Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262333/Gau-91048.inp" -scrdir="/scratch/webmo-1704971/262333/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 91049. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C7H8O anisole ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 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 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 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 109.47122 A13 109.47122 A14 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 -60. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 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= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 1 0 4.710312 0.000000 4.219500 12 1 0 2.532691 0.000000 5.476750 13 1 0 0.355070 0.000000 4.219500 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 H 6.323861 5.439000 3.939000 3.454536 2.184034 12 H 6.034013 4.714771 3.454536 2.184034 1.090000 13 H 4.234413 2.742582 2.184034 1.090000 2.184034 14 H 1.090000 2.127933 3.499006 4.660218 5.936279 15 H 1.090000 2.127933 2.870214 4.208648 5.237476 16 H 1.090000 2.127933 2.870214 4.208648 5.237476 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 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 H 6.267902 5.460037 4.036116 3.651571 6.099373 15 H 5.260704 4.266195 2.912384 2.350685 4.762407 16 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 7.343481 6.839787 4.786889 0.000000 15 H 6.277331 6.242951 4.671149 1.779963 0.000000 16 H 6.277331 6.242951 4.671149 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.081188 2.734897 0.000000 2 8 0 -0.217850 1.984897 0.000000 3 6 0 -0.217850 0.484897 0.000000 4 6 0 -1.451503 -0.227353 0.000000 5 6 0 -1.451503 -1.651853 0.000000 6 6 0 -0.217850 -2.364103 -0.000000 7 6 0 1.015803 -1.651853 -0.000000 8 6 0 1.015803 -0.227353 -0.000000 9 1 0 1.959771 0.317647 -0.000000 10 1 0 1.959771 -2.196853 -0.000000 11 1 0 -0.217850 -3.454103 -0.000000 12 1 0 -2.395471 -2.196853 0.000000 13 1 0 -2.395471 0.317647 0.000000 14 1 0 0.882013 3.806544 0.000000 15 1 0 1.652759 2.471573 0.889981 16 1 0 1.652759 2.471573 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8203163 1.4300394 1.1105946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2979948035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 3.33D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 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") 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') 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) = -346.854716554 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0067 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14943 -10.25072 -10.22900 -10.19078 -10.19057 Alpha occ. eigenvalues -- -10.18864 -10.18801 -10.18319 -1.00844 -0.84641 Alpha occ. eigenvalues -- -0.75024 -0.74578 -0.69409 -0.61264 -0.59458 Alpha occ. eigenvalues -- -0.52573 -0.48196 -0.46866 -0.45453 -0.45301 Alpha occ. eigenvalues -- -0.43212 -0.42022 -0.37529 -0.37497 -0.36282 Alpha occ. eigenvalues -- -0.32758 -0.31467 -0.25942 -0.23353 Alpha virt. eigenvalues -- -0.02684 -0.01549 -0.00056 0.01208 0.02140 Alpha virt. eigenvalues -- 0.02647 0.03673 0.04672 0.04837 0.06671 Alpha virt. eigenvalues -- 0.07125 0.07343 0.08805 0.08822 0.10558 Alpha virt. eigenvalues -- 0.11019 0.11267 0.12192 0.12652 0.13094 Alpha virt. eigenvalues -- 0.14229 0.14388 0.15107 0.15133 0.16789 Alpha virt. eigenvalues -- 0.17000 0.17984 0.19459 0.19761 0.20210 Alpha virt. eigenvalues -- 0.20395 0.20878 0.20882 0.21853 0.22044 Alpha virt. eigenvalues -- 0.23308 0.23802 0.24496 0.25644 0.26695 Alpha virt. eigenvalues -- 0.27310 0.27343 0.30285 0.30576 0.31933 Alpha virt. eigenvalues -- 0.32208 0.34306 0.36257 0.38226 0.41435 Alpha virt. eigenvalues -- 0.42242 0.46004 0.47417 0.48578 0.50097 Alpha virt. eigenvalues -- 0.50734 0.51052 0.51663 0.53312 0.53562 Alpha virt. eigenvalues -- 0.54607 0.55758 0.57940 0.58294 0.58999 Alpha virt. eigenvalues -- 0.60456 0.61558 0.62305 0.62957 0.63438 Alpha virt. eigenvalues -- 0.63690 0.66658 0.67520 0.68072 0.68531 Alpha virt. eigenvalues -- 0.70653 0.70657 0.72578 0.75207 0.76235 Alpha virt. eigenvalues -- 0.76512 0.77063 0.78720 0.80466 0.81278 Alpha virt. eigenvalues -- 0.82425 0.83122 0.83325 0.84524 0.84902 Alpha virt. eigenvalues -- 0.88976 0.90240 0.96941 0.98794 1.00792 Alpha virt. eigenvalues -- 1.04452 1.05221 1.10116 1.11260 1.13504 Alpha virt. eigenvalues -- 1.13567 1.17078 1.20452 1.20508 1.22445 Alpha virt. eigenvalues -- 1.23852 1.25956 1.28093 1.28179 1.29869 Alpha virt. eigenvalues -- 1.30968 1.32457 1.33438 1.35113 1.38609 Alpha virt. eigenvalues -- 1.43330 1.47979 1.48789 1.49839 1.51771 Alpha virt. eigenvalues -- 1.53309 1.54383 1.55637 1.60278 1.60851 Alpha virt. eigenvalues -- 1.64394 1.65261 1.72883 1.75387 1.76895 Alpha virt. eigenvalues -- 1.78390 1.86301 1.87667 1.90919 1.96765 Alpha virt. eigenvalues -- 1.99856 2.01574 2.12330 2.15796 2.17874 Alpha virt. eigenvalues -- 2.21145 2.21403 2.25833 2.29203 2.30585 Alpha virt. eigenvalues -- 2.34141 2.35814 2.39583 2.39855 2.56781 Alpha virt. eigenvalues -- 2.60364 2.60840 2.62643 2.63109 2.63507 Alpha virt. eigenvalues -- 2.72066 2.74028 2.75542 2.75970 2.78342 Alpha virt. eigenvalues -- 2.81989 2.82253 2.82525 2.82866 2.85145 Alpha virt. eigenvalues -- 2.91376 2.94911 3.00688 3.06587 3.08966 Alpha virt. eigenvalues -- 3.09196 3.10864 3.16247 3.18565 3.18962 Alpha virt. eigenvalues -- 3.23675 3.26178 3.27398 3.31103 3.31532 Alpha virt. eigenvalues -- 3.32177 3.33346 3.34218 3.34967 3.35298 Alpha virt. eigenvalues -- 3.38198 3.41951 3.45454 3.49260 3.53114 Alpha virt. eigenvalues -- 3.54491 3.54609 3.55536 3.56186 3.57569 Alpha virt. eigenvalues -- 3.57615 3.65446 3.67265 3.69670 3.72786 Alpha virt. eigenvalues -- 3.74444 3.76924 3.79548 3.83684 3.87834 Alpha virt. eigenvalues -- 3.89124 3.91169 3.94748 3.96645 4.01817 Alpha virt. eigenvalues -- 4.09294 4.17748 4.19865 4.38425 4.46762 Alpha virt. eigenvalues -- 4.56144 4.71133 4.75135 5.03758 5.13469 Alpha virt. eigenvalues -- 5.34813 5.62133 6.94646 7.00552 7.05019 Alpha virt. eigenvalues -- 7.39425 7.49170 23.63860 23.89601 23.90530 Alpha virt. eigenvalues -- 23.94157 23.99991 24.03156 24.03555 50.01760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840110 0.172737 -0.090290 0.119238 0.002383 0.007055 2 O 0.172737 8.341695 0.612691 -0.560869 0.011248 -0.032768 3 C -0.090290 0.612691 6.397564 -0.214396 0.081734 -0.501263 4 C 0.119238 -0.560869 -0.214396 7.875561 0.373602 0.254256 5 C 0.002383 0.011248 0.081734 0.373602 5.210265 0.359495 6 C 0.007055 -0.032768 -0.501263 0.254256 0.359495 5.128633 7 C -0.044848 0.062184 0.001288 -0.610517 0.224472 0.373073 8 C -0.110771 -0.032297 -0.240901 -1.379406 -0.457108 0.103452 9 H 0.007486 -0.010534 -0.131609 -0.006092 -0.005945 0.031066 10 H 0.000673 -0.000285 0.006458 -0.016364 0.026357 -0.047619 11 H 0.000068 0.000163 -0.004298 0.022213 -0.071017 0.426491 12 H 0.000113 -0.000323 0.020699 -0.065082 0.424622 -0.061466 13 H 0.001315 0.002257 -0.041147 0.408943 -0.091773 0.022296 14 H 0.398189 -0.038939 0.025493 0.013276 0.000425 -0.000120 15 H 0.413014 -0.028256 -0.054093 -0.019717 -0.000450 0.000768 16 H 0.413014 -0.028256 -0.054093 -0.019717 -0.000450 0.000768 7 8 9 10 11 12 1 C -0.044848 -0.110771 0.007486 0.000673 0.000068 0.000113 2 O 0.062184 -0.032297 -0.010534 -0.000285 0.000163 -0.000323 3 C 0.001288 -0.240901 -0.131609 0.006458 -0.004298 0.020699 4 C -0.610517 -1.379406 -0.006092 -0.016364 0.022213 -0.065082 5 C 0.224472 -0.457108 -0.005945 0.026357 -0.071017 0.424622 6 C 0.373073 0.103452 0.031066 -0.047619 0.426491 -0.061466 7 C 5.842166 0.173994 -0.034455 0.405805 -0.077331 0.020576 8 C 0.173994 7.129787 0.479124 -0.042384 0.038266 -0.004780 9 H -0.034455 0.479124 0.587287 -0.005006 -0.000379 0.000088 10 H 0.405805 -0.042384 -0.005006 0.584713 -0.004455 -0.000402 11 H -0.077331 0.038266 -0.000379 -0.004455 0.586459 -0.004487 12 H 0.020576 -0.004780 0.000088 -0.000402 -0.004487 0.580411 13 H -0.012992 0.049403 -0.000250 0.000090 -0.000345 -0.005159 14 H -0.002400 -0.019241 0.000063 -0.000001 -0.000000 -0.000000 15 H 0.015913 0.046528 -0.000859 0.000030 0.000000 -0.000001 16 H 0.015913 0.046528 -0.000859 0.000030 0.000000 -0.000001 13 14 15 16 1 C 0.001315 0.398189 0.413014 0.413014 2 O 0.002257 -0.038939 -0.028256 -0.028256 3 C -0.041147 0.025493 -0.054093 -0.054093 4 C 0.408943 0.013276 -0.019717 -0.019717 5 C -0.091773 0.000425 -0.000450 -0.000450 6 C 0.022296 -0.000120 0.000768 0.000768 7 C -0.012992 -0.002400 0.015913 0.015913 8 C 0.049403 -0.019241 0.046528 0.046528 9 H -0.000250 0.000063 -0.000859 -0.000859 10 H 0.000090 -0.000001 0.000030 0.000030 11 H -0.000345 -0.000000 0.000000 0.000000 12 H -0.005159 -0.000000 -0.000001 -0.000001 13 H 0.564313 -0.000059 0.000066 0.000066 14 H -0.000059 0.537011 -0.027575 -0.027575 15 H 0.000066 -0.027575 0.572441 -0.048917 16 H 0.000066 -0.027575 -0.048917 0.572441 Mulliken charges: 1 1 C -0.129487 2 O -0.470448 3 C 0.186164 4 C -0.174931 5 C -0.087860 6 C -0.064116 7 C -0.352842 8 C 0.219804 9 H 0.090876 10 H 0.092361 11 H 0.088649 12 H 0.095191 13 H 0.102974 14 H 0.141452 15 H 0.131107 16 H 0.131107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274179 2 O -0.470448 3 C 0.186164 4 C -0.071958 5 C 0.007331 6 C 0.024533 7 C -0.260481 8 C 0.310681 Electronic spatial extent (au): = 1051.4183 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4082 Y= -0.0418 Z= 0.0000 Tot= 1.4088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4777 YY= -42.4103 ZZ= -52.3484 XY= 4.6768 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2678 YY= 3.3352 ZZ= -6.6029 XY= 4.6768 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6234 YYY= 14.3553 ZZZ= -0.0000 XYY= 11.4193 XXY= 1.6422 XXZ= -0.0000 XZZ= 1.9220 YZZ= 8.6316 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.7764 YYYY= -864.9005 ZZZZ= -68.6190 XXXY= -81.1328 XXXZ= -0.0000 YYYX= -49.6841 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -210.5815 XXZZ= -84.0847 YYZZ= -187.9617 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -28.1043 N-N= 3.342979948035D+02 E-N=-1.475488267339D+03 KE= 3.445533288613D+02 Symmetry A' KE= 3.315008742193D+02 Symmetry A" KE= 1.305245464196D+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 0.017730568 -0.000000000 0.032864089 2 8 0.034489623 0.000000000 0.010651999 3 6 -0.013556503 -0.000000000 -0.032032548 4 6 0.008369737 -0.000000000 -0.011022150 5 6 0.000345020 0.000000000 -0.030407319 6 6 -0.017326509 0.000000000 -0.011577829 7 6 -0.022766495 0.000000000 0.015930081 8 6 -0.000269518 -0.000000000 0.019862839 9 1 0.001078645 -0.000000000 0.006505537 10 1 -0.004766570 -0.000000000 0.001879856 11 1 -0.004333529 0.000000000 -0.002564008 12 1 -0.001361967 -0.000000000 -0.005376333 13 1 0.003608059 0.000000000 -0.003962181 14 1 -0.000875407 -0.000000000 0.010550012 15 1 -0.000182577 0.001360149 -0.000651023 16 1 -0.000182577 -0.001360149 -0.000651023 ------------------------------------------------------------------- Cartesian Forces: Max 0.034489623 RMS 0.011985878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070531903 