -0.647554 2.483714 0.000000 15 1 0 1.707752 3.258250 0.000000 16 1 0 2.241876 1.806700 0.880953 17 1 0 2.241876 1.806700 -0.880953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082251 1.2158245 0.9208380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6611136472 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. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122939/Gau-1392715.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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011751256 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 291 NBasis= 291 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 291 NOA= 32 NOB= 32 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.19794659D+03 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. 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 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 1.63D-14 1.96D-09 XBig12= 1.59D+02 6.69D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.96D-09 XBig12= 3.93D+01 1.00D+00. 51 vectors produced by pass 2 Test12= 1.63D-14 1.96D-09 XBig12= 4.51D-01 1.03D-01. 51 vectors produced by pass 3 Test12= 1.63D-14 1.96D-09 XBig12= 1.44D-03 5.04D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.96D-09 XBig12= 3.12D-06 2.24D-04. 44 vectors produced by pass 5 Test12= 1.63D-14 1.96D-09 XBig12= 4.35D-09 9.22D-06. 16 vectors produced by pass 6 Test12= 1.63D-14 1.96D-09 XBig12= 5.75D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 1.63D-14 1.96D-09 XBig12= 8.20D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 51 vectors. Isotropic polarizability for W= 0.000000 96.34 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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.11439 -10.26656 -10.19386 -10.19295 -10.19219 Alpha occ. eigenvalues -- -10.18932 -10.18747 -10.18630 -10.17755 -1.04880 Alpha occ. eigenvalues -- -0.87601 -0.78462 -0.76525 -0.74047 -0.64115 Alpha occ. eigenvalues -- -0.62107 -0.56471 -0.52281 -0.47966 -0.47064 Alpha occ. eigenvalues -- -0.45909 -0.45290 -0.43943 -0.42701 -0.40156 Alpha occ. eigenvalues -- -0.39128 -0.37206 -0.36441 -0.35912 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02778 -0.00475 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04017 0.04353 0.05136 Alpha virt. eigenvalues -- 0.06604 0.06699 0.06855 0.08251 0.08450 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11285 0.11537 0.13298 Alpha virt. eigenvalues -- 0.13331 0.14216 0.14379 0.15082 0.16176 Alpha virt. eigenvalues -- 0.16349 0.16588 0.16861 0.17927 0.18773 Alpha virt. eigenvalues -- 0.19341 0.19609 0.20801 0.21093 0.21201 Alpha virt. eigenvalues -- 0.21969 0.22287 0.23138 0.23639 0.24321 Alpha virt. eigenvalues -- 0.24880 0.25277 0.26257 0.27816 0.28290 Alpha virt. eigenvalues -- 0.29709 0.29901 0.31175 0.32040 0.32895 Alpha virt. eigenvalues -- 0.33224 0.35458 0.37793 0.40822 0.41414 Alpha virt. eigenvalues -- 0.43828 0.45932 0.45991 0.47602 0.49875 Alpha virt. eigenvalues -- 0.50282 0.50924 0.51816 0.52000 0.52694 Alpha virt. eigenvalues -- 0.52960 0.54610 0.54615 0.55390 0.58447 Alpha virt. eigenvalues -- 0.59320 0.59787 0.60089 0.61880 0.61939 Alpha virt. eigenvalues -- 0.63256 0.64138 0.64533 0.66121 0.67928 Alpha virt. eigenvalues -- 0.68768 0.69289 0.70324 0.71212 0.72072 Alpha virt. eigenvalues -- 0.74193 0.74649 0.75616 0.77013 0.78207 Alpha virt. eigenvalues -- 0.78768 0.80192 0.81400 0.82641 0.82816 Alpha virt. eigenvalues -- 0.83438 0.84633 0.85289 0.85789 0.89976 Alpha virt. eigenvalues -- 0.96864 0.98800 0.99919 0.99948 1.03708 Alpha virt. eigenvalues -- 1.04971 1.07927 1.10876 1.11238 1.13942 Alpha virt. eigenvalues -- 1.14065 1.14943 1.16024 1.16639 1.20235 Alpha virt. eigenvalues -- 1.20877 1.23138 1.24890 1.27722 1.29607 Alpha virt. eigenvalues -- 1.29835 1.31018 1.32150 1.32794 1.33051 Alpha virt. eigenvalues -- 1.33699 1.35361 1.40117 1.44343 1.47556 Alpha virt. eigenvalues -- 1.49248 1.49539 1.53390 1.55644 1.56588 Alpha virt. eigenvalues -- 1.60949 1.62798 1.63221 1.66745 1.69049 Alpha virt. eigenvalues -- 1.70828 1.73135 1.77214 1.79003 1.80744 Alpha virt. eigenvalues -- 1.84064 1.92310 1.93463 1.96907 1.97755 Alpha virt. eigenvalues -- 2.01608 2.04693 2.15965 2.17633 2.21973 Alpha virt. eigenvalues -- 2.23343 2.24316 2.32578 2.33413 2.34751 Alpha virt. eigenvalues -- 2.37488 2.40159 2.48572 2.55866 2.59775 Alpha virt. eigenvalues -- 2.61700 2.63693 2.64645 2.64650 2.66126 Alpha virt. eigenvalues -- 2.71560 2.73733 2.75005 2.76133 2.76899 Alpha virt. eigenvalues -- 2.79809 2.82660 2.82941 2.83165 2.86715 Alpha virt. eigenvalues -- 2.92653 2.94810 2.98206 3.04086 3.05412 Alpha virt. eigenvalues -- 3.09357 3.09800 3.11965 3.12099 3.17137 Alpha virt. eigenvalues -- 