RMS 0.014186926 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.01511 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-3.77450936D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.09838355 RMS(Int)= 0.00096565 Iteration 2 RMS(Cart)= 0.00111290 RMS(Int)= 0.00011861 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00011860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011860 ClnCor: largest displacement from symmetrization is 3.02D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04211 0.00000 -0.10771 -0.10771 2.72688 R2 2.05980 -0.00269 0.00000 -0.00645 -0.00645 2.05335 R3 2.05980 0.00124 0.00000 0.00298 0.00298 2.06278 R4 2.05980 0.00124 0.00000 0.00298 0.00298 2.06278 R5 2.83459 -0.07053 0.00000 -0.18041 -0.18041 2.65418 R6 2.69191 -0.03504 0.00000 -0.07129 -0.07126 2.62066 R7 2.69191 -0.02925 0.00000 -0.05933 -0.05931 2.63261 R8 2.69191 -0.03072 0.00000 -0.06254 -0.06254 2.62938 R9 2.05980 -0.00511 0.00000 -0.01224 -0.01224 2.04757 R10 2.69191 -0.02767 0.00000 -0.05618 -0.05621 2.63571 R11 2.05980 -0.00538 0.00000 -0.01288 -0.01288 2.04692 R12 2.69191 -0.02986 0.00000 -0.06044 -0.06047 2.63144 R13 2.05980 -0.00503 0.00000 -0.01207 -0.01207 2.04774 R14 2.69191 -0.02882 0.00000 -0.05829 -0.05830 2.63362 R15 2.05980 -0.00507 0.00000 -0.01214 -0.01214 2.04766 R16 2.05980 -0.00651 0.00000 -0.01559 -0.01559 2.04421 A1 1.91063 -0.01705 0.00000 -0.08417 -0.08443 1.82620 A2 1.91063 0.00351 0.00000 0.01865 0.01823 1.92886 A3 1.91063 0.00351 0.00000 0.01865 0.01823 1.92886 A4 1.91063 0.00404 0.00000 0.01444 0.01417 1.92481 A5 1.91063 0.00404 0.00000 0.01444 0.01417 1.92481 A6 1.91063 0.00194 0.00000 0.01800 0.01744 1.92807 A7 2.09440 -0.02414 0.00000 -0.07758 -0.07758 2.01682 A8 2.09440 -0.01995 0.00000 -0.06418 -0.06421 2.03019 A9 2.09440 0.01318 0.00000 0.04229 0.04226 2.13666 A10 2.09440 0.00676 0.00000 0.02189 0.02195 2.11634 A11 2.09440 -0.00469 0.00000 -0.01707 -0.01703 2.07737 A12 2.09440 0.00067 0.00000 0.00070 0.00068 2.09507 A13 2.09440 0.00402 0.00000 0.01637 0.01635 2.11075 A14 2.09440 0.00300 0.00000 0.01077 0.01075 2.10515 A15 2.09440 -0.00290 0.00000 -0.01195 -0.01194 2.08246 A16 2.09440 -0.00010 0.00000 0.00118 0.00119 2.09558 A17 2.09440 -0.00181 0.00000 -0.00582 -0.00588 2.08852 A18 2.09440 0.00096 0.00000 0.00317 0.00320 2.09759 A19 2.09440 0.00085 0.00000 0.00265 0.00268 2.09708 A20 2.09440 0.00092 0.00000 0.00440 0.00436 2.09876 A21 2.09440 0.00032 0.00000 0.00144 0.00146 2.09585 A22 2.09440 -0.00124 0.00000 -0.00584 -0.00582 2.08858 A23 2.09440 -0.00419 0.00000 -0.01417 -0.01415 2.08025 A24 2.09440 0.00320 0.00000 0.01228 0.01227 2.10667 A25 2.09440 0.00098 0.00000 0.00189 0.00188 2.09627 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00334 0.00000 -0.02244 -0.02266 -1.06986 D3 1.04720 0.00334 0.00000 0.02244 0.02266 1.06986 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.070532 0.000450 NO RMS Force 0.014187 0.000300 NO Maximum Displacement 0.339814 0.001800 NO RMS Displacement 0.098269 0.001200 NO Predicted change in Energy=-2.048432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104264 -0.000000 0.124146 2 8 0 0.058581 -0.000000 1.566423 3 6 0 1.305891 -0.000000 2.212123 4 6 0 1.280520 -0.000000 3.598682 5 6 0 2.484632 -0.000000 4.295912 6 6 0 3.700818 0.000000 3.613099 7 6 0 3.709368 0.000000 2.220625 8 6 0 2.509815 0.000000 1.511166 9 1 0 2.519141 0.000000 0.429456 10 1 0 4.650297 0.000000 1.683240 11 1 0 4.634441 0.000000 4.163163 12 1 0 2.470332 -0.000000 5.379000 13 1 0 0.332760 -0.000000 4.123829 14 1 0 -0.937858 -0.000000 -0.183512 15 1 0 0.607111 0.896729 -0.242675 16 1 0 0.607111 -0.896729 -0.242675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443000 0.000000 3 C 2.409057 1.404532 0.000000 4 C 3.668239 2.371332 1.386792 0.000000 5 C 4.803101 3.651826 2.394078 1.391407 0.000000 6 C 5.010788 4.177891 2.774601 2.420341 1.394755 7 C 4.170371 3.708939 2.403492 2.792551 2.409729 8 C 2.776779 2.451857 1.393117 2.422580 2.784860 9 H 2.434100 2.710544 2.156357 3.402672 3.866610 10 H 4.805953 4.593202 3.385966 3.876121 3.393547 11 H 6.069280 5.261326 3.858212 3.401091 2.153904 12 H 5.762965 4.511351 3.374172 2.141304 1.083182 13 H 4.006204 2.572061 2.145135 1.083525 2.158741 14 H 1.086587 2.013743 3.282297 4.384768 5.637257 15 H 1.091574 2.092330 2.705263 4.001703 4.992793 16 H 1.091574 2.092330 2.705263 4.001703 4.992793 6 7 8 9 10 6 C 0.000000 7 C 1.392500 0.000000 8 C 2.415908 1.393650 0.000000 9 H 3.395872 2.150565 1.081750 0.000000 10 H 2.150783 1.083573 2.147387 2.472610 0.000000 11 H 1.083615 2.151560 3.398106 4.291278 2.479974 12 H 2.152324 3.392718 3.868035 4.949785 4.290791 13 H 3.406561 3.876037 3.400820 4.292860 4.959597 14 H 5.994294 5.232263 3.841664 3.510921 5.891709 15 H 5.024156 4.061523 2.738679 2.216245 4.567343 16 H 5.024156 4.061523 2.738679 2.216245 4.567343 11 12 13 14 15 11 H 0.000000 12 H 2.482262 0.000000 13 H 4.301860 2.478844 0.000000 14 H 7.067113 6.523595 4.490841 0.000000 15 H 6.036134 5.989904 4.466066 1.787331 0.000000 16 H 6.036134 5.989904 4.466066 1.787331 1.793458 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.873696 2.041106 0.000000 2 8 0 0.442101 1.860040 0.000000 3 6 0 0.000000 0.526902 0.000000 4 6 0 -1.373382 0.334512 0.000000 5 6 0 -1.873149 -0.964044 -0.000000 6 6 0 -1.008057 -2.058099 -0.000000 7 6 0 0.368527 -1.848169 -0.000000 8 6 0 0.881089 -0.552198 -0.000000 9 1 0 1.950877 -0.391769 -0.000000 10 1 0 1.046825 -2.693180 -0.000000 11 1 0 -1.404900 -3.066434 -0.000000 12 1 0 -2.945078 -1.119776 -0.000000 13 1 0 -2.040663 1.188188 0.000000 14 1 0 2.014116 3.118582 0.000000 15 1 0 2.314837 1.602009 0.896729 16 1 0 2.314837 1.602009 -0.896729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9839876 1.5750158 1.2060653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2863954245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.71D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.983459 0.000000 0.000000 0.181129 Ang= 20.87 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") 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') 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) = -346.875164914 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0044 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 -0.004904946 -0.000000000 0.015290850 2 8 0.021784447 -0.000000000 -0.000069122 3 6 -0.022082750 0.000000000 -0.018424218 4 6 0.004457908 0.000000000 0.006740974 5 6 -0.001532895 -0.000000000 -0.002390856 6 6 0.000988516 -0.000000000 -0.001166302 7 6 -0.001954569 -0.000000000 0.003977822 8 6 0.002917285 0.000000000 0.001599561 9 1 0.001617900 -0.000000000 0.001907092 10 1 -0.000169955 -0.000000000 -0.000215207 11 1 -0.000386832 0.000000000 -0.000140923 12 1 0.000179665 -0.000000000 0.000275084 13 1 -0.000031350 -0.000000000 -0.001650230 14 1 -0.000096633 0.000000000 -0.002010937 15 1 -0.000392895 0.000229243 -0.001861795 16 1 -0.000392895 -0.000229243 -0.001861795 ------------------------------------------------------------------- Cartesian Forces: Max 0.022082750 RMS 0.005927858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018569034 RMS 0.003733462 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.04D-02 DEPred=-2.05D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0496D-01 Trust test= 9.98D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01518 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09832 0.10464 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16415 0.21599 0.22021 0.22537 0.23695 Eigenvalues --- 0.26100 0.31423 0.32414 0.34795 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34901 0.38282 0.38520 0.41722 0.41790 Eigenvalues --- 0.41790 0.48475 RFO step: Lambda=-3.59741688D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.10193. Iteration 1 RMS(Cart)= 0.06322574 RMS(Int)= 0.00163620 Iteration 2 RMS(Cart)= 0.00249050 RMS(Int)= 0.00004054 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00004050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004050 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72688 -0.00973 -0.01098 -0.02833 -0.03931 2.68757 R2 2.05335 0.00066 -0.00066 0.00232 0.00166 2.05501 R3 2.06278 0.00063 0.00030 0.00187 0.00217 2.06495 R4 2.06278 0.00063 0.00030 0.00187 0.00217 2.06495 R5 2.65418 -0.01857 -0.01839 -0.05507 -0.07346 2.58072 R6 2.62066 0.00465 -0.00726 0.01491 0.00766 2.62832 R7 2.63261 0.00166 -0.00605 0.00677 0.00074 2.63335 R8 2.62938 -0.00257 -0.00637 -0.00475 -0.01113 2.61824 R9 2.04757 -0.00077 -0.00125 -0.00195 -0.00320 2.04437 R10 2.63571 -0.00205 -0.00573 -0.00401 -0.00976 2.62595 R11 2.04692 0.00027 -0.00131 0.00135 0.00003 2.04695 R12 2.63144 -0.00303 -0.00616 -0.00637 -0.01255 2.61889 R13 2.04774 -0.00040 -0.00123 -0.00080 -0.00203 2.04570 R14 2.63362 0.00026 -0.00594 0.00265 -0.00329 2.63033 R15 2.04766 -0.00004 -0.00124 0.00034 -0.00090 2.04676 R16 2.04421 -0.00189 -0.00159 -0.00533 -0.00692 2.03729 A1 1.82620 0.00191 -0.00861 0.01918 0.01048 1.83668 A2 1.92886 0.00192 0.00186 0.01162 0.01334 1.94220 A3 1.92886 0.00192 0.00186 0.01162 0.01334 1.94220 A4 1.92481 -0.00206 0.00144 -0.01529 -0.01394 1.91087 A5 1.92481 -0.00206 0.00144 -0.01529 -0.01394 1.91087 A6 1.92807 -0.00146 0.00178 -0.01052 -0.00892 1.91915 A7 2.01682 0.01512 -0.00791 0.06965 0.06175 2.07856 A8 2.03019 -0.00642 -0.00654 -0.02510 -0.03167 1.99852 A9 2.13666 0.01153 0.00431 0.04733 0.05162 2.18828 A10 2.11634 -0.00511 0.00224 -0.02223 -0.01995 2.09639 A11 2.07737 0.00297 -0.00174 0.01582 0.01409 2.09146 A12 2.09507 -0.00298 0.00007 -0.01735 -0.01729 2.07779 A13 2.11075 0.00001 0.00167 0.00153 0.00319 2.11394 A14 2.10515 0.00031 0.00110 -0.00068 0.00039 2.10554 A15 2.08246 0.00003 -0.00122 0.00211 0.00091 2.08337 A16 2.09558 -0.00034 0.00012 -0.00143 -0.00130 2.09428 A17 2.08852 -0.00105 -0.00060 -0.00709 -0.00772 2.08079 A18 2.09759 0.00045 0.00033 0.00300 0.00335 2.10094 A19 2.09708 0.00060 0.00027 0.00409 0.00438 2.10145 A20 2.09876 0.00253 0.00044 0.01104 0.01147 2.11023 A21 2.09585 -0.00099 0.00015 -0.00394 -0.00379 2.09207 A22 2.08858 -0.00154 -0.00059 -0.00710 -0.00769 2.08089 A23 2.08025 0.00035 -0.00144 0.00314 0.00172 2.08197 A24 2.10667 0.00149 0.00125 0.00927 0.01051 2.11717 A25 2.09627 -0.00185 0.00019 -0.01241 -0.01223 2.08405 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06986 -0.00038 -0.00231 -0.00127 -0.00363 -1.07349 D3 1.06986 0.00038 0.00231 0.00127 0.00363 1.07349 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018569 0.000450 NO RMS Force 0.003733 0.000300 NO Maximum Displacement 0.200482 0.001800 NO RMS Displacement 0.062805 0.001200 NO Predicted change in Energy=-2.127799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048916 -0.000000 0.140817 2 8 0 0.117632 -0.000000 1.561357 3 6 0 1.341679 -0.000000 2.166945 4 6 0 1.297584 -0.000000 3.557094 5 6 0 2.477049 -0.000000 4.284083 6 6 0 3.707237 0.000000 3.637860 7 6 0 3.743698 0.000000 2.252481 8 6 0 2.568663 0.000000 1.506356 9 1 0 2.625231 0.000000 0.429752 10 1 0 4.696811 0.000000 1.738017 11 1 0 4.626162 0.000000 4.210108 12 1 0 2.433947 -0.000000 5.366425 13 1 0 0.335655 -0.000000 4.052128 14 1 0 -1.012919 -0.000000 -0.093893 15 1 0 0.514940 0.894885 -0.278765 16 1 0 0.514940 -0.894885 -0.278765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422201 0.000000 3 C 2.403421 1.365660 0.000000 4 C 3.637322 2.318458 1.390847 0.000000 5 C 4.802341 3.602788 2.402360 1.385515 0.000000 6 C 5.060891 4.146942 2.785580 2.411007 1.389592 7 C 4.255648 3.691342 2.403542 2.772272 2.394119 8 C 2.865977 2.451648 1.393510 2.412710 2.779237 9 H 2.592466 2.751106 2.159942 3.397487 3.857178 10 H 4.914670 4.582586 3.382439 3.855359 3.377839 11 H 6.124565 5.229027 3.868118 3.392029 2.150385 12 H 5.744158 4.454645 3.380787 2.136587 1.083201 13 H 3.921807 2.500295 2.136820 1.081835 2.153920 14 H 1.087466 2.004494 3.264279 4.320662 5.598799 15 H 1.092724 2.084399 2.732364 4.015863 5.046808 16 H 1.092724 2.084399 2.732364 4.015863 5.046808 6 7 8 9 10 6 C 0.000000 7 C 1.385859 0.000000 8 C 2.416539 1.391908 0.000000 9 H 3.385661 2.138530 1.078089 0.000000 10 H 2.142116 1.083096 2.140720 2.450103 0.000000 11 H 1.082538 2.147334 3.397583 4.277244 2.473100 12 H 2.146906 3.378180 3.862419 4.940378 4.276202 13 H 3.396938 3.854023 3.386338 4.285297 4.937084 14 H 6.017130 5.303855 3.922821 3.675641 5.996408 15 H 5.131426 4.199155 2.864482 2.399197 4.728243 16 H 5.131426 4.199155 2.864482 2.399197 4.728243 11 12 13 14 15 11 H 0.000000 12 H 2.478482 0.000000 13 H 4.293414 2.475926 0.000000 14 H 7.093916 6.457241 4.359833 0.000000 15 H 6.152475 6.029227 4.426013 1.780266 0.000000 16 H 6.152475 6.029227 4.426013 1.780266 1.789769 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.652943 2.259513 0.000000 2 8 0 0.291283 1.848981 0.000000 3 6 0 0.000000 0.514746 0.000000 4 6 0 -1.359480 0.221028 0.000000 5 6 0 -1.779344 -1.099338 0.000000 6 6 0 -0.854558 -2.136515 -0.000000 7 6 0 0.498447 -1.836544 -0.000000 8 6 0 0.937951 -0.515845 -0.000000 9 1 0 1.996231 -0.310125 -0.000000 10 1 0 1.228324 -2.636780 -0.000000 11 1 0 -1.187350 -3.166631 -0.000000 12 1 0 -2.839932 -1.319512 0.000000 13 1 0 -2.072639 1.034520 0.000000 14 1 0 1.623643 3.346584 0.000000 15 1 0 2.172854 1.908913 0.894885 16 1 0 2.172854 1.908913 -0.894885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0967120 1.5621362 1.2048686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2613125797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.73D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.000000 -0.000000 -0.042452 Ang= -4.87 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") 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') 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) = -346.876807492 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173011 0.000000000 0.003589710 2 8 0.000120049 0.000000000 -0.003240080 3 6 -0.004406795 -0.000000000 -0.002567802 4 6 0.003381400 0.000000000 0.006039242 5 6 -0.003011896 -0.000000000 0.002405307 6 6 0.003361526 0.000000000 0.000142715 7 6 0.001611689 -0.000000000 -0.000178338 8 6 -0.001249287 -0.000000000 -0.000586563 9 1 -0.000600767 0.000000000 -0.002403622 10 1 0.000265294 -0.000000000 -0.000622048 11 1 0.000299781 -0.000000000 0.000051585 12 1 -0.000095989 -0.000000000 0.000484048 13 1 -0.000803857 -0.000000000 -0.000365553 14 1 -0.000093703 0.000000000 -0.001223613 15 1 0.000697784 0.000402927 -0.000762493 16 1 0.000697784 -0.000402927 -0.000762493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039242 RMS 0.001706229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006453153 RMS 0.001644202 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-03 DEPred=-2.13D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9538D-01 Trust test= 7.72D-01 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01511 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09721 0.10357 0.15323 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16061 Eigenvalues --- 0.16274 0.21486 0.22020 0.22702 0.25126 Eigenvalues --- 0.28209 0.31983 0.32852 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34889 Eigenvalues --- 0.35624 0.38293 0.38935 0.41788 0.41790 Eigenvalues --- 0.42065 0.51376 RFO step: Lambda=-3.72950162D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.15778. Iteration 1 RMS(Cart)= 0.02234644 RMS(Int)= 0.00016974 Iteration 2 RMS(Cart)= 0.00028730 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68757 -0.00089 0.00620 -0.01142 -0.00522 2.68235 R2 2.05501 0.00036 -0.00026 0.00113 0.00087 2.05588 R3 2.06495 0.00092 -0.00034 0.00266 0.00232 2.06727 R4 2.06495 0.00092 -0.00034 0.00266 0.00232 2.06727 R5 2.58072 -0.00006 0.01159 -0.01703 -0.00544 2.57528 R6 2.62832 0.00627 -0.00121 0.01350 0.01229 2.64061 R7 2.63335 0.00069 -0.00012 0.00099 0.00087 2.63422 R8 2.61824 0.00084 0.00176 -0.00099 0.00077 2.61902 R9 2.04437 0.00055 0.00050 0.00053 0.00104 2.04541 R10 2.62595 0.00426 0.00154 0.00606 0.00761 2.63355 R11 2.04695 0.00049 -0.00001 0.00105 0.00105 2.04800 R12 2.61889 0.00238 0.00198 0.00161 0.00359 2.62249 R13 2.04570 0.00028 0.00032 0.00014 0.00046 2.04616 R14 2.63033 0.00243 0.00052 0.00356 0.00408 2.63441 R15 2.04676 0.00053 0.00014 0.00096 0.00111 2.04786 R16 2.03729 0.00237 0.00109 0.00405 0.00514 2.04243 A1 1.83668 0.00190 -0.00165 0.01159 0.00993 1.84661 A2 1.94220 0.00010 -0.00210 0.00303 0.00093 1.94313 A3 1.94220 0.00010 -0.00210 0.00303 0.00093 1.94313 A4 1.91087 -0.00052 0.00220 -0.00428 -0.00209 1.90878 A5 1.91087 -0.00052 0.00220 -0.00428 -0.00209 1.90878 A6 1.91915 -0.00097 0.00141 -0.00851 -0.00709 1.91206 A7 2.07856 -0.00510 -0.00974 -0.00492 -0.01466 2.06390 A8 1.99852 0.00645 0.00500 0.01406 0.01906 2.01758 A9 2.18828 -0.00563 -0.00814 -0.00736 -0.01551 2.17277 A10 2.09639 -0.00082 0.00315 -0.00670 -0.00355 2.09283 A11 2.09146 0.00052 -0.00222 0.00494 0.00272 2.09417 A12 2.07779 -0.00097 0.00273 -0.00838 -0.00565 2.07214 A13 2.11394 0.00045 -0.00050 0.00344 0.00293 2.11687 A14 2.10554 -0.00054 -0.00006 -0.00145 -0.00151 2.10403 A15 2.08337 0.00019 -0.00014 0.00044 0.00029 2.08366 A16 2.09428 0.00035 0.00020 0.00101 0.00122 2.09550 A17 2.08079 -0.00010 0.00122 -0.00205 -0.00083 2.07997 A18 2.10094 0.00017 -0.00053 0.00152 0.00099 2.10193 A19 2.10145 -0.00007 -0.00069 0.00052 -0.00017 2.10129 A20 2.11023 0.00037 -0.00181 0.00342 0.00161 2.11184 A21 2.09207 0.00025 0.00060 0.00097 0.00157 2.09364 A22 2.08089 -0.00062 0.00121 -0.00440 -0.00319 2.07771 A23 2.08197 0.00056 -0.00027 0.00184 0.00156 2.08353 A24 2.11717 -0.00102 -0.00166 -0.00229 -0.00394 2.11323 A25 2.08405 0.00046 0.00193 0.00045 0.00238 2.08643 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07349 0.00055 0.00057 0.00332 0.00391 -1.06958 D3 1.07349 -0.00055 -0.00057 -0.00332 -0.00391 1.06958 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.068600 0.001800 NO RMS Displacement 0.022473 0.001200 NO Predicted change in Energy=-2.458437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069140 -0.000000 0.143576 2 8 0 0.105658 -0.000000 1.562546 3 6 0 1.322284 -0.000000 2.176540 4 6 0 1.293511 -0.000000 3.573597 5 6 0 2.479391 -0.000000 4.290864 6 6 0 3.706658 0.000000 3.630572 7 6 0 3.728270 0.000000 2.242981 8 6 0 2.544642 0.000000 1.506468 9 1 0 2.588930 0.000000 0.426566 10 1 0 4.675489 0.000000 1.716539 11 1 0 4.631978 0.000000 4.192891 12 1 0 2.445683 -0.000000 5.374094 13 1 0 0.333818 -0.000000 4.074138 14 1 0 -0.984944 -0.000000 -0.125665 15 1 0 0.548358 0.893658 -0.266854 16 1 0 0.548358 -0.893658 -0.266854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419440 0.000000 3 C 2.388162 1.362780 0.000000 4 C 3.641996 2.335663 1.397353 0.000000 5 C 4.796802 3.616397 2.410240 1.385923 0.000000 6 C 5.038917 4.152582 2.792749 2.413820 1.393617 7 C 4.218617 3.685961 2.406903 2.774633 2.398650 8 C 2.825878 2.439630 1.393971 2.416268 2.785160 9 H 2.535631 2.730768 2.160278 3.403221 3.865850 10 H 4.867511 4.572425 3.384610 3.858295 3.383783 11 H 6.100529 5.235102 3.875532 3.395422 2.154815 12 H 5.745110 4.472541 3.389156 2.137590 1.083755 13 H 3.939464 2.521934 2.139612 1.082382 2.156491 14 H 1.087927 2.009843 3.259364 4.344640 5.613141 15 H 1.093950 2.083581 2.714362 4.012847 5.029940 16 H 1.093950 2.083581 2.714362 4.012847 5.029940 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.421177 1.394068 0.000000 9 H 3.393372 2.144169 1.080810 0.000000 10 H 2.145264 1.083681 2.141176 2.453112 0.000000 11 H 1.082784 2.149149 3.402035 4.284770 2.476734 12 H 2.151726 3.383622 3.868892 4.949602 4.283660 13 H 3.401882 3.856869 3.388314 4.288392 4.940483 14 H 6.010030 5.274929 3.888681 3.616287 5.952665 15 H 5.095431 4.148461 2.815750 2.333107 4.665370 16 H 5.095431 4.148461 2.815750 2.333107 4.665370 11 12 13 14 15 11 H 0.000000 12 H 2.484980 0.000000 13 H 4.299801 2.479892 0.000000 14 H 7.085178 6.482018 4.401986 0.000000 15 H 6.112602 6.018202 4.437213 1.780330 0.000000 16 H 6.112602 6.018202 4.437213 1.780330 1.787316 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.704694 2.199486 -0.000000 2 8 0 0.329101 1.849408 -0.000000 3 6 0 0.000000 0.526963 -0.000000 4 6 0 -1.368694 0.245409 0.000000 5 6 0 -1.805313 -1.069942 0.000000 6 6 0 -0.889457 -2.120359 0.000000 7 6 0 0.468419 -1.833919 0.000000 8 6 0 0.924306 -0.516501 -0.000000 9 1 0 1.987170 -0.320362 -0.000000 10 1 0 1.191690 -2.640916 0.000000 11 1 0 -1.232727 -3.147290 0.000000 12 1 0 -2.869078 -1.277135 0.000000 13 1 0 -2.069472 1.070309 0.000000 14 1 0 1.733637 3.287027 -0.000000 15 1 0 2.211121 1.823142 0.893658 16 1 0 2.211121 1.823142 -0.893658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0713574 1.5692623 1.2076456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2741711716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.73D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999949 -0.000000 -0.000000 0.010117 Ang= 1.16 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") 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') 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) = -346.877056995 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000778641 0.000000000 0.000330425 2 8 -0.001343589 -0.000000000 -0.001145183 3 6 0.000103341 0.000000000 0.000941150 4 6 0.001351655 -0.000000000 0.000972713 5 6 -0.001244119 -0.000000000 0.000104168 6 6 0.000834147 0.000000000 -0.000594107 7 6 0.000620129 0.000000000 0.000351143 8 6 0.000422523 0.000000000 -0.000017653 9 1 0.000098294 0.000000000 -0.000009213 10 1 0.000084574 0.000000000 -0.000128748 11 1 0.000037688 0.000000000 0.000006866 12 1 -0.000029983 0.000000000 0.000007749 13 1 -0.000387961 -0.000000000 -0.000034022 14 1 0.000019676 -0.000000000 -0.000252290 15 1 0.000106133 0.000084798 -0.000266499 16 1 0.000106133 -0.000084798 -0.000266499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351655 RMS 0.000483615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407935 RMS 0.000420164 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-04 DEPred=-2.46D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 8.4853D-01 1.1431D-01 Trust test= 1.01D+00 RLast= 3.