3.19385 3.19815 3.26250 3.27480 3.28042 Alpha virt. eigenvalues -- 3.28635 3.30119 3.32451 3.35390 3.35636 Alpha virt. eigenvalues -- 3.36568 3.38657 3.42571 3.44227 3.46255 Alpha virt. eigenvalues -- 3.46469 3.48052 3.53682 3.54343 3.55777 Alpha virt. eigenvalues -- 3.56660 3.59025 3.60508 3.61203 3.63203 Alpha virt. eigenvalues -- 3.64470 3.66374 3.68693 3.72016 3.74431 Alpha virt. eigenvalues -- 3.75153 3.76719 3.80838 3.86186 3.87870 Alpha virt. eigenvalues -- 3.90874 3.92101 3.93680 3.96605 4.03515 Alpha virt. eigenvalues -- 4.07667 4.09938 4.15475 4.19271 4.29715 Alpha virt. eigenvalues -- 4.38407 4.53070 4.58255 4.65865 4.82069 Alpha virt. eigenvalues -- 4.91338 5.07871 5.29067 5.39801 6.05096 Alpha virt. eigenvalues -- 6.81612 6.87434 7.05246 7.24786 7.29680 Alpha virt. eigenvalues -- 23.66327 23.93230 23.98722 24.00572 24.07838 Alpha virt. eigenvalues -- 24.11516 24.15853 24.18482 50.04865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573746 -0.088577 -0.036812 -0.112692 0.002335 -0.011379 2 C -0.088577 5.628471 -0.519245 -0.131630 0.047344 0.002718 3 C -0.036812 -0.519245 6.278553 0.151263 0.005881 -0.392917 4 C -0.112692 -0.131630 0.151263 6.061973 0.092198 0.147669 5 C 0.002335 0.047344 0.005881 0.092198 5.520280 0.263133 6 C -0.011379 0.002718 -0.392917 0.147669 0.263133 5.157993 7 C -0.001382 0.058362 0.135463 -0.211167 0.222985 0.219951 8 C -0.012887 0.470591 -0.314065 -0.618433 -0.319951 0.344702 9 H -0.016588 0.021002 -0.097267 0.018841 -0.002035 0.024657 10 H 0.001803 -0.000910 0.029869 -0.002743 0.019182 -0.071254 11 H 0.000158 0.000477 -0.000315 0.024054 -0.074536 0.428946 12 H -0.000062 0.001713 0.022248 -0.072487 0.444641 -0.074471 13 H 0.005502 -0.004467 -0.076587 0.468988 -0.085320 0.029370 14 O -0.010010 0.282850 -0.087351 0.091826 0.049290 -0.006439 15 H 0.437567 -0.047387 -0.004609 -0.000798 0.001576 -0.000404 16 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 17 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 7 8 9 10 11 12 1 C -0.001382 -0.012887 -0.016588 0.001803 0.000158 -0.000062 2 C 0.058362 0.470591 0.021002 -0.000910 0.000477 0.001713 3 C 0.135463 -0.314065 -0.097267 0.029869 -0.000315 0.022248 4 C -0.211167 -0.618433 0.018841 -0.002743 0.024054 -0.072487 5 C 0.222985 -0.319951 -0.002035 0.019182 -0.074536 0.444641 6 C 0.219951 0.344702 0.024657 -0.071254 0.428946 -0.074471 7 C 5.533021 -0.033875 -0.022189 0.411000 -0.070344 0.025790 8 C -0.033875 7.028089 0.399558 -0.049223 0.028333 -0.010230 9 H -0.022189 0.399558 0.586234 -0.005948 -0.000414 0.000116 10 H 0.411000 -0.049223 -0.005948 0.586261 -0.005604 -0.000393 11 H -0.070344 0.028333 -0.000414 -0.005604 0.584891 -0.005642 12 H 0.025790 -0.010230 0.000116 -0.000393 -0.005642 0.583619 13 H -0.008752 0.009966 -0.000378 0.000092 -0.000338 -0.005446 14 O 0.001898 -0.150730 0.000350 0.000022 0.000006 0.000202 15 H 0.000010 -0.006032 0.000130 -0.000001 -0.000000 -0.000000 16 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 17 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 13 14 15 16 17 1 C 0.005502 -0.010010 0.437567 0.390730 0.390730 2 C -0.004467 0.282850 -0.047387 -0.031870 -0.031870 3 C -0.076587 -0.087351 -0.004609 -0.002254 -0.002254 4 C 0.468988 0.091826 -0.000798 0.006428 0.006428 5 C -0.085320 0.049290 0.001576 -0.000048 -0.000048 6 C 0.029370 -0.006439 -0.000404 0.000264 0.000264 7 C -0.008752 0.001898 0.000010 0.008400 0.008400 8 C 0.009966 -0.150730 -0.006032 -0.006547 -0.006547 9 H -0.000378 0.000350 0.000130 -0.000844 -0.000844 10 H 0.000092 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000338 0.000006 -0.000000 0.000000 0.000000 12 H -0.005446 0.000202 -0.000000 -0.000000 -0.000000 13 H 0.531584 0.008069 -0.000023 0.000005 0.000005 14 O 0.008069 8.273430 0.004153 0.002324 0.002324 15 H -0.000023 0.004153 0.507771 -0.021573 -0.021573 16 H 0.000005 0.002324 -0.021573 0.550355 -0.034439 17 H 0.000005 0.002324 -0.021573 -0.034439 0.550355 Mulliken charges: 1 1 C -0.512181 2 C 0.342427 3 C 0.910400 4 C 0.080281 5 C -0.186908 6 C -0.062802 7 C -0.277571 8 C -0.752718 9 H 0.095620 10 H 0.087856 11 H 0.090329 12 H 0.090403 13 H 0.127730 14 O -0.462215 15 H 0.151196 16 H 0.139075 17 H 0.139075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082835 2 C 0.342427 3 C 0.910400 4 C 0.208012 5 C -0.096504 6 C 0.027527 7 C -0.189715 8 C -0.657098 14 O -0.462215 APT charges: 1 1 C -0.118067 2 C 1.001012 3 C -0.279814 4 C -0.007822 5 C -0.060801 6 C 0.012666 7 C -0.077378 8 C 0.004035 9 H 0.047184 10 H 0.032214 11 H 0.036669 12 H 0.031992 13 H 0.081115 14 O -0.754548 15 H 0.019378 16 H 0.016082 17 H 0.016082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066525 2 C 1.001012 3 C -0.279814 4 C 