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09700 0.10286 0.14820 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.16314 0.21796 0.22056 0.22333 0.25204 Eigenvalues --- 0.28321 0.32101 0.34506 0.34710 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34916 Eigenvalues --- 0.36539 0.38277 0.40362 0.40704 0.41790 Eigenvalues --- 0.45684 0.47764 RFO step: Lambda=-3.30416615D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.00683. Iteration 1 RMS(Cart)= 0.00309544 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.61D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68235 0.00047 -0.00004 0.00077 0.00074 2.68309 R2 2.05588 0.00004 0.00001 0.00008 0.00009 2.05597 R3 2.06727 0.00022 0.00002 0.00069 0.00071 2.06797 R4 2.06727 0.00022 0.00002 0.00069 0.00071 2.06797 R5 2.57528 0.00241 -0.00004 0.00637 0.00634 2.58162 R6 2.64061 0.00067 0.00008 0.00140 0.00148 2.64210 R7 2.63422 0.00101 0.00001 0.00195 0.00196 2.63618 R8 2.61902 -0.00040 0.00001 -0.00129 -0.00128 2.61773 R9 2.04541 0.00033 0.00001 0.00089 0.00090 2.04631 R10 2.63355 0.00101 0.00005 0.00229 0.00235 2.63590 R11 2.04800 0.00001 0.00001 -0.00004 -0.00003 2.04797 R12 2.62249 -0.00022 0.00002 -0.00070 -0.00067 2.62181 R13 2.04616 0.00004 0.00000 0.00004 0.00005 2.04621 R14 2.63441 0.00053 0.00003 0.00100 0.00102 2.63543 R15 2.04786 0.00014 0.00001 0.00033 0.00034 2.04820 R16 2.04243 0.00001 0.00004 0.00019 0.00023 2.04266 A1 1.84661 0.00032 0.00007 0.00135 0.00142 1.84803 A2 1.94313 0.00017 0.00001 0.00109 0.00109 1.94422 A3 1.94313 0.00017 0.00001 0.00109 0.00109 1.94422 A4 1.90878 -0.00019 -0.00001 -0.00083 -0.00084 1.90794 A5 1.90878 -0.00019 -0.00001 -0.00083 -0.00084 1.90794 A6 1.91206 -0.00028 -0.00005 -0.00182 -0.00187 1.91019 A7 2.06390 0.00124 -0.00010 0.00276 0.00266 2.06656 A8 2.01758 0.00046 0.00013 0.00231 0.00244 2.02002 A9 2.17277 0.00021 -0.00011 -0.00006 -0.00016 2.17261 A10 2.09283 -0.00066 -0.00002 -0.00225 -0.00228 2.09056 A11 2.09417 0.00027 0.00002 0.00084 0.00086 2.09503 A12 2.07214 -0.00035 -0.00004 -0.00185 -0.00189 2.07025 A13 2.11687 0.00008 0.00002 0.00101 0.00103 2.11790 A14 2.10403 0.00019 -0.00001 0.00070 0.00069 2.10471 A15 2.08366 -0.00013 0.00000 -0.00064 -0.00064 2.08302 A16 2.09550 -0.00007 0.00001 -0.00006 -0.00005 2.09545 A17 2.07997 -0.00005 -0.00001 -0.00037 -0.00037 2.07960 A18 2.10193 0.00004 0.00001 0.00030 0.00030 2.10224 A19 2.10129 0.00001 -0.00000 0.00007 0.00007 2.10135 A20 2.11184 -0.00015 0.00001 -0.00070 -0.00069 2.11115 A21 2.09364 0.00015 0.00001 0.00090 0.00091 2.09455 A22 2.07771 0.00000 -0.00002 -0.00020 -0.00022 2.07748 A23 2.08353 0.00041 0.00001 0.00178 0.00179 2.08531 A24 2.11323 -0.00010 -0.00003 -0.00049 -0.00051 2.11272 A25 2.08643 -0.00030 0.00002 -0.00129 -0.00127 2.08515 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06958 0.00006 0.00003 0.00040 0.00043 -1.06915 D3 1.06958 -0.00006 -0.00003 -0.00040 -0.00043 1.06915 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.008440 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-1.653622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065392 -0.000000 0.140938 2 8 0 0.103616 -0.000000 1.560254 3 6 0 1.322334 -0.000000 2.177544 4 6 0 1.294906 -0.000000 3.575413 5 6 0 2.480286 -0.000000 4.292194 6 6 0 3.709027 0.000000 3.632023 7 6 0 3.730917 0.000000 2.244793 8 6 0 2.546472 0.000000 1.508568 9 1 0 2.591617 0.000000 0.428580 10 1 0 4.677921 0.000000 1.717593 11 1 0 4.634215 0.000000 4.194606 12 1 0 2.446009 -0.000000 5.375389 13 1 0 0.334333 -0.000000 4.075295 14 1 0 -0.988676 -0.000000 -0.128553 15 1 0 0.544428 0.893372 -0.271320 16 1 0 0.544428 -0.893372 -0.271320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419831 0.000000 3 C 2.393254 1.366133 0.000000 4 C 3.647920 2.340948 1.398138 0.000000 5 C 4.802566 3.621057 2.410933 1.385244 0.000000 6 C 5.046161 4.158270 2.794962 2.414784 1.394858 7 C 4.226378 3.691328 2.409521 2.775734 2.399152 8 C 2.833049 2.443402 1.395007 2.416251 2.784413 9 H 2.542547 2.733283 2.161008 3.403530 3.865218 10 H 4.874553 4.577010 3.386964 3.859571 3.384992 11 H 6.107893 5.240814 3.877769 3.396230 2.156138 12 H 5.750375 4.476836 3.389522 2.136575 1.083737 13 H 3.943538 2.525601 2.139534 1.082859 2.156887 14 H 1.087973 2.011261 3.264789 4.351334 5.619315 15 H 1.094324 2.084968 2.720328 4.019787 5.036995 16 H 1.094324 2.084968 2.720328 4.019787 5.036995 6 7 8 9 10 6 C 0.000000 7 C 1.387403 0.000000 8 C 2.420866 1.394610 0.000000 9 H 3.392735 2.143976 1.080931 0.000000 10 H 2.145646 1.083862 2.141674 2.452391 0.000000 11 H 1.082808 2.148888 3.401981 4.284292 2.477398 12 H 2.152798 3.384025 3.868126 4.948952 4.284963 13 H 3.403682 3.858435 3.388458 4.288807 4.942218 14 H 6.017502 5.282738 3.895822 3.623381 5.959746 15 H 5.103811 4.157240 2.823879 2.340717 4.673292 16 H 5.103811 4.157240 2.823879 2.340717 4.673292 11 12 13 14 15 11 H 0.000000 12 H 2.486462 0.000000 13 H 4.301537 2.479803 0.000000 14 H 7.092715 6.487714 4.407118 0.000000 15 H 6.121190 6.024902 4.442444 1.780141 0.000000 16 H 6.121190 6.024902 4.442444 1.780141 1.786744 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.709658 2.201713 0.000000 2 8 0 0.333634 1.851746 0.000000 3 6 0 -0.000000 0.526979 0.000000 4 6 0 -1.369567 0.245775 0.000000 5 6 0 -1.807593 -1.068391 0.000000 6 6 0 -0.892943 -2.121504 -0.000000 7 6 0 0.465027 -1.837242 -0.000000 8 6 0 0.922224 -0.519704 -0.000000 9 1 0 1.985624 -0.325813 -0.000000 10 1 0 1.187903 -2.644836 -0.000000 11 1 0 -1.237881 -3.147901 -0.000000 12 1 0 -2.871726 -1.273590 0.000000 13 1 0 -2.068787 1.072622 0.000000 14 1 0 1.740312 3.289254 0.000000 15 1 0 2.217321 1.825270 0.893372 16 1 0 2.217321 1.825270 -0.893372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0694988 1.5647105 1.2048372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9915040775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.74D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000692 Ang= 0.08 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") 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') 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) = -346.877070541 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000029773 0.000000000 0.000249085 2 8 0.000428195 -0.000000000 0.000222289 3 6 -0.000119495 -0.000000000 -0.000277709 4 6 -0.000018271 -0.000000000 -0.000134167 5 6 -0.000121015 0.000000000 -0.000017040 6 6 0.000060221 0.000000000 -0.000082821 7 6 0.000090028 0.000000000 0.000104448 8 6 -0.000310935 -0.000000000 -0.000017657 9 1 -0.000005864 0.000000000 -0.000017658 10 1 -0.000032735 0.000000000 -0.000043778 11 1 -0.000028052 -0.000000000 0.000057193 12 1 0.000027760 -0.000000000 0.000012744 13 1 -0.000053071 0.000000000 0.000003887 14 1 -0.000001813 0.000000000 -0.000001072 15 1 0.000027637 -0.000001044 -0.000028872 16 1 0.000027637 0.000001044 -0.000028872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428195 RMS 0.000108129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643151 RMS 0.000098711 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-05 DEPred=-1.65D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-03 DXNew= 8.4853D-01 2.9731D-02 Trust test= 8.19D-01 RLast= 9.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09630 0.10271 0.13940 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16065 Eigenvalues --- 0.16317 0.21789 0.22060 0.22213 0.25191 Eigenvalues --- 0.29972 0.32382 0.34314 0.34753 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34871 0.35011 Eigenvalues --- 0.36576 0.38328 0.39702 0.41042 0.41904 Eigenvalues --- 0.46937 0.52648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.60060760D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90026 0.09974 Iteration 1 RMS(Cart)= 0.00053456 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.15D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68309 -0.00019 -0.00007 -0.00046 -0.00053 2.68256 R2 2.05597 0.00000 -0.00001 0.00003 0.00002 2.05599 R3 2.06797 0.00002 -0.00007 0.00016 0.00009 2.06807 R4 2.06797 0.00002 -0.00007 0.00016 0.00009 2.06807 R5 2.58162 -0.00064 -0.00063 -0.00091 -0.00154 2.58008 R6 2.64210 -0.00017 -0.00015 -0.00006 -0.00021 2.64189 R7 2.63618 -0.00025 -0.00020 -0.00019 -0.00039 2.63579 R8 2.61773 -0.00007 0.00013 -0.00033 -0.00020 2.61753 R9 2.04631 0.00005 -0.00009 0.00025 0.00016 2.04647 R10 2.63590 0.00005 -0.00023 0.00047 0.00024 2.63614 R11 2.04797 0.00001 0.00000 0.00004 0.00004 2.04801 R12 2.62181 0.00001 0.00007 -0.00006 0.00001 2.62182 R13 2.04621 0.00001 -0.00000 0.00002 0.00002 2.04623 R14 2.63543 0.00008 -0.00010 0.00036 0.00026 2.63569 R15 2.04820 -0.00001 -0.00003 0.00004 0.00001 2.04821 R16 2.04266 0.00002 -0.00002 0.00006 0.00004 2.04270 A1 1.84803 0.00000 -0.00014 0.00045 0.00031 1.84834 A2 1.94422 0.00002 -0.00011 0.00027 0.00016 1.94438 A3 1.94422 0.00002 -0.00011 0.00027 0.00016 1.94438 A4 1.90794 0.00000 0.00008 -0.00015 -0.00007 1.90787 A5 1.90794 0.00000 0.00008 -0.00015 -0.00007 1.90787 A6 1.91019 -0.00004 0.00019 -0.00066 -0.00047 1.90972 A7 2.06656 -0.00021 -0.00027 0.00004 -0.00023 2.06633 A8 2.02002 -0.00015 -0.00024 -0.00021 -0.00045 2.01957 A9 2.17261 -0.00001 0.00002 0.00014 0.00016 2.17277 A10 2.09056 0.00016 0.00023 0.00007 0.00029 2.09085 A11 2.09503 -0.00003 -0.00009 0.00003 -0.00005 2.09498 A12 2.07025 -0.00000 0.00019 -0.00038 -0.00019 2.07006 A13 2.11790 0.00004 -0.00010 0.00034 0.00024 2.11814 A14 2.10471 -0.00002 -0.00007 0.00005 -0.00002 2.10469 A15 2.08302 0.00004 0.00006 0.00010 0.00017 2.08319 A16 2.09545 -0.00002 0.00000 -0.00015 -0.00014 2.09531 A17 2.07960 -0.00002 0.00004 -0.00007 -0.00003 2.07957 A18 2.10224 -0.00006 -0.00003 -0.00031 -0.00034 2.10190 A19 2.10135 0.00007 -0.00001 0.00037 0.00036 2.10172 A20 2.11115 -0.00004 0.00007 -0.00014 -0.00007 2.11108 A21 2.09455 0.00007 -0.00009 0.00045 0.00036 2.09491 A22 2.07748 -0.00004 0.00002 -0.00031 -0.00029 2.07719 A23 2.08531 -0.00006 -0.00018 0.00006 -0.00012 2.08520 A24 2.11272 0.00002 0.00005 0.00003 0.00008 2.11280 A25 2.08515 0.00003 0.00013 -0.00009 0.00004 2.08519 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06915 0.00001 -0.00004 0.00024 0.00019 -1.06896 D3 1.06915 -0.00001 0.00004 -0.00024 -0.00019 1.06896 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001583 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-8.003097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065835 -0.000000 0.141776 2 8 0 0.104174 -0.000000 1.560808 3 6 0 1.322358 -0.000000 2.177345 4 6 0 1.294743 -0.000000 3.575098 5 6 0 2.479972 0.000000 4.291921 6 6 0 3.708864 0.000000 3.631765 7 6 0 3.730799 0.000000 2.244530 8 6 0 2.546211 0.000000 1.508276 9 1 0 2.591276 0.000000 0.428265 10 1 0 4.677633 0.000000 1.717018 11 1 0 4.633837 0.000000 4.194721 12 1 0 2.445785 -0.000000 5.375140 13 1 0 0.333932 -0.000000 4.074709 14 1 0 -0.988183 -0.000000 -0.127955 15 1 0 0.544994 0.893263 -0.270707 16 1 0 0.544994 -0.893263 -0.270707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419550 0.000000 3 C 2.392152 1.365318 0.000000 4 C 3.646631 2.339834 1.398026 0.000000 5 C 4.801225 3.619862 2.410705 1.385137 0.000000 6 C 5.044966 4.157242 2.794771 2.414786 1.394984 7 C 4.225344 3.690513 2.409377 2.775748 2.399245 8 C 2.831888 2.442603 1.394801 2.416180 2.784433 9 H 2.541639 2.732825 2.160888 3.403463 3.865259 