0.073293 5 C -0.028808 6 C 0.049335 7 C -0.045163 8 C 0.051219 14 O -0.754548 Electronic spatial extent (au): = 1234.7363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8866 Y= -2.5894 Z= -0.0000 Tot= 3.2038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8184 YY= -55.3221 ZZ= -55.7927 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1593 YY= -2.3444 ZZ= -2.8149 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5981 YYY= -27.1247 ZZZ= -0.0000 XYY= 11.4287 XXY= -1.6704 XXZ= -0.0000 XZZ= 1.7413 YZZ= 9.4139 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.4106 YYYY= -1105.1945 ZZZZ= -70.2982 XXXY= -96.5435 XXXZ= -0.0000 YYYX= -61.7317 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2911 XXZZ= -98.8050 YYZZ= -208.4175 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -34.9571 N-N= 4.016611136472D+02 E-N=-1.699344883867D+03 KE= 3.834017304455D+02 Symmetry A' KE= 3.712614671136D+02 Symmetry A" KE= 1.214026333184D+01 Exact polarizability: 104.398 5.562 127.146 0.000 -0.000 57.462 Approx polarizability: 171.437 -5.445 194.598 0.000 -0.000 90.147 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 --- -0.0007 0.0005 0.0009 4.1844 4.7316 6.1735 Low frequencies --- 54.2198 149.9541 152.4692 Diagonal vibrational polarizability: 3.2940930 10.0335054 40.0492680 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 -- 54.2138 149.9540 152.4692 Red. masses -- 4.0693 1.1595 2.9858 Frc consts -- 0.0070 0.0154 0.0409 IR Inten -- 3.8274 0.0336 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.29 -0.00 -0.00 0.03 -0.00 -0.00 -0.09 2 6 -0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.04 3 6 0.00 0.00 0.01 -0.00 0.00 -0.06 -0.00 0.00 0.21 4 6 0.00 0.00 -0.14 -0.00 -0.00 -0.06 -0.00 -0.00 0.17 5 6 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 -0.00 -0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.18 7 6 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 -0.03 8 6 0.00 0.00 0.15 -0.00 0.00 -0.04 -0.00 0.00 0.18 9 1 0.00 -0.00 0.27 -0.00 0.00 -0.06 -0.00 0.00 0.24 10 1 0.00 -0.00 0.28 0.00 0.00 0.06 0.00 0.00 -0.11 11 1 -0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.39 12 1 0.00 0.00 -0.30 0.00 -0.00 0.02 0.00 -0.00 -0.12 13 1 0.00 0.00 -0.24 -0.00 -0.00 -0.08 -0.00 -0.00 0.21 14 8 -0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 -0.15 15 1 0.00 -0.00 -0.37 0.00 -0.00 0.57 0.00 -0.00 0.21 16 1 0.16 0.08 -0.35 0.19 -0.45 -0.28 0.24 -0.27 -0.35 17 1 -0.16 -0.08 -0.35 -0.19 0.45 -0.28 -0.24 0.27 -0.35 4 5 6 A' A' A" Frequencies -- 217.9731 365.0631 411.8849 Red. masses -- 3.8963 4.5480 2.8579 Frc consts -- 0.1091 0.3571 0.2857 IR Inten -- 5.3000 0.6886 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.27 -0.00 0.05 0.29 -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 -0.05 -0.14 0.00 -0.00 0.00 0.22 5 6 -0.02 0.12 -0.00 -0.02 -0.18 -0.00 -0.00 0.00 -0.18 6 6 -0.12 0.02 0.00 -0.03 -0.20 0.00 0.00 0.00 -0.03 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 -0.07 -0.00 -0.00 0.00 -0.18 9 1 0.13 -0.24 0.00 -0.10 -0.07 -0.00 -0.00 0.00 -0.43 10 1 -0.16 -0.21 0.00 -0.00 -0.04 0.00 0.00 0.00 0.47 11 1 -0.22 0.04 0.00 0.00 -0.20 0.00 0.00 0.00 -0.07 12 1 -0.06 0.24 -0.00 -0.02 -0.17 -0.00 -0.00 -0.00 -0.40 13 1 0.22 0.16 -0.00 -0.14 -0.22 -0.00 -0.00 0.00 0.50 14 8 -0.10 -0.18 -0.00 0.17 0.20 -0.00 -0.00 -0.00 0.01 15 1 -0.29 0.27 0.00 -0.23 0.29 0.00 -0.00 -0.00 0.05 16 1 0.02 0.37 -0.00 0.14 0.43 0.00 -0.05 -0.03 0.03 17 1 0.02 0.37 0.00 0.14 0.43 -0.00 0.05 0.03 0.03 7 8 9 A" A' A' Frequencies -- 428.9484 465.2012 596.5662 Red. masses -- 3.2948 4.5068 4.3487 Frc consts -- 0.3572 0.5746 0.9118 IR Inten -- 0.3402 0.7925 24.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.11 -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 0.19 -0.01 0.00 0.04 -0.04 0.00 5 6 0.00 0.00 -0.16 0.08 0.00 0.00 0.03 -0.07 -0.00 6 6 -0.00 -0.00 0.21 -0.05 -0.11 -0.00 -0.03 -0.13 0.00 7 6 -0.00 -0.00 -0.09 -0.04 -0.14 0.00 -0.10 0.05 -0.00 8 6 0.00 -0.00 -0.13 0.08 -0.13 0.00 -0.11 0.07 0.00 9 1 0.00 -0.00 -0.39 0.13 -0.31 0.00 -0.08 -0.04 -0.00 10 1 -0.00 -0.00 -0.24 -0.06 -0.17 0.00 -0.01 0.15 -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 -0.22 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 -0.22 -0.15 0.00 15 1 0.00 -0.00 -0.21 0.33 -0.10 -0.00 0.72 0.05 0.00 16 1 0.20 0.13 -0.09 -0.25 -0.34 -0.01 0.18 -0.16 -0.01 17 1 -0.20 -0.13 -0.09 -0.25 -0.34 0.01 0.18 -0.16 0.01 10 11 12 A" A' A" Frequencies -- 602.0380 634.1178 702.6841 Red. masses -- 2.3865 6.4095 1.8091 Frc consts -- 0.5096 1.5185 0.5263 IR Inten -- 12.4836 0.9569 39.