10 H 4.873404 4.576126 3.386704 3.859586 3.385238 11 H 6.106800 5.239786 3.877589 3.396098 2.156057 12 H 5.749110 4.475743 3.389392 2.136598 1.083758 13 H 3.942060 2.524379 2.139387 1.082945 2.157005 14 H 1.087984 2.011259 3.263895 4.350213 5.618132 15 H 1.094374 2.084871 2.719407 4.018739 5.035835 16 H 1.094374 2.084871 2.719407 4.018739 5.035835 6 7 8 9 10 6 C 0.000000 7 C 1.387409 0.000000 8 C 2.420943 1.394746 0.000000 9 H 3.392847 2.144138 1.080951 0.000000 10 H 2.145873 1.083865 2.141619 2.452298 0.000000 11 H 1.082818 2.149122 3.402230 4.284652 2.478090 12 H 2.152841 3.384077 3.868168 4.949014 4.285207 13 H 3.403875 3.858531 3.388327 4.288608 4.942312 14 H 6.016456 5.281806 3.894765 3.622418 5.958640 15 H 5.102674 4.156162 2.822688 2.339605 4.672009 16 H 5.102674 4.156162 2.822688 2.339605 4.672009 11 12 13 14 15 11 H 0.000000 12 H 2.486154 0.000000 13 H 4.301580 2.480131 0.000000 14 H 7.091730 6.486616 4.405720 0.000000 15 H 6.120180 6.023829 4.441295 1.780149 0.000000 16 H 6.120180 6.023829 4.441295 1.780149 1.786525 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.708115 2.201753 -0.000000 2 8 0 0.332524 1.851224 -0.000000 3 6 0 0.000000 0.527019 -0.000000 4 6 0 -1.369391 0.245513 -0.000000 5 6 0 -1.807000 -1.068679 0.000000 6 6 0 -0.891940 -2.121601 0.000000 7 6 0 0.465938 -1.836877 0.000000 8 6 0 0.922641 -0.519022 0.000000 9 1 0 1.985974 -0.324653 0.000000 10 1 0 1.189383 -2.643965 0.000000 11 1 0 -1.236906 -3.148000 0.000000 12 1 0 -2.871061 -1.274367 0.000000 13 1 0 -2.068706 1.072392 -0.000000 14 1 0 1.738608 3.289310 -0.000000 15 1 0 2.216166 1.825428 0.893263 16 1 0 2.216166 1.825428 -0.893263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0696257 1.5655288 1.2053272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0407985966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.74D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000202 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") 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') 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) = -346.877071372 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.000006430 0.000000000 0.000015861 2 8 -0.000037954 0.000000000 -0.000029642 3 6 0.000110721 -0.000000000 -0.000035697 4 6 -0.000006708 0.000000000 0.000026821 5 6 -0.000025552 0.000000000 0.000003557 6 6 0.000007549 0.000000000 -0.000062498 7 6 0.000026179 0.000000000 0.000069762 8 6 -0.000080637 -0.000000000 -0.000010546 9 1 0.000005737 0.000000000 0.000007809 10 1 -0.000016731 0.000000000 -0.000008765 11 1 -0.000015575 0.000000000 0.000020166 12 1 0.000021987 0.000000000 -0.000000639 13 1 0.000006763 0.000000000 -0.000008343 14 1 0.000002279 -0.000000000 0.000011823 15 1 0.000004187 0.000000156 0.000000165 16 1 0.000004187 -0.000000156 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110721 RMS 0.000027227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063979 RMS 0.000013801 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.31D-07 DEPred=-8.00D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.13D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09604 0.10268 0.13517 0.15632 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16064 Eigenvalues --- 0.16389 0.21856 0.22018 0.22284 0.25193 Eigenvalues --- 0.29030 0.32635 0.34400 0.34752 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.34925 0.35092 Eigenvalues --- 0.36756 0.38195 0.39449 0.41414 0.42626 Eigenvalues --- 0.47695 0.52944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.16124666D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08135 -0.08219 0.00084 Iteration 1 RMS(Cart)= 0.00008276 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68256 -0.00003 -0.00004 -0.00006 -0.00010 2.68246 R2 2.05599 -0.00001 0.00000 -0.00002 -0.00001 2.05598 R3 2.06807 0.00000 0.00001 0.00000 0.00001 2.06808 R4 2.06807 0.00000 0.00001 0.00000 0.00001 2.06808 R5 2.58008 0.00003 -0.00013 0.00019 0.00006 2.58014 R6 2.64189 0.00002 -0.00002 0.00007 0.00005 2.64194 R7 2.63579 -0.00006 -0.00003 -0.00013 -0.00016 2.63563 R8 2.61753 -0.00001 -0.00002 -0.00002 -0.00004 2.61749 R9 2.04647 -0.00001 0.00001 -0.00003 -0.00002 2.04645 R10 2.63614 -0.00001 0.00002 -0.00002 -0.00000 2.63614 R11 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R12 2.62182 -0.00004 0.00000 -0.00009 -0.00009 2.62173 R13 2.04623 -0.00000 0.00000 -0.00001 -0.00001 2.04622 R14 2.63569 0.00002 0.00002 0.00005 0.00007 2.63576 R15 2.04821 -0.00001 0.00000 -0.00003 -0.00003 2.04818 R16 2.04270 -0.00001 0.00000 -0.00002 -0.00002 2.04268 A1 1.84834 -0.00001 0.00002 -0.00009 -0.00006 1.84827 A2 1.94438 0.00000 0.00001 -0.00000 0.00001 1.94438 A3 1.94438 0.00000 0.00001 -0.00000 0.00001 1.94438 A4 1.90787 0.00001 -0.00000 0.00005 0.00004 1.90791 A5 1.90787 0.00001 -0.00000 0.00005 0.00004 1.90791 A6 1.90972 -0.00000 -0.00004 0.00000 -0.00004 1.90968 A7 2.06633 0.00000 -0.00002 0.00002 0.00000 2.06634 A8 2.01957 -0.00002 -0.00004 -0.00006 -0.00010 2.01947 A9 2.17277 0.00001 0.00001 0.00002 0.00003 2.17280 A10 2.09085 0.00001 0.00003 0.00004 0.00007 2.09091 A11 2.09498 -0.00001 -0.00001 -0.00002 -0.00002 2.09496 A12 2.07006 -0.00000 -0.00001 -0.00002 -0.00003 2.07003 A13 2.11814 0.00001 0.00002 0.00003 0.00005 2.11820 A14 2.10469 -0.00001 -0.00000 -0.00003 -0.00003 2.10466 A15 2.08319 0.00003 0.00001 0.00015 0.00016 2.08335 A16 2.09531 -0.00002 -0.00001 -0.00012 -0.00013 2.09518 A17 2.07957 0.00001 -0.00000 0.00003 0.00003 2.07959 A18 2.10190 -0.00003 -0.00003 -0.00017 -0.00019 2.10171 A19 2.10172 0.00002 0.00003 0.00014 0.00017 2.10189 A20 2.11108 0.00001 -0.00001 0.00002 0.00002 2.11110 A21 2.09491 0.00001 0.00003 0.00008 0.00011 2.09502 A22 2.07719 -0.00002 -0.00002 -0.00010 -0.00012 2.07707 A23 2.08520 -0.00001 -0.00001 -0.00004 -0.00006 2.08514 A24 2.11280 0.00001 0.00001 0.00006 0.00007 2.11287 A25 2.08519 -0.00000 0.00000 -0.00002 -0.00001 2.08518 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06896 0.00000 0.00002 0.00000 0.00002 -1.06894 D3 1.06896 -0.00000 -0.00002 -0.00000 -0.00002 1.06894 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.517060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.398 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3948 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9019 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4045 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4045 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3129 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3129 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3921 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7127 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.4905 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7969 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0336 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.6057 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3607 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5901 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3577 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0522 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1504 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.43 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4196 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9562 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0295 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0143 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4729 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0544 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4727 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2468 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2468 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 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 0.065835 -0.000000 0.141776 2 8 0 0.104174 -0.000000 1.560808 3 6 0 1.322358 -0.000000 2.177345 4 6 0 1.294743 -0.000000 3.575098 5 6 0 2.479972 0.000000 4.291921 6 6 0 3.708864 0.000000 3.631765 7 6 0 3.730799 0.000000 2.244530 8 6 0 2.546211 0.000000 1.508276 9 1 0 2.591276 0.000000 0.428265 10 1 0 4.677633 0.000000 1.717018 11 1 0 4.633837 0.000000 4.194721 12 1 0 2.445785 0.000000 5.375140 13 1 0 0.333932 -0.000000 4.074709 14 1 0 -0.988183 -0.000000 -0.127955 15 1 0 0.544994 0.893263 -0.270707 16 1 0 0.544994 -0.893263 -0.270707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419550 0.000000 3 C 2.392152 1.365318 0.000000 4 C 3.646631 2.339834 1.398026 0.000000 5 C 4.801225 3.619862 2.410705 1.385137 0.000000 6 C 5.044966 4.157242 2.794771 2.414786 1.394984 7 C 4.225344 3.690513 2.409377 2.775748 2.399245 8 C 2.831888 2.442603 1.394801 2.416180 2.784433 9 H 2.541639 2.732825 2.160888 3.403463 3.865259 10 H 4.873404 4.576126 3.386704 3.859586 3.385238 11 H 6.106800 5.239786 3.877589 3.396098 2.156057 12 H 5.749110 4.475743 3.389392 2.136598 1.083758 13 H 3.942060 2.524379 2.139387 1.082945 2.157005 14 H 1.087984 2.011259 3.263895 4.350213 5.618132 15 H 1.094374 2.084871 2.719407 4.018739 5.035835 16 H 1.094374 2.084871 2.719407 4.018739 5.035835 6 7 8 9 10 6 C 0.000000 7 C 1.387409 0.000000 8 C 2.420943 1.394746 0.000000 9 H 3.392847 2.144138 1.080951 0.000000 10 H 2.145873 1.083865 2.141619 2.452298 0.000000 11 H 1.082818 2.149122 3.402230 4.284652 2.478090 12 H 2.152841 3.384077 3.868168 4.949014 4.285207 13 H 3.403875 3.858531 3.388327 4.288608 4.942312 14 H 6.016456 5.281806 3.894765 3.622418 5.958640 15 H 5.102674 4.156162 2.822688 2.339605 4.672009 16 H 5.102674 4.156162 2.822688 2.339605 4.672009 11 12 13 14 15 11 H 0.000000 12 H 2.486154 0.000000 13 H 4.301580 2.480131 0.000000 14 H 7.091730 6.486616 4.405720 0.000000 15 H 6.120180 6.023829 4.441295 1.780149 0.000000 16 H 6.120180 6.023829 4.441295 1.780149 1.786525 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.708115 2.201753 0.000000 2 8 0 0.332524 1.851224 0.000000 3 6 0 0.000000 0.527019 0.000000 4 6 0 -1.369391 0.245513 -0.000000 5 6 0 -1.807000 -1.068679 -0.000000 6 6 0 -0.891940 -2.121601 -0.000000 7 6 0 0.465938 -1.836877 -0.000000 8 6 0 0.922641 -0.519022 0.000000 9 1 0 1.985974 -0.324653 0.000000 10 1 0 1.189383 -2.643965 -0.000000 11 1 0 -1.236906 -3.148000 -0.000000 12 1 0 -2.871061 -1.274367 -0.000000 13 1 0 -2.068706 1.072392 -0.000000 14 1 0 1.738608 3.289310 0.000000 15 1 0 2.216166 1.825428 0.893263 16 1 0 2.216166 1.825428 -0.893263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0696257 1.5655288 1.2053272 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15782 -10.23520 -10.22713 -10.17654 -10.17525 Alpha occ. eigenvalues -- -10.17362 -10.16958 -10.16747 -1.07186 -0.85721 Alpha occ. eigenvalues -- -0.76247 -0.75127 -0.70071 -0.61496 -0.59588 Alpha occ. eigenvalues -- -0.54282 -0.49074 -0.48512 -0.47532 -0.45114 Alpha occ. eigenvalues -- -0.42927 -0.41940 -0.38466 -0.37265 -0.36373 Alpha occ. eigenvalues -- -0.33406 -0.32785 -0.25925 -0.22838 Alpha virt. eigenvalues -- -0.01616 -0.00167 0.00061 0.01420 0.02237 Alpha virt. eigenvalues -- 0.03510 0.03912 0.04439 0.05019 0.06969 Alpha virt. eigenvalues -- 0.07260 