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.26 -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 -0.11 4 6 0.00 -0.00 -0.05 0.16 -0.28 0.00 0.00 0.00 0.09 5 6 0.00 -0.00 0.07 -0.29 -0.19 -0.00 0.00 0.00 -0.14 6 6 -0.00 -0.00 -0.10 -0.14 0.05 -0.00 0.00 -0.00 0.07 7 6 -0.00 0.00 0.08 -0.17 0.30 -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 0.08 9 1 -0.00 -0.00 0.12 0.32 0.01 -0.00 -0.00 0.00 0.53 10 1 -0.00 0.00 0.34 -0.29 0.16 0.00 0.00 0.00 0.18 11 1 0.00 -0.00 -0.06 0.27 -0.04 0.00 0.00 -0.00 0.59 12 1 0.00 0.00 0.33 -0.34 -0.04 0.00 0.00 0.00 0.15 13 1 -0.00 -0.00 0.16 0.28 -0.14 0.00 -0.00 -0.00 0.49 14 8 -0.00 -0.00 -0.08 0.04 0.03 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.29 -0.06 -0.01 -0.00 0.00 0.00 -0.01 16 1 0.44 0.20 -0.16 -0.00 0.01 0.00 0.03 0.01 -0.01 17 1 -0.44 -0.20 -0.16 -0.00 0.01 -0.00 -0.03 -0.01 -0.01 13 14 15 A' A" A" Frequencies -- 741.8874 773.4054 860.3668 Red. masses -- 5.1363 1.7114 1.2489 Frc consts -- 1.6656 0.6031 0.5447 IR Inten -- 0.5484 35.3695 0.2255 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 0.06 -0.11 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 3 6 0.04 0.17 -0.00 0.00 0.00 0.18 0.00 -0.00 0.01 4 6 0.20 0.03 0.00 0.00 0.00 -0.08 -0.00 0.00 -0.07 5 6 0.23 0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.08 6 6 -0.05 -0.22 0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.02 7 6 -0.20 0.14 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 8 6 -0.18 0.13 0.00 -0.00 0.00 -0.10 0.00 -0.00 0.08 9 1 -0.14 -0.04 -0.00 -0.00 -0.00 0.14 -0.00 0.00 -0.52 10 1 0.01 0.38 -0.00 -0.00 0.00 0.60 0.00 -0.00 -0.45 11 1 -0.04 -0.22 -0.00 -0.00 -0.00 0.46 -0.00 -0.00 0.10 12 1 0.14 0.33 -0.00 0.00 0.00 0.51 0.00 -0.00 0.56 13 1 0.08 -0.11 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.43 14 8 0.12 -0.08 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 15 1 -0.48 -0.09 -0.00 -0.00 -0.00 0.10 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 -- 945.0779 956.6655 990.7940 Red. masses -- 1.3662 2.2068 1.3643 Frc consts -- 0.7189 1.1900 0.7891 IR Inten -- 2.2178 36.3613 0.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.18 -0.09 -0.00 -0.00 0.00 -0.01 2 6 -0.00 -0.00 0.02 -0.16 -0.10 0.00 0.00 0.00 0.01 3 6 -0.00 -0.00 0.05 -0.03 -0.04 -0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.07 0.06 -0.01 0.00 -0.00 0.00 -0.09 5 6 0.00 0.00 -0.03 0.07 0.04 0.00 -0.00 -0.00 0.04 6 6 -0.00 -0.00 0.10 -0.03 -0.01 -0.00 0.00 -0.00 0.07 7 6 -0.00 0.00 0.04 -0.02 0.01 -0.00 0.00 -0.00 -0.11 8 6 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.61 -0.00 0.06 -0.00 0.00 -0.00 -0.42 10 1 -0.00 0.00 -0.23 -0.03 0.01 0.00 0.00 -0.00 0.62 11 1 -0.00 0.00 -0.54 -0.10 0.01 0.00 0.00 -0.00 -0.40 12 1 0.00 0.00 0.14 0.04 0.15 -0.00 -0.00 -0.00 -0.17 13 1 0.00 -0.00 0.44 0.07 -0.01 -0.00 -0.00 0.00 0.46 14 8 -0.00 0.00 -0.00 -0.08 0.08 -0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.07 -0.46 -0.08 0.00 0.00 0.00 0.01 16 1 -0.12 -0.04 0.03 0.41 0.39 0.05 -0.03 -0.01 0.01 17 1 0.12 0.04 0.03 0.41 0.39 -0.05 0.03 0.01 0.01 19 20 21 A" A' A' Frequencies -- 1008.6108 1020.2293 1045.5770 Red. masses -- 1.3207 6.1954 2.4308 Frc consts -- 0.7916 3.7994 1.5657 IR Inten -- 0.2675 0.8044 6.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.00 0.03 0.00 0.00 0.04 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 -0.01 -0.03 0.00 -0.02 -0.05 0.00 4 6 0.00 -0.00 0.08 0.29 -0.26 -0.00 -0.09 -0.02 -0.00 5 6 0.00 0.00 -0.11 -0.00 -0.01 0.00 0.22 -0.01 0.00 6 6 -0.00 0.00 0.08 0.08 0.39 -0.00 0.02 0.11 0.00 7 6 -0.00 0.00 -0.04 0.01 -0.01 0.00 -0.19 0.08 0.00 8 6 -0.00 -0.00 0.00 -0.37 -0.12 -0.00 0.08 -0.05 -0.00 9 1 -0.00 0.00 -0.07 -0.41 -0.06 0.00 0.17 -0.35 0.00 10 1 -0.00 0.00 0.26 -0.03 -0.02 -0.00 -0.45 -0.18 -0.00 11 1 -0.00 0.00 -0.46 0.08 0.41 0.00 0.00 0.13 0.00 12 1 0.00 0.00 0.63 0.02 -0.03 -0.00 0.34 -0.34 -0.00 13 1 0.00 -0.00 -0.52 0.31 -0.27 0.00 -0.34 -0.29 0.00 14 8 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 15 1 -0.00 -0.00 -0.05 0.08 0.03 -0.00 0.15 0.04 -0.00 16 1 0.09 0.03 -0.02 -0.03 -0.04 -0.01 -0.03 -0.06 -0.02 17 1 -0.09 -0.03 -0.02 -0.03 -0.04 0.01 -0.03 -0.06 0.02 22 23 24 A" A' A' Frequencies -- 1048.1819 1092.6752 1106.0394 Red. masses -- 1.9027 2.2834 1.5583 Frc consts -- 1.2317 1.6063 1.1232 IR Inten -- 0.6979 1.4549 5.6648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.16 -0.02 -0.14 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 0.21 0.10 0.10 -0.00 0.00 0.01 -0.00 3 6 0.00 0.00 -0.08 0.05 0.23 0.00 0.05 -0.00 0.00 4 6 -0.00 -0.00 0.04 -0.03 -0.03 -0.00 -0.02 0.11 -0.00 5 6 0.00 -0.00 -0.01 -0.05 -0.05 0.00 -0.06 -0.05 -0.00 6 6 0.00 0.00 -0.00 0.00 0.07 0.00 0.08 -0.01 0.00 7 6 -0.00 0.00 -0.00 0.03 -0.09 -0.00 -0.05 0.07 0.00 8 6 0.00 -0.00 0.03 0.03 0.00 -0.00 -0.06 -0.10 -0.00 9 1 0.00 -0.00 -0.13 0.10 -0.18 0.00 0.05 -0.47 0.00 10 1 -0.00 -0.00 0.02 -0.14 -0.28 0.00 0.06 0.20 0.00 11 1 0.00 0.00 -0.01 -0.06 0.08 -0.00 0.53 -0.10 0.00 12 1 0.00 -0.00 0.08 -0.00 -0.20 -0.00 0.02 -0.32 -0.00 13 1 -0.00 -0.00 -0.22 -0.33 -0.34 0.00 0.26 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 -0.59 -0.13 -0.00 -0.17 -0.03 -0.00 16 1 -0.57 -0.15 0.15 0.08 0.20 0.07 0.05 0.07 0.02 17 1 0.57 0.15 0.15 0.08 0.20 -0.07 0.05 0.07 -0.02 25 26 27 A' A' A' Frequencies -- 1185.0139 1201.8635 1273.1767 Red. masses -- 1.1372 1.1553 3.6475 Frc consts -- 0.9409 0.9833 3.4836 IR Inten -- 0.7915 16.4100 177.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -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 -0.27 -0.00 3 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.28 0.00 4 6 -0.01 -0.01 0.00 0.03 0.03 0.00 0.06 0.06 -0.00 5 6 -0.02 0.06 0.00 0.02 -0.04 -0.00 -0.06 -0.06 -0.00 6 6 0.07 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 7 6 -0.03 -0.03 -0.00 -0.04 -0.05 -0.00 0.05 -0.08 -0.00 8 6 -0.01 0.00 0.00 -0.01 0.07 -0.00 -0.00 0.04 -0.00 9 1 -0.04 0.09 -0.00 -0.15 0.51 0.00 0.12 -0.35 0.00 10 1 -0.27 -0.29 -0.00 -0.39 -0.43 -0.00 -0.16 -0.31 -0.00 11 1 0.66 -0.15 -0.00 0.06 -0.02 0.00 0.07 -0.01 -0.00 12 1 -0.17 0.52 -0.00 0.12 -0.36 0.00 0.01 -0.30 -0.00 13 1 -0.16 -0.17 0.00 0.32 0.34 -0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.00 0.00 15 1 0.02 0.00 0.00 -0.03 -0.01 0.00 0.54 0.11 -0.00 16 1 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.12 -0.13 -0.15 17 1 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.12 -0.13 0.15 28 29 30 A' A' A' Frequencies -- 1332.2283 1354.4905 1388.0956 Red. masses -- 4.1854 1.5428 1.3143 Frc consts -- 4.3766 1.6677 1.4920 IR Inten -- 7.8289 1.9822 46.5570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.14 0.05 -0.00 2 6 -0.04 -0.05 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 0.00 3 6 0.33 -0.06 0.00 0.05 -0.01 0.00 0.02 0.01 -0.00 4 6 -0.12 -0.10 -0.00 0.06 0.11 -0.00 0.02 0.02 0.00 5 6 -0.08 0.19 -0.00 -0.01 -0.04 -0.00 -0.01 0.01 0.00 6 6 0.16 -0.03 -0.00 -0.11 0.02 -0.00 -0.01 -0.00 0.00 7 6 -0.16 -0.14 0.00 0.02 0.04 0.00 -0.00 -0.01 -0.00 8 6 -0.08 0.15 0.00 0.01 -0.11 0.00 -0.00 -0.00 -0.00 9 1 -0.11 0.24 0.00 -0.20 0.56 0.00 -0.02 0.07 -0.00 10 1 0.30 0.36 0.00 0.14 0.17 0.00 0.04 0.04 -0.00 11 1 -0.15 0.03 -0.00 0.31 -0.08 -0.00 0.07 -0.02 -0.00 12 1 0.13 -0.50 -0.00 0.07 -0.29 -0.00 0.03 -0.12 0.00 13 1 -0.20 -0.19 0.00 -0.40 -0.38 0.00 -0.07 -0.08 0.00 14 8 -0.01 0.04 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 15 1 0.16 -0.01 -0.00 0.13 -0.01 -0.00 -0.48 0.05 0.00 16 1 0.10 0.05 -0.04 0.09 0.06 -0.04 -0.48 -0.24 0.24 17 1 0.10 0.05 0.04 0.09 0.06 0.04 -0.48 -0.24 -0.24 31 32 33 A' A" A' Frequencies -- 1470.4296 1480.0004 1483.2616 Red. masses -- 1.0599 1.0471 2.1696 Frc consts -- 1.3502 1.3513 2.8123 IR Inten -- 12.0651 10.7977 16.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.00 -0.00 0.00 -0.06 -0.01 0.00 -0.00 2 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.04 -0.00 3 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.16 0.02 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.09 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.14 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.03 0.00 7 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.14 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.06 0.00 9 1 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.15 -0.11 -0.00 10 1 0.02 0.02 0.00 -0.00 -0.00 0.00 0.37 0.28 0.00 11 1 0.01 0.00 0.00 -0.00 0.00 0.00 0.63 -0.13 0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.21 -0.37 -0.00 13 1 0.02 0.02 0.00 -0.00 -0.00 0.00 0.18 0.03 0.00 14 8 0.02 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.45 -0.04 0.00 -0.00 0.00 0.72 -0.01 0.00 0.00 16 1 -0.28 0.43 0.36 0.15 0.46 0.06 0.05 -0.02 -0.05 17 1 -0.28 0.43 -0.36 -0.15 -0.46 0.06 0.05 -0.02 0.05 34 35 36 A' A' A' Frequencies -- 1525.9571 1617.8624 1636.5497 Red. masses -- 2.1299 5.2197 5.3012 Frc consts -- 2.9221 8.0496 8.3653 IR Inten -- 0.4977 9.6623 23.