0.07427 0.08782 0.09158 0.10935 Alpha virt. eigenvalues -- 0.11598 0.12678 0.13011 0.13367 0.14312 Alpha virt. eigenvalues -- 0.14814 0.15210 0.15224 0.15750 0.17604 Alpha virt. eigenvalues -- 0.17893 0.18322 0.19732 0.20326 0.20545 Alpha virt. eigenvalues -- 0.20996 0.21383 0.22064 0.22605 0.23239 Alpha virt. eigenvalues -- 0.24129 0.24313 0.25436 0.25983 0.27010 Alpha virt. eigenvalues -- 0.27446 0.28336 0.31144 0.32108 0.33159 Alpha virt. eigenvalues -- 0.34873 0.35536 0.36875 0.38288 0.41801 Alpha virt. eigenvalues -- 0.43704 0.46934 0.48694 0.49818 0.51592 Alpha virt. eigenvalues -- 0.51783 0.52244 0.53093 0.53130 0.53557 Alpha virt. eigenvalues -- 0.55299 0.57323 0.57711 0.58688 0.59643 Alpha virt. eigenvalues -- 0.61067 0.61851 0.63275 0.63924 0.64653 Alpha virt. eigenvalues -- 0.64813 0.67529 0.68065 0.69505 0.70674 Alpha virt. eigenvalues -- 0.72464 0.72716 0.74287 0.76966 0.77020 Alpha virt. eigenvalues -- 0.78631 0.79056 0.80196 0.81763 0.82935 Alpha virt. eigenvalues -- 0.83885 0.84720 0.85096 0.86458 0.87182 Alpha virt. eigenvalues -- 0.89155 0.91116 0.97232 0.99900 1.00323 Alpha virt. eigenvalues -- 1.04710 1.05295 1.10191 1.12675 1.14798 Alpha virt. eigenvalues -- 1.15429 1.17305 1.19199 1.22467 1.23793 Alpha virt. eigenvalues -- 1.24379 1.28992 1.30401 1.30869 1.32412 Alpha virt. eigenvalues -- 1.34466 1.35142 1.36341 1.38620 1.40682 Alpha virt. eigenvalues -- 1.43384 1.48553 1.50994 1.51525 1.53572 Alpha virt. eigenvalues -- 1.56605 1.57280 1.58774 1.62832 1.64687 Alpha virt. eigenvalues -- 1.66538 1.67244 1.77842 1.79503 1.80304 Alpha virt. eigenvalues -- 1.83229 1.89533 1.91196 1.93073 1.99825 Alpha virt. eigenvalues -- 2.05319 2.05872 2.16013 2.16014 2.22812 Alpha virt. eigenvalues -- 2.24500 2.24728 2.30191 2.32102 2.34725 Alpha virt. eigenvalues -- 2.37676 2.39081 2.40983 2.50297 2.62384 Alpha virt. eigenvalues -- 2.63463 2.63756 2.64109 2.66208 2.67226 Alpha virt. eigenvalues -- 2.74423 2.75212 2.75731 2.77896 2.79867 Alpha virt. eigenvalues -- 2.84205 2.84565 2.85390 2.87601 2.89802 Alpha virt. eigenvalues -- 2.98079 2.98708 3.05467 3.05939 3.10750 Alpha virt. eigenvalues -- 3.12002 3.13206 3.17555 3.17954 3.22269 Alpha virt. eigenvalues -- 3.25381 3.26562 3.27829 3.29306 3.30665 Alpha virt. eigenvalues -- 3.32091 3.34802 3.35042 3.38266 3.39747 Alpha virt. eigenvalues -- 3.40187 3.44090 3.47449 3.48807 3.56059 Alpha virt. eigenvalues -- 3.57660 3.58905 3.59584 3.60124 3.60307 Alpha virt. eigenvalues -- 3.62735 3.66255 3.74061 3.74904 3.75851 Alpha virt. eigenvalues -- 3.76981 3.82502 3.85385 3.88518 3.91516 Alpha virt. eigenvalues -- 3.93728 3.94851 3.95797 3.97953 4.04448 Alpha virt. eigenvalues -- 4.12868 4.16640 4.25204 4.44614 4.54634 Alpha virt. eigenvalues -- 4.63024 4.81032 4.84226 5.03294 5.26952 Alpha virt. eigenvalues -- 5.49968 5.89780 6.98286 7.03681 7.07895 Alpha virt. eigenvalues -- 7.44365 7.51246 23.67077 23.98731 24.00434 Alpha virt. eigenvalues -- 24.00952 24.10858 24.11440 24.14352 50.04770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857834 0.193701 -0.095674 0.139582 0.013389 0.002531 2 O 0.193701 8.421437 0.483500 -0.622095 -0.007275 -0.024729 3 C -0.095674 0.483500 5.925188 0.011204 0.046503 -0.426678 4 C 0.139582 -0.622095 0.011204 7.260659 0.414662 0.195478 5 C 0.013389 -0.007275 0.046503 0.414662 5.160761 0.368100 6 C 0.002531 -0.024729 -0.426678 0.195478 0.368100 5.137427 7 C -0.044821 0.035791 -0.068677 -0.494674 0.156175 0.429532 8 C -0.162011 0.087668 0.048275 -1.109045 -0.378372 0.030642 9 H 0.002688 -0.008658 -0.128164 0.000456 -0.006488 0.031659 10 H 0.000579 -0.000338 0.007749 -0.018139 0.033222 -0.051642 11 H 0.000164 0.000255 -0.007311 0.026847 -0.082623 0.442098 12 H 0.000124 -0.000568 0.023949 -0.071336 0.432515 -0.070440 13 H -0.000037 0.005077 -0.052803 0.430895 -0.091989 0.023407 14 H 0.405725 -0.053101 0.025352 0.011638 0.000766 -0.000224 15 H 0.414731 -0.032750 -0.048537 -0.007359 -0.001338 0.001561 16 H 0.414731 -0.032750 -0.048537 -0.007359 -0.001338 0.001561 7 8 9 10 11 12 1 C -0.044821 -0.162011 0.002688 0.000579 0.000164 0.000124 2 O 0.035791 0.087668 -0.008658 -0.000338 0.000255 -0.000568 3 C -0.068677 0.048275 -0.128164 0.007749 -0.007311 0.023949 4 C -0.494674 -1.109045 0.000456 -0.018139 0.026847 -0.071336 5 C 0.156175 -0.378372 -0.006488 0.033222 -0.082623 0.432515 6 C 0.429532 0.030642 0.031659 -0.051642 0.442098 -0.070440 7 C 5.583579 0.367983 -0.030179 0.424355 -0.087491 0.025811 8 C 0.367983 6.483915 0.473942 -0.063209 0.045404 -0.006624 9 H -0.030179 0.473942 0.590090 -0.006601 -0.000430 0.000111 10 H 0.424355 -0.063209 -0.006601 0.598835 -0.005704 -0.000477 11 H -0.087491 0.045404 -0.000430 -0.005704 0.594813 -0.005484 12 H 0.025811 -0.006624 0.000111 -0.000477 -0.005484 0.596103 13 H -0.011265 0.042720 -0.000376 0.000105 -0.000388 -0.006568 14 H -0.002603 -0.017965 0.000250 -0.000002 -0.000000 -0.000001 15 H 0.013963 0.033809 -0.001397 0.000041 0.000000 -0.000001 16 H 0.013963 0.033809 -0.001397 0.000041 0.000000 -0.000001 13 14 15 16 1 C -0.000037 0.405725 0.414731 0.414731 2 O 0.005077 -0.053101 -0.032750 -0.032750 3 C -0.052803 0.025352 -0.048537 -0.048537 4 C 0.430895 0.011638 -0.007359 -0.007359 5 C -0.091989 0.000766 -0.001338 -0.001338 6 C 0.023407 -0.000224 0.001561 0.001561 7 C -0.011265 -0.002603 0.013963 0.013963 8 C 0.042720 -0.017965 0.033809 0.033809 9 H -0.000376 0.000250 -0.001397 -0.001397 10 H 0.000105 -0.000002 0.000041 0.000041 11 H -0.000388 -0.000000 0.000000 0.000000 12 H -0.006568 -0.000001 -0.000001 -0.000001 13 H 0.571594 -0.000080 0.000103 0.000103 14 H -0.000080 0.551090 -0.028145 -0.028145 15 H 0.000103 -0.028145 0.576169 -0.051421 16 H 0.000103 -0.028145 -0.051421 0.576169 Mulliken charges: 1 1 C -0.143236 2 O -0.445163 3 C 0.304659 4 C -0.161416 5 C -0.056670 6 C -0.090284 7 C -0.311445 8 C 0.089058 9 H 0.084495 10 H 0.081184 11 H 0.079847 12 H 0.082885 13 H 0.089501 14 H 0.135444 15 H 0.130571 16 H 0.130571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253349 2 O -0.445163 3 C 0.304659 4 C -0.071914 5 C 0.026215 6 C -0.010437 7 C -0.230261 8 C 0.173553 Electronic spatial extent (au): = 980.1257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3283 Y= 0.1337 Z= -0.0000 Tot= 1.3350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3316 YY= -44.7595 ZZ= -51.6577 XY= 3.0759 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5847 YY= 1.1567 ZZ= -5.7414 XY= 3.0759 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9236 YYY= 6.6055 ZZZ= -0.0000 XYY= 8.1971 XXY= 6.9143 XXZ= 0.0000 XZZ= 3.8745 YZZ= 7.6913 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.3453 YYYY= -717.9052 ZZZZ= -67.4100 XXXY= -123.7146 XXXZ= 0.0000 YYYX= -109.2306 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -188.4500 XXZZ= -101.3400 YYZZ= -151.4094 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -46.0924 N-N= 3.460407985966D+02 E-N=-1.499582530240D+03 KE= 3.454258646529D+02 Symmetry A' KE= 3.323336545479D+02 Symmetry A" KE= 1.309221010501D+01 B after Tr= -0.012962 0.000000 0.016703 Rot= 1.000000 0.000000 0.000355 0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,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 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41954959 B2=1.36531789 B3=1.39802566 B4=1.38513664 B5=1.39498404 B6=1.3874086 B7=1.39480073 B8=1.08095102 B9=1.08386495 B10=1.08281819 B11=1.08375838 B12=1.08294477 B13=1.08798411 B14=1.09437371 B15=1.09437371 A1=118.39210417 A2=115.71266254 A3=120.03357289 A4=120.59005643 A5=119.15040704 A6=119.79686384 A7=121.05440055 A8=119.01432418 A9=120.43001164 A10=120.05222013 A11=121.36069214 A12=105.90193884 A13=111.40451196 A14=111.40451196 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-61.2468484 D13=61.2468484 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H8O1\ESSELMAN\24-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H8O anisole\\0,1\C,0.065835 0947,0.,0.1417757981\O,0.1041735074,0.,1.5608075786\C,1.3223583798,0., 2.1773451337\C,1.2947430941,0.,3.5750980207\C,2.4799723948,0.,4.291920 8804\C,3.7088639452,0.,3.6317648164\C,3.7307987048,0.,2.2445296208\C,2 .5462111608,0.,1.5082760355\H,2.5912764575,0.,0.4282648174\H,4.6776326 567,0.,1.7170178144\H,4.6338374637,0.,4.1947206122\H,2.4457853345,0.,5 .3751399156\H,0.3339316179,0.,4.0747085423\H,-0.9881832936,0.,-0.12795 49284\H,0.5449942932,0.8932625354,-0.2707073288\H,0.5449942932,-0.8932 625354,-0.2707073288\\Version=ES64L-G16RevC.01\State=1-A'\HF=-346.8770 714\RMSD=2.267e-09\RMSF=2.723e-05\Dipole=0.0640201,0.,-0.5212973\Quadr upole=-0.0002848,-4.2686154,4.2689002,0.,1.5155982,0.\PG=CS [SG(C7H6O1 ),X(H2)]\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 23 minutes 12.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.5 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 22:00:52 2025. 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-1704971/262333/Gau-91049.chk" ------------- C7H8O anisole ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0658350947,0.,0.1417757981 O,0,0.1041735074,0.,1.5608075786 C,0,1.3223583798,0.,2.1773451337 C,0,1.2947430941,0.,3.5750980207 C,0,2.4799723948,0.,4.2919208804 C,0,3.7088639452,0.,3.6317648164 C,0,3.7307987048,0.,2.2445296208 C,0,2.5462111608,0.,1.5082760355 H,0,2.5912764575,0.,0.4282648174 H,0,4.6776326567,0.,1.7170178144 H,0,4.6338374637,0.,4.1947206122 H,0,2.4457853345,0.,5.3751399156 H,0,0.3339316179,0.,4.0747085423 H,0,-0.9881832936,0.,-0.1279549284 H,0,0.5449942932,0.8932625354,-0.2707073288 H,0,0.5449942932,-0.8932625354,-0.2707073288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.398 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3948 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3851 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.395 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3874 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3947 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.9019 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.4045 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.4045 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.3129 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.3129 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.4187 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3921 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7127 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.4905 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.7969 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0336 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 118.6057 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 121.3607 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.5901 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.3577 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.0522 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1504 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.43 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.4196 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9562 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0295 