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -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 -0.19 -0.00 4 6 -0.12 -0.05 -0.00 0.20 0.08 0.00 0.11 0.26 0.00 5 6 0.09 -0.13 -0.00 -0.17 0.06 -0.00 0.02 -0.30 -0.00 6 6 0.01 0.10 -0.00 0.35 -0.06 0.00 0.01 0.14 0.00 7 6 -0.11 -0.08 -0.00 -0.23 -0.03 -0.00 -0.11 -0.24 -0.00 8 6 0.07 -0.09 -0.00 0.16 -0.13 0.00 -0.03 0.30 -0.00 9 1 -0.09 0.47 -0.00 0.02 0.35 0.00 0.18 -0.38 -0.00 10 1 0.28 0.37 0.00 0.04 0.29 0.00 0.29 0.18 -0.00 11 1 0.05 0.11 0.00 -0.52 0.14 0.00 0.06 0.15 -0.00 12 1 -0.09 0.48 -0.00 -0.13 -0.15 0.00 -0.19 0.34 0.00 13 1 0.25 0.36 0.00 -0.12 -0.26 -0.00 -0.33 -0.19 0.00 14 8 -0.00 0.00 0.00 0.04 -0.05 -0.00 0.02 -0.02 0.00 15 1 -0.01 0.01 0.00 -0.03 0.01 -0.00 -0.03 -0.00 0.00 16 1 -0.01 -0.04 -0.01 0.03 -0.03 -0.03 0.02 0.01 -0.01 17 1 -0.01 -0.04 0.01 0.03 -0.03 0.03 0.02 0.01 0.01 37 38 39 A' A' A" Frequencies -- 1739.1608 3032.9221 3087.8676 Red. masses -- 10.5913 1.0375 1.0991 Frc consts -- 18.8746 5.6227 6.1746 IR Inten -- 203.9046 2.8179 6.9038 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 -0.46 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.12 -0.00 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 -0.01 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 -0.04 -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 -0.05 -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 -0.04 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 -0.36 0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.30 0.00 0.00 -0.01 0.38 -0.00 0.00 -0.00 -0.02 16 1 -0.18 0.05 0.11 0.31 -0.22 0.53 0.35 -0.24 0.56 17 1 -0.18 0.05 -0.11 0.31 -0.22 -0.53 -0.35 0.24 0.56 40 41 42 A' A' A' Frequencies -- 3139.7765 3162.8212 3173.0280 Red. masses -- 1.1012 1.0859 1.0889 Frc consts -- 6.3958 6.3999 6.4593 IR Inten -- 11.0829 0.0743 8.0250 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 0.01 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 0.03 0.01 -0.00 9 1 0.03 0.01 -0.00 -0.16 -0.05 -0.00 -0.30 -0.09 -0.00 10 1 -0.01 0.01 0.00 0.37 -0.34 0.00 0.48 -0.44 0.00 11 1 -0.00 -0.00 -0.00 0.14 0.65 -0.00 -0.02 -0.05 -0.00 12 1 -0.00 -0.00 -0.00 -0.47 -0.15 0.00 0.63 0.20 -0.00 13 1 0.00 -0.00 -0.00 0.09 -0.08 0.00 -0.14 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 -0.00 0.92 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 16 1 -0.12 0.08 -0.22 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 1 -0.12 0.08 0.22 -0.00 0.00 0.00 -0.00 0.00 0.01 43 44 45 A' A' A' Frequencies -- 3182.7834 3192.6133 3197.7561 Red. masses -- 1.0927 1.0936 1.0936 Frc consts -- 6.5216 6.5678 6.5884 IR Inten -- 15.8072 9.0012 5.4578 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 -0.01 0.01 0.00 -0.06 0.06 0.00 5 6 -0.04 -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 -0.01 0.00 7 6 0.02 -0.01 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 0.01 0.00 0.00 9 1 0.43 0.13 0.00 0.77 0.24 0.00 -0.11 -0.03 -0.00 10 1 -0.19 0.17 0.00 0.35 -0.32 0.00 -0.09 0.08 -0.00 11 1 0.15 0.66 0.00 -0.05 -0.23 0.00 0.03 0.14 -0.00 12 1 0.43 0.13 0.00 -0.05 -0.01 0.00 0.32 0.10 0.00 13 1 -0.18 0.17 0.00 0.17 -0.16 0.00 0.67 -0.62 -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 -- 486.685994 1484.376369 1959.889924 X 0.239269 0.970953 0.000000 Y 0.970953 -0.239269 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) 0.17797 0.05835 0.04419 Rotational constants (GHZ): 3.70823 1.21582 0.92084 Zero-point vibrational energy 360245.1 (Joules/Mol) 86.10065 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.00 215.75 219.37 313.61 525.24 (Kelvin) 592.61 617.16 669.32 858.33 866.20 912.35 1011.01 1067.41 1112.76 1237.88 1359.76 1376.43 1425.53 1451.17 1467.88 1504.35 1508.10 1572.12 1591.34 1704.97 1729.21 1831.82 1916.78 1948.81 1997.16 2115.62 2129.39 2134.08 2195.51 2327.74 2354.63 2502.26 4363.70 4442.75 4517.44 4550.59 4565.28 4579.32 4593.46 4600.86 Zero-point correction= 0.137210 (Hartree/Particle) Thermal correction to Energy= 0.145091 Thermal correction to Enthalpy= 0.146035 Thermal correction to Gibbs Free Energy= 0.104288 Sum of electronic and zero-point Energies= -384.874541 Sum of electronic and thermal Energies= -384.866660 Sum of electronic and thermal Enthalpies= -384.865716 Sum of electronic and thermal Free Energies= -384.907463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.046 29.715 87.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.739 Vibrational 89.269 23.753 18.863 Vibration 1 0.596 1.976 4.657 Vibration 2 0.618 1.903 2.673 Vibration 3 0.619 1.900 2.641 Vibration 4 0.646 1.814 1.976 Vibration 5 0.738 1.544 1.100 Vibration 6 0.776 1.444 0.920 Vibration 7 0.790 1.407 0.862 Vibration 8 0.823 1.327 0.751 Vibration 9 0.954 1.039 0.456 Vibration 10 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.107388D-47 -47.969044 -110.452805 Total V=0 0.139052D+16 15.143176 34.868452 Vib (Bot) 0.487597D-61 -61.311939 -141.175958 Vib (Bot) 1 0.381148D+01 0.581094 1.338018 Vib (Bot) 2 0.135222D+01 0.131049 0.301751 Vib (Bot) 3 0.132894D+01 0.123507 0.284385 Vib (Bot) 4 0.908235D+00 -0.041802 -0.096252 Vib (Bot) 5 0.500378D+00 -0.300702 -0.692391 Vib (Bot) 6 0.428936D+00 -0.367608 -0.846448 Vib (Bot) 7 0.406532D+00 -0.390905 -0.900092 Vib (Bot) 8 0.364045D+00 -0.438845 -1.010478 Vib (Bot) 9 0.251182D+00 -0.600012 -1.381578 Vib (Bot) 10 0.247503D+00 -0.606419 -1.396331 Vib (V=0) 0.631365D+02 1.800281 4.145299 Vib (V=0) 1 0.434414D+01 0.637903 1.468827 Vib (V=0) 2 0.194170D+01 0.288183 0.663566 Vib (V=0) 3 0.191989D+01 0.283277 0.652269 Vib (V=0) 4 0.153677D+01 0.186609 0.429683 Vib (V=0) 5 0.120737D+01 0.081842 0.188448 Vib (V=0) 6 0.115878D+01 0.063999 0.147364 Vib (V=0) 7 0.114441D+01 0.058583 0.134892 Vib (V=0) 8 0.111849D+01 0.048632 0.111979 Vib (V=0) 9 0.105955D+01 0.025120 0.057841 Vib (V=0) 10 0.105790D+01 0.024447 0.056290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517056D+08 7.713538 17.761077 Rotational 0.425949D+06 5.629358 12.962076 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001249 0.000000000 -0.000002979 2 6 -0.000010567 -0.000000000 -0.000109997 3 6 0.000105303 0.000000000 -0.000016759 4 6 -0.000016914 0.000000000 0.000047428 5 6 -0.000059751 0.000000000 -0.000001298 6 6 0.000025863 -0.000000000 -0.000074770 7 6 0.000045994 0.000000000 0.000106338 8 6 -0.000140279 0.000000000 -0.000040030 9 1 0.000022454 -0.000000000 0.000009817 10 1 -0.000004600 0.000000000 -0.000008585 11 1 -0.000005132 -0.000000000 0.000002489 12 1 0.000008738 0.000000000 -0.000002826 13 1 0.000013605 0.000000000 -0.000011774 14 8 0.000010875 0.000000000 0.000043212 15 1 0.000021069 -0.000000000 0.000000908 16 1 -0.000008953 0.000014588 0.000029413 17 1 -0.000008953 -0.000014588 0.000029413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140279 RMS 0.000038741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071388 RMS 0.000020343 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 --- 0.00128 0.00379 0.01507 0.01703 0.01754 Eigenvalues --- 0.02158 0.02349 0.02493 0.02685 0.02811 Eigenvalues --- 0.02827 0.03499 0.05498 0.05543 0.10885 Eigenvalues --- 0.11313 0.11706 0.12004 0.12404 0.12649 Eigenvalues --- 0.13055 0.13074 0.18688 0.19227 0.19664 Eigenvalues --- 0.20218 0.21427 0.25131 0.27995 0.31506 Eigenvalues --- 0.33058 0.33236 0.34188 0.34855 0.35474 Eigenvalues --- 0.35530 0.35742 0.36404 0.36620 0.41099 Eigenvalues --- 0.41462 0.45497 0.45976 0.50398 0.80938 Angle between quadratic step and forces= 23.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016252 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.35D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86485 -0.00006 0.00000 -0.00025 -0.00025 2.86461 R2 2.05561 -0.00002 0.00000 -0.00006 -0.00006 2.05556 R3 2.06564 -0.00000 0.00000 -0.00002 -0.00002 2.06562 R4 2.06564 -0.00000 0.00000 -0.00002 -0.00002 2.06562 R5 2.83320 0.00000 0.00000 0.00012 0.00012 2.83332 R6 2.29740 0.00001 0.00000 0.00002 0.00002 2.29742 R7 2.64433 0.00002 0.00000 0.00011 0.00011 2.64444 R8 2.64239 -0.00007 0.00000 -0.00025 -0.00025 2.64214 R9 2.62013 -0.00003 0.00000 -0.00013 -0.00013 2.62000 R10 2.04546 -0.00002 0.00000 -0.00006 -0.00006 2.04540 R11 2.63364 0.00003 0.00000 0.00014 0.00014 2.63378 R12 2.04750 -0.00000 0.00000 -0.00001 -0.00001 2.04750 R13 2.62811 -0.00006 0.00000 -0.00022 -0.00022 2.62789 R14 2.04787 -0.00000 0.00000 -0.00001 -0.00001 2.04786 R15 2.62737 0.00005 0.00000 0.00023 0.00023 2.62760 R16 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 R17 2.04542 -0.00001 0.00000 -0.00003 -0.00003 2.04539 A1 1.89689 0.00002 0.00000 0.00018 0.00018 1.89707 A2 1.93658 -0.00004 0.00000 -0.00029 -0.00029 1.93629 A3 1.93658 -0.00004 0.00000 -0.00029 -0.00029 1.93629 A4 1.90954 0.00001 0.00000 0.00004 0.00004 1.90958 A5 1.90954 0.00001 0.00000 0.00004 0.00004 1.90958 A6 1.87448 0.00004 0.00000 0.00034 0.00034 1.87482 A7 2.07702 -0.00000 0.00000 -0.00006 -0.00006 2.07697 A8 2.10103 0.00005 0.00000 0.00026 0.00026 2.10129 A9 2.10513 -0.00005 0.00000 -0.00020 -0.00020 2.10493 A10 2.06770 -0.00003 0.00000 -0.00017 -0.00017 2.06753 A11 2.13824 -0.00000 0.00000 0.00003 0.00003 2.13827 A12 2.07725 0.00003 0.00000 0.00013 0.00013 2.07738 A13 2.10329 -0.00001 0.00000 -0.00007 -0.00007 2.10322 A14 2.06500 0.00000 0.00000 -0.00004 -0.00004 2.06496 A15 2.11489 0.00001 0.00000 0.00011 0.00011 2.11500 A16 2.09522 -0.00000 0.00000 -0.00001 -0.00001 2.09522 A17 2.09339 0.00001 0.00000 0.00012 0.00012 2.09351 A18 2.09457 -0.00001 0.00000 -0.00012 -0.00012 2.09446 A19 2.09363 0.00000 0.00000 0.00002 0.00002 2.09364 A20 2.09538 -0.00001 0.00000 -0.00008 -0.00008 2.09530 A21 2.09418 0.00000 0.00000 0.00006 0.00006 2.09424 A22 2.09426 0.00001 0.00000 0.00003 0.00003 2.09429 A23 2.09629 0.00001 0.00000 0.00011 0.00011 2.09640 A24 2.09263 -0.00001 0.00000 -0.00014 -0.00014 2.09249 A25 2.10272 -0.00002 0.00000 -0.00010 -0.00010 2.10262 A26 2.10054 0.00003 0.00000 0.00029 0.00029 2.10082 A27 2.07993 -0.00001 0.00000 -0.00018 -0.00018 2.07975 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 -1.04122 -0.00000 0.00000 -0.00002 -0.00002 -1.04125 D4 2.10037 -0.00000 0.00000 -0.00002 -0.00002 2.10035 D5 1.04122 0.00000 0.00000 0.00002 0.00002 1.04125 D6 -2.10037 0.00000 0.00000 0.00002 0.00002 -2.10035 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 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-8.261974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3983 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3907 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3903 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.684 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9579 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9579 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4085 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4085 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0047 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.3802 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.6151 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4705 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.512 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0175 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5098 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.3158 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.1744 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0474 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9425 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0101 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9559 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0562 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9879 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9925 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1086 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8989 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4769 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3519 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.1712 -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) -59.6577 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3423 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6577 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3423 -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 0.126046D+01 0.320377D+01 0.106866D+02 x 0.119886D+01 0.304721D+01 0.101644D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.389216D+00 -0.989289D+00 -0.329991D+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 0.963350D+02 0.142754D+02 0.158835D+02 aniso 0.622975D+02 0.923153D+01 0.102715D+02 xx 0.121669D+03 0.180295D+02 0.200606D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.574617D+02 0.851494D+01 0.947415D+01 zx 0.112037D+02 0.166022D+01 0.184724D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109874D+03 0.162817D+02 0.181158D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11425205 -0.00000000 -0.00742591 6 2.84728134 0.00000000 -0.86645926 6 4.90082778 0.00000000 1.08545505 6 7.41597987 0.00000000 0.26906104 6 9.37812081 0.00000000 2.00546317 6 8.85486337 0.00000000 4.58659643 6 6.36250653 0.00000000 5.42033401 6 4.39507132 0.00000000 3.67899222 1 2.46481070 -0.00000000 4.35561543 1 5.95040001 -0.00000000 7.42573062 1 10.38824518 0.00000000 5.94398536 1 11.31924709 0.00000000 1.35407878 1 7.78286764 0.00000000 -1.74322233 8 3.36140451 0.00000000 -3.10558949 1 -1.09785494 -0.00000000 -1.66764829 1 -0.29839915 -1.66475927 1.14373546 1 -0.29839915 1.66475927 1.14373546 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126046D+01 0.320377D+01 0.106866D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126046D+01 0.320377D+01 0.106866D+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 0.963350D+02 0.142754D+02 0.158835D+02 aniso 0.622975D+02 0.923153D+01 0.102715D+02 xx 0.117580D+03 0.174235D+02 0.193863D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.574617D+02 0.851494D+01 0.947415D+01 zx 0.125314D+02 0.185696D+01 0.206615D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.113964D+03 0.168877D+02 0.187901D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H8O1\BESSELMAN\20-Mar -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H8O acetophenone\\0,1\C,0.0149316486,0.,0.0587183855\C ,0.0291534828,0.,1.5746670302\C,1.3471420231,0.,2.2893007983\C,1.34722 29652,0.,3.6886207765\C,2.5418046151,0.,4.3924641654\C,3.7554297424,0. ,3.7073327207\C,3.7678029424,0.,2.3166519647\C,2.5698699753,0.,1.61095 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The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 26 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 27 minutes 1.7 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 20 12:43:23 2024.