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.0143 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4729 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0544 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4727 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.2468 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.2468 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 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 0.065835 -0.000000 0.141776 2 8 0 0.104174 -0.000000 1.560808 3 6 0 1.322358 -0.000000 2.177345 4 6 0 1.294743 -0.000000 3.575098 5 6 0 2.479972 0.000000 4.291921 6 6 0 3.708864 0.000000 3.631765 7 6 0 3.730799 0.000000 2.244530 8 6 0 2.546211 0.000000 1.508276 9 1 0 2.591276 0.000000 0.428265 10 1 0 4.677633 0.000000 1.717018 11 1 0 4.633837 0.000000 4.194721 12 1 0 2.445785 0.000000 5.375140 13 1 0 0.333932 -0.000000 4.074709 14 1 0 -0.988183 -0.000000 -0.127955 15 1 0 0.544994 0.893263 -0.270707 16 1 0 0.544994 -0.893263 -0.270707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419550 0.000000 3 C 2.392152 1.365318 0.000000 4 C 3.646631 2.339834 1.398026 0.000000 5 C 4.801225 3.619862 2.410705 1.385137 0.000000 6 C 5.044966 4.157242 2.794771 2.414786 1.394984 7 C 4.225344 3.690513 2.409377 2.775748 2.399245 8 C 2.831888 2.442603 1.394801 2.416180 2.784433 9 H 2.541639 2.732825 2.160888 3.403463 3.865259 10 H 4.873404 4.576126 3.386704 3.859586 3.385238 11 H 6.106800 5.239786 3.877589 3.396098 2.156057 12 H 5.749110 4.475743 3.389392 2.136598 1.083758 13 H 3.942060 2.524379 2.139387 1.082945 2.157005 14 H 1.087984 2.011259 3.263895 4.350213 5.618132 15 H 1.094374 2.084871 2.719407 4.018739 5.035835 16 H 1.094374 2.084871 2.719407 4.018739 5.035835 6 7 8 9 10 6 C 0.000000 7 C 1.387409 0.000000 8 C 2.420943 1.394746 0.000000 9 H 3.392847 2.144138 1.080951 0.000000 10 H 2.145873 1.083865 2.141619 2.452298 0.000000 11 H 1.082818 2.149122 3.402230 4.284652 2.478090 12 H 2.152841 3.384077 3.868168 4.949014 4.285207 13 H 3.403875 3.858531 3.388327 4.288608 4.942312 14 H 6.016456 5.281806 3.894765 3.622418 5.958640 15 H 5.102674 4.156162 2.822688 2.339605 4.672009 16 H 5.102674 4.156162 2.822688 2.339605 4.672009 11 12 13 14 15 11 H 0.000000 12 H 2.486154 0.000000 13 H 4.301580 2.480131 0.000000 14 H 7.091730 6.486616 4.405720 0.000000 15 H 6.120180 6.023829 4.441295 1.780149 0.000000 16 H 6.120180 6.023829 4.441295 1.780149 1.786525 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.708115 2.201753 0.000000 2 8 0 0.332524 1.851224 0.000000 3 6 0 0.000000 0.527019 0.000000 4 6 0 -1.369391 0.245513 0.000000 5 6 0 -1.807000 -1.068679 -0.000000 6 6 0 -0.891940 -2.121601 -0.000000 7 6 0 0.465938 -1.836877 -0.000000 8 6 0 0.922641 -0.519022 -0.000000 9 1 0 1.985974 -0.324653 -0.000000 10 1 0 1.189383 -2.643965 -0.000000 11 1 0 -1.236906 -3.148000 -0.000000 12 1 0 -2.871061 -1.274367 -0.000000 13 1 0 -2.068706 1.072392 0.000000 14 1 0 1.738608 3.289310 0.000000 15 1 0 2.216166 1.825428 0.893263 16 1 0 2.216166 1.825428 -0.893263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0696257 1.5655288 1.2053272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0407985966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.74D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262333/Gau-91049.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") 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') 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) = -346.877071372 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.17380125D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=928071429. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.42D-14 2.08D-09 XBig12= 1.21D+02 6.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 2.08D-09 XBig12= 3.21D+01 1.08D+00. 48 vectors produced by pass 2 Test12= 1.42D-14 2.08D-09 XBig12= 2.80D-01 7.57D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 2.08D-09 XBig12= 1.08D-03 4.65D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 2.08D-09 XBig12= 2.12D-06 1.45D-04. 36 vectors produced by pass 5 Test12= 1.42D-14 2.08D-09 XBig12= 2.59D-09 5.11D-06. 11 vectors produced by pass 6 Test12= 1.42D-14 2.08D-09 XBig12= 2.18D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 2.08D-09 XBig12= 2.15D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 290 with 48 vectors. Isotropic polarizability for W= 0.000000 86.41 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15782 -10.23520 -10.22713 -10.17654 -10.17525 Alpha occ. eigenvalues -- -10.17362 -10.16958 -10.16747 -1.07186 -0.85721 Alpha occ. eigenvalues -- -0.76247 -0.75127 -0.70071 -0.61496 -0.59588 Alpha occ. eigenvalues -- -0.54282 -0.49074 -0.48512 -0.47532 -0.45114 Alpha occ. eigenvalues -- -0.42927 -0.41940 -0.38466 -0.37265 -0.36373 Alpha occ. eigenvalues -- -0.33406 -0.32785 -0.25925 -0.22838 Alpha virt. eigenvalues -- -0.01616 -0.00167 0.00061 0.01420 0.02237 Alpha virt. eigenvalues -- 0.03510 0.03912 0.04439 0.05019 0.06969 Alpha virt. eigenvalues -- 0.07260 0.07427 0.08782 0.09158 0.10935 Alpha virt. eigenvalues -- 0.11598 0.12678 0.13011 0.13367 0.14312 Alpha virt. eigenvalues -- 0.14814 0.15210 0.15224 0.15750 0.17604 Alpha virt. eigenvalues -- 0.17893 0.18322 0.19732 0.20326 0.20545 Alpha virt. eigenvalues -- 0.20996 0.21383 0.22064 0.22605 0.23239 Alpha virt. eigenvalues -- 0.24129 0.24313 0.25436 0.25983 0.27010 Alpha virt. eigenvalues -- 0.27446 0.28336 0.31144 0.32108 0.33159 Alpha virt. eigenvalues -- 0.34873 0.35536 0.36875 0.38288 0.41801 Alpha virt. eigenvalues -- 0.43704 0.46934 0.48694 0.49818 0.51592 Alpha virt. eigenvalues -- 0.51783 0.52244 0.53093 0.53130 0.53557 Alpha virt. eigenvalues -- 0.55299 0.57323 0.57711 0.58688 0.59643 Alpha virt. eigenvalues -- 0.61067 0.61851 0.63275 0.63924 0.64653 Alpha virt. eigenvalues -- 0.64813 0.67529 0.68065 0.69505 0.70674 Alpha virt. eigenvalues -- 0.72464 0.72716 0.74287 0.76966 0.77020 Alpha virt. eigenvalues -- 0.78631 0.79056 0.80196 0.81763 0.82935 Alpha virt. eigenvalues -- 0.83885 0.84720 0.85096 0.86458 0.87182 Alpha virt. eigenvalues -- 0.89155 0.91116 0.97232 0.99900 1.00323 Alpha virt. eigenvalues -- 1.04710 1.05295 1.10191 1.12675 1.14798 Alpha virt. eigenvalues -- 1.15429 1.17305 1.19199 1.22467 1.23793 Alpha virt. eigenvalues -- 1.24379 1.28992 1.30401 1.30869 1.32412 Alpha virt. eigenvalues -- 1.34466 1.35142 1.36341 1.38620 1.40682 Alpha virt. eigenvalues -- 1.43384 1.48553 1.50994 1.51525 1.53572 Alpha virt. eigenvalues -- 1.56605 1.57280 1.58774 1.62832 1.64687 Alpha virt. eigenvalues -- 1.66538 1.67244 1.77842 1.79503 1.80304 Alpha virt. eigenvalues -- 1.83229 1.89533 1.91196 1.93073 1.99825 Alpha virt. eigenvalues -- 2.05319 2.05872 2.16013 2.16014 2.22812 Alpha virt. eigenvalues -- 2.24500 2.24728 2.30191 2.32102 2.34725 Alpha virt. eigenvalues -- 2.37676 2.39081 2.40983 2.50297 2.62384 Alpha virt. eigenvalues -- 2.63463 2.63756 2.64109 2.66208 2.67226 Alpha virt. eigenvalues -- 2.74423 2.75212 2.75731 2.77896 2.79867 Alpha virt. eigenvalues -- 2.84205 2.84565 2.85390 2.87601 2.89802 Alpha virt. eigenvalues -- 2.98079 2.98708 3.05467 3.05939 3.10750 Alpha virt. eigenvalues -- 3.12002 3.13206 3.17555 3.17954 3.22269 Alpha virt. eigenvalues -- 3.25381 3.26562 3.27829 3.29306 3.30665 Alpha virt. eigenvalues -- 3.32091 3.34802 3.35042 3.38266 3.39747 Alpha virt. eigenvalues -- 3.40187 3.44090 3.47449 3.48807 3.56059 Alpha virt. eigenvalues -- 3.57660 3.58905 3.59584 3.60124 3.60307 Alpha virt. eigenvalues -- 3.62735 3.66255 3.74061 3.74904 3.75851 Alpha virt. eigenvalues -- 3.76981 3.82502 3.85385 3.88518 3.91516 Alpha virt. eigenvalues -- 3.93728 3.94851 3.95797 3.97953 4.04448 Alpha virt. eigenvalues -- 4.12868 4.16640 4.25204 4.44614 4.54634 Alpha virt. eigenvalues -- 4.63024 4.81032 4.84226 5.03294 5.26952 Alpha virt. eigenvalues -- 5.49968 5.89780 6.98286 7.03681 7.07895 Alpha virt. eigenvalues -- 7.44365 7.51246 23.67077 23.98731 24.00434 Alpha virt. eigenvalues -- 24.00952 24.10858 24.11440 24.14352 50.04770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857834 0.193701 -0.095674 0.139582 0.013389 0.002531 2 O 0.193701 8.421437 0.483500 -0.622095 -0.007275 -0.024729 3 C -0.095674 0.483500 5.925189 0.011204 0.046503 -0.426678 4 C 0.139582 -0.622095 0.011204 7.260659 0.414663 0.195478 5 C 0.013389 -0.007275 0.046503 0.414663 5.160761 0.368100 6 C 0.002531 -0.024729 -0.426678 0.195478 0.368100 5.137427 7 C -0.044821 0.035791 -0.068677 -0.494674 0.156175 0.429532 8 C -0.162011 0.087668 0.048275 -1.109044 -0.378373 0.030642 9 H 0.002688 -0.008658 -0.128164 0.000456 -0.006488 0.031659 10 H 0.000579 -0.000338 0.007749 -0.018139 0.033222 -0.051642 11 H 0.000164 0.000255 -0.007311 0.026847 -0.082623 0.442098 12 H 0.000124 -0.000568 0.023949 -0.071336 0.432515 -0.070440 13 H -0.000037 0.005077 -0.052803 0.430895 -0.091989 0.023407 14 H 0.405725 -0.053101 0.025352 0.011638 0.000766 -0.000224 15 H 0.414731 -0.032750 -0.048537 -0.007359 -0.001338 0.001561 16 H 0.414731 -0.032750 -0.048537 -0.007359 -0.001338 0.001561 7 8 9 10 11 12 1 C -0.044821 -0.162011 0.002688 0.000579 0.000164 0.000124 2 O 0.035791 0.087668 -0.008658 -0.000338 0.000255 -0.000568 3 C -0.068677 0.048275 -0.128164 0.007749 -0.007311 0.023949 4 C -0.494674 -1.109044 0.000456 -0.018139 0.026847 -0.071336 5 C 0.156175 -0.378373 -0.006488 0.033222 -0.082623 0.432515 6 C 0.429532 0.030642 0.031659 -0.051642 0.442098 -0.070440 7 C 5.583578 0.367983 -0.030179 0.424355 -0.087491 0.025811 8 C 0.367983 6.483915 0.473942 -0.063209 0.045404 -0.006624 9 H -0.030179 0.473942 0.590090 -0.006601 -0.000430 0.000111 10 H 0.424355 -0.063209 -0.006601 0.598835 -0.005704 -0.000477 11 H -0.087491 0.045404 -0.000430 -0.005704 0.594813 -0.005484 12 H 0.025811 -0.006624 0.000111 -0.000477 -0.005484 0.596102 13 H -0.011265 0.042720 -0.000376 0.000105 -0.000388 -0.006568 14 H -0.002603 -0.017965 0.000250 -0.000002 -0.000000 -0.000001 15 H 0.013963 0.033809 -0.001397 0.000041 0.000000 -0.000001 16 H 0.013963 0.033809 -0.001397 0.000041 0.000000 -0.000001 13 14 15 16 1 C -0.000037 0.405725 0.414731 0.414731 2 O 0.005077 -0.053101 -0.032750 -0.032750 3 C -0.052803 0.025352 -0.048537 -0.048537 4 C 0.430895 0.011638 -0.007359 -0.007359 5 C -0.091989 0.000766 -0.001338 -0.001338 6 C 0.023407 -0.000224 0.001561 0.001561 7 C -0.011265 -0.002603 0.013963 0.013963 8 C 0.042720 -0.017965 0.033809 0.033809 9 H -0.000376 0.000250 -0.001397 -0.001397 10 H 0.000105 -0.000002 0.000041 0.000041 11 H -0.000388 -0.000000 0.000000 0.000000 12 H -0.006568 -0.000001 -0.000001 -0.000001 13 H 0.571593 -0.000080 0.000103 0.000103 14 H -0.000080 0.551090 -0.028145 -0.028145 15 H 0.000103 -0.028145 0.576169 -0.051421 16 H 0.000103 -0.028145 -0.051421 0.576169 Mulliken charges: 1 1 C -0.143237 2 O -0.445163 3 C 0.304658 4 C -0.161416 5 C -0.056670 6 C -0.090284 7 C -0.311445 8 C 0.089059 9 H 0.084495 10 H 0.081184 11 H 0.079847 12 H 0.082885 13 H 0.089501 14 H 0.135444 15 H 0.130571 16 H 0.130571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253349 2 O -0.445163 3 C 0.304658 4 C -0.071914 5 C 0.026215 6 C -0.010437 7 C -0.230261 8 C 0.173553 APT charges: 1 1 C 0.507747 2 O -0.871146 3 C 0.595177 4 C -0.153252 5 C 0.057635 6 C -0.144485 7 C 0.057621 8 C -0.176410 9 H 0.050691 10 H 0.028105 11 H 0.033670 12 H 0.030243 13 H 0.053650 14 H 0.000054 15 H -0.034650 16 H -0.034650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.438501 2 O -0.871146 3 C 0.595177 4 C -0.099602 5 C 0.087878 6 C -0.110815 7 C 0.085725 8 C -0.125719 Electronic spatial extent (au): = 980.1257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3283 Y= 0.1337 Z= -0.0000 Tot= 1.3350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3316 YY= -44.7595 ZZ= -51.6577 XY= 3.0759 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5847 YY= 1.1567 ZZ= -5.7414 XY= 3.0759 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9236 YYY= 6.6055 ZZZ= -0.0000 XYY= 8.1971 XXY= 6.9143 XXZ= -0.0000 XZZ= 3.8745 YZZ= 7.6913 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.3453 YYYY= -717.9052 ZZZZ= -67.4100 XXXY= -123.7145 XXXZ= -0.0000 YYYX= -109.2306 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -188.4500 XXZZ= -101.3400 YYZZ= -151.4093 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -46.0924 N-N= 3.460407985966D+02 E-N=-1.499582533623D+03 KE= 3.454258655643D+02 Symmetry A' KE= 3.323336551181D+02 Symmetry A" KE= 1.309221044621D+01 Exact polarizability: 97.696 10.423 106.410 0.000 0.000 55.110 Approx polarizability: 153.798 5.701 163.324 -0.000 -0.000 83.766 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 0.0005 0.9183 5.1151 7.8433 Low frequencies --- 90.7221 205.1233 258.0004 Diagonal vibrational polarizability: 3.4700757 8.1070482 20.0798031 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 -- 90.7208 205.1232 258.0004 Red. masses -- 3.1586 1.6863 3.0490 Frc consts -- 0.0153 0.0418 0.1196 IR Inten -- 4.2711 0.0971 2.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.27 0.00 -0.00 -0.00 -0.08 0.29 0.00 2 8 -0.00 0.00 -0.21 -0.00 0.00 0.12 0.02 -0.05 0.00 3 6 -0.00 0.00 -0.12 -0.00 0.00 -0.06 0.12 -0.08 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.11 -0.00 -0.00 5 6 0.00 -0.00 0.12 0.00 -0.00 -0.02 -0.02 0.05 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.12 -0.10 -0.02 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.08 -0.12 -0.00 8 6 -0.00 0.00 -0.16 -0.00 0.00 -0.09 0.06 -0.14 -0.00 9 1 -0.00 0.00 -0.27 -0.00 0.00 -0.15 0.08 -0.21 -0.00 10 1 0.00 0.00 -0.07 0.00 0.00 0.07 -0.15 -0.18 -0.00 11 1 0.00 0.00 0.21 0.00 -0.00 0.25 -0.18 0.01 0.00 12 1 0.00 -0.00 0.24 0.00 -0.00 -0.02 -0.04 0.15 0.00 13 1 -0.00 -0.00 0.02 -0.00 -0.00 -0.18 0.19 0.07 -0.00 14 1 0.00 -0.00 0.38 0.00 -0.00 0.50 -0.38 0.30 -0.00 15 1 -0.29 -0.09 0.39 0.19 -0.41 -0.29 0.03 0.44 0.00 16 1 0.29 0.09 0.39 -0.19 0.41 -0.29 0.03 0.44 -0.00 4 5 6 A" A" A' Frequencies -- 268.0749 423.9994 448.1437 Red. masses -- 1.7143 2.9754 4.6871 Frc consts -- 0.0726 0.3152 0.5546 IR Inten -- 0.4365 0.0006 0.8661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.25 0.20 0.00 2 8 -0.00 0.00 0.14 -0.00 0.00 -0.00 0.20 0.09 -0.00 3 6 -0.00 0.00 -0.04 -0.00 0.00 -0.01 -0.11 0.11 -0.00 4 6 -0.00 0.00 -0.11 0.00 -0.00 -0.21 -0.12 -0.09 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.21 -0.02 -0.19 0.00 6 6 0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.02 -0.19 -0.00 7 6 0.00 0.00 -0.03 -0.00 -0.00 -0.20 -0.06 -0.02 0.00 8 6 -0.00 0.00 -0.11 -0.00 0.00 0.22 -0.20 0.03 0.00 9 1 -0.00 0.00 -0.12 -0.00 -0.00 0.45 -0.20 0.06 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.46 0.06 0.10 0.00 11 1 0.00 -0.00 0.24 -0.00 -0.00 -0.03 0.04 -0.21 -0.00 12 1 0.00 -0.00 0.03 0.00 -0.00 0.46 -0.01 -0.21 0.00 13 1 -0.00 -0.00 -0.15 -0.00 -0.00 -0.43 -0.31 -0.24 0.00 14 1 0.00 -0.00 -0.56 0.00 -0.00 0.06 0.09 0.21 0.00 15 1 -0.04 0.46 0.23 0.02 -0.04 -0.03 0.29 0.28 0.00 16 1 0.04 -0.46 0.23 -0.02 0.04 -0.03 0.29 0.28 -0.00 7 8 9 A" A' A' Frequencies -- 517.5791 562.2293 631.2871 Red. masses -- 2.7261 5.0083 6.4273 Frc consts -- 0.4303 0.9328 1.5091 IR Inten -- 10.7437 6.8589 0.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.05 0.00 -0.00 2 8 -0.00 0.00 -0.08 -0.14 0.32 0.00 0.03 -0.03 0.00 3 6 0.00 0.00 0.28 0.14 0.16 -0.00 0.12 -0.05 0.00 4 6 0.00 -0.00 0.01 0.23 -0.08 -0.00 0.09 -0.29 -0.00 5 6 0.00 -0.00 -0.12 0.10 -0.05 0.00 -0.32 -0.17 0.00 6 6 -0.00 -0.00 0.19 -0.11 -0.20 -0.00 -0.12 0.05 -0.00 7 6 -0.00 -0.00 -0.13 -0.13 -0.08 0.00 -0.14 0.33 0.00 8 6 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.26 0.17 0.00 9 1 -0.00 -0.00 -0.37 0.05 -0.33 0.00 0.29 0.00 0.00 10 1 -0.00 -0.00 -0.51 -0.08 -0.03 0.00 -0.25 0.23 0.00 11 1 -0.00 -0.00 0.20 -0.15 -0.19 -0.00 0.30 -0.09 -0.00 12 1 0.00 0.00 -0.50 0.05 0.19 0.00 -0.35 -0.04 0.00 13 1 -0.00 -0.00 -0.39 0.15 -0.14 0.00 0.22 -0.18 -0.00 14 1 0.00 0.00 0.03 0.43 -0.06 -0.00 0.02 0.00 0.00 15 1 -0.04 -0.03 0.00 -0.20 -0.28 -0.01 0.06 0.01 0.00 16 1 0.04 0.03 0.00 -0.20 -0.28 0.01 0.06 0.01 -0.00 10 11 12 A" A" A' Frequencies -- 700.5065 762.6261 798.5688 Red. masses -- 2.0127 1.7162 5.1955 Frc consts -- 0.5819 0.5881 1.9521 IR Inten -- 29.1607 59.0510 15.5047 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 0.13 0.07 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.08 0.23 0.00 3 6 0.00 -0.00 -0.12 -0.00 -0.00 0.19 -0.02 -0.07 0.00 4 6 0.00 -0.00 0.09 -0.00 0.00 -0.07 -0.19 -0.02 -0.00 5 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.00 -0.25 -0.04 0.00 6 6 -0.00 0.00 0.11 0.00 0.00 -0.12 0.05 0.18 -0.00 7 6 -0.00 0.00 -0.16 0.00 -0.00 -0.02 0.18 -0.22 -0.00 8 6 0.00 -0.00 0.09 -0.00 0.00 -0.09 0.18 -0.15 -0.00 9 1 0.00 -0.00 0.55 -0.00 0.00 0.16 0.17 -0.07 -0.00 10 1 -0.00 -0.00 0.08 0.00 -0.00 0.55 -0.07 -0.45 0.00 11 1 0.00 0.00 0.57 0.00 0.00 0.63 0.03 0.18 -0.00 12 1 -0.00 -0.00 0.07 -0.00 -0.00 0.45 -0.20 -0.33 0.00 13 1 0.00 -0.00 0.52 -0.00 0.00 0.01 -0.09 0.07 -0.00 14 1 0.00 -0.00 0.02 -0.00 0.00 0.02 0.43 0.06 -0.00 15 1 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.09 -0.01 16 1 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.09 0.01 13 14 15 A" A" A" Frequencies -- 823.3390 890.8411 962.9111 Red. masses -- 1.2473 1.4977 1.3449 Frc consts -- 0.4982 0.7003 0.7347 IR Inten -- 0.2234 6.9817 0.0932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 0.00 0.10 -0.00 -0.00 0.01 4 6 -0.00 0.00 0.08 -0.00 0.00 -0.11 0.00 -0.00 -0.08 5 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.02 0.00 0.00 0.08 6 6 -0.00 -0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04 7 6 0.00 -0.00 -0.05 0.00 -0.00 0.04 0.00 0.00 -0.12 8 6 -0.00 0.00 -0.09 -0.00 0.00 -0.11 -0.00 0.00 0.06 9 1 0.00 -0.00 0.63 -0.00 0.00 0.53 -0.00 0.00 -0.35 10 1 -0.00 -0.00 0.32 0.00 -0.00 -0.19 0.00 0.00 0.68 11 1 -0.00 0.00 -0.12 -0.00 0.00 -0.54 -0.00 0.00 -0.23 12 1 -0.00 -0.00 -0.44 -0.00 -0.00 0.11 0.00 0.00 -0.41 13 1 -0.00 0.00 -0.51 -0.00 -0.00 0.58 0.00 -0.00 0.39 14 1 -0.00 0.00 0.02 0.00 0.00 0.02 -0.00 -0.00 -0.01 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 16 17 18 A" A' A' Frequencies -- 981.6615 1013.2075 1041.1672 Red. masses -- 1.2730 5.8938 2.6247 Frc consts -- 0.7227 3.5649 1.6764 IR Inten -- 0.1709 2.1431 3.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.08 -0.02 0.00 0.10 0.03 -0.00 2 8 -0.00 -0.00 0.00 0.07 -0.00 -0.00 -0.09 -0.01 0.00 3 6 -0.00 -0.00 0.00 0.03 0.04 -0.00 -0.03 -0.05 0.00 4 6 0.00 -0.00 0.05 -0.28 0.27 -0.00 -0.07 -0.04 -0.00 5 6 0.00 0.00 -0.10 0.03 -0.00 0.00 0.23 -0.02 0.00 6 6 -0.00 -0.00 0.09 -0.10 -0.34 0.00 0.02 0.13 0.00 7 6 0.00 0.00 -0.06 -0.04 0.03 -0.00 -0.17 0.10 0.00 8 6 -0.00 0.00 0.01 0.38 0.06 0.00 0.07 -0.07 -0.00 9 1 -0.00 0.00 -0.13 0.42 -0.13 -0.00 0.12 -0.37 0.00 10 1 0.00 0.00 0.38 -0.05 0.00 0.00 -0.45 -0.14 -0.00 11 1 -0.00 0.00 -0.51 -0.07 -0.36 -0.00 -0.05 0.17 0.00 12 1 0.00 0.00 0.65 0.03 -0.06 -0.00 0.30 -0.32 0.00 13 1 0.00 0.00 -0.35 -0.42 0.18 0.00 -0.39 -0.31 0.00 14 1 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 0.08 0.03 0.00 15 1 -0.00 -0.00 0.00 -0.07 -0.03 -0.00 0.05 0.00 0.00 16 1 0.00 0.00 0.00 -0.07 -0.03 0.00 0.05 0.00 -0.00 19 20 21 A' A' A" Frequencies -- 1064.0459 1103.2469 1171.0929 Red. masses -- 4.0680 1.5471 1.2731 Frc consts -- 2.7136 1.1095 1.0287 IR Inten -- 54.6519 10.0701 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.06 0.00 0.02 0.03 0.00 -0.00 0.00 0.14 2 8 0.28 0.07 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.06 3 6 0.08 0.15 -0.00 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 4 6 -0.03 -0.02 0.00 -0.01 0.10 0.00 -0.00 -0.00 0.00 5 6 -0.03 -0.09 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 6 6 0.06 0.15 -0.00 0.09 -0.03 0.00 -0.00 -0.00 0.00 7 6 -0.04 -0.02 -0.00 -0.05 0.08 -0.00 -0.00 0.00 -0.00 8 6 -0.04 -0.07 0.00 -0.07 -0.09 -0.00 -0.00 0.00 0.00 9 1 0.02 -0.40 -0.00 -0.01 -0.45 -0.00 -0.00 0.00 -0.02 10 1 -0.23 -0.18 0.00 0.08 0.21 -0.00 0.00 0.00 0.00 11 1 0.18 0.11 -0.00 0.52 -0.17 -0.00 -0.00 0.00 -0.00 12 1 0.04 -0.43 -0.00 -0.00 -0.27 0.00 0.00 0.00 -0.00 13 1 -0.29 -0.24 -0.00 0.35 0.42 0.00 -0.00 -0.00 -0.01 14 1 -0.16 -0.06 -0.00 0.12 0.03 -0.00 0.00 0.00 -0.28 15 1 -0.21 -0.06 -0.02 -0.03 -0.05 -0.01 0.64 0.11 -0.18 16 1 -0.21 -0.06 0.02 -0.03 -0.05 0.01 -0.64 -0.11 -0.18 22 23 24 A' A' A' Frequencies -- 1180.0552 1196.5485 1204.1217 Red. masses -- 1.1326 1.1567 1.4346 Frc consts -- 0.9293 0.9757 1.2255 IR Inten -- 3.4126 18.6893 10.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.06 0.13 -0.00 2 8 -0.01 -0.01 0.00 0.01 0.02 -0.00 0.06 -0.03 0.00 3 6 0.01 0.01 -0.00 -0.01 -0.03 0.00 0.00 -0.10 0.00 4 6 -0.02 -0.01 -0.00 0.02 0.03 0.00 -0.02 -0.02 -0.00 5 6 -0.02 0.06 -0.00 0.03 -0.03 -0.00 0.03 0.02 -0.00 6 6 0.07 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 7 6 -0.02 -0.02 -0.00 -0.06 -0.03 -0.00 -0.01 0.02 -0.00 8 6 -0.01 -0.01 0.00 0.00 0.06 0.00 -0.01 0.01 0.00 9 1 -0.02 0.03 0.00 -0.09 0.54 -0.00 -0.06 0.23 0.00 10 1 -0.24 -0.22 -0.00 -0.48 -0.41 0.00 0.05 0.08 -0.00 11 1 0.61 -0.20 -0.00 0.16 -0.06 -0.00 -0.10 0.03 0.00 12 1 -0.12 0.57 0.00 0.08 -0.28 -0.00 0.02 0.06 0.00 13 1 -0.27 -0.23 0.00 0.31 0.28 -0.00 -0.02 -0.02 0.00 14 1 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.72 0.11 0.00 15 1 -0.01 -0.02 -0.00 0.02 0.03 0.00 -0.24 -0.33 -0.09 16 1 -0.01 -0.02 0.00 0.02 0.03 -0.00 -0.24 -0.33 0.09 25 26 27 A' A' A' Frequencies -- 1271.1659 1332.5105 1360.5901 Red. masses -- 4.1676 3.4681 1.6214 Frc consts -- 3.9677 3.6282 1.7685 IR Inten -- 219.8535 28.0911 8.5707 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 -0.00 -0.01 -0.07 0.00 0.01 -0.00 0.00 2 8 -0.12 -0.22 0.00 -0.01 0.09 -0.00 -0.03 -0.01 -0.00 3 6 0.20 0.29 -0.00 0.25 -0.17 -0.00 0.04 0.01 -0.00 4 6 -0.00 0.02 0.00 -0.12 -0.07 -0.00 0.09 0.11 -0.00 5 6 -0.10 0.01 0.00 -0.03 0.18 -0.00 -0.02 -0.03 0.00 6 6 0.06 -0.01 -0.00 0.13 -0.04 0.00 -0.12 0.03 0.00 7 6 -0.01 -0.14 -0.00 -0.17 -0.08 0.00 0.02 0.03 0.00 8 6 -0.04 0.15 0.00 -0.05 0.09 0.00 0.01 -0.12 -0.00 9 1 0.03 -0.20 -0.00 -0.10 0.32 0.00 -0.12 0.54 0.00 10 1 -0.14 -0.27 -0.00 0.37 0.41 0.00 0.19 0.17 0.00 11 1 -0.11 0.04 0.00 -0.07 0.03 -0.00 0.35 -0.13 -0.00 12 1 -0.00 -0.56 0.00 0.08 -0.39 -0.00 0.04 -0.37 -0.00 13 1 -0.12 -0.06 0.00 -0.24 -0.17 -0.00 -0.42 -0.33 -0.00 14 1 0.10 0.08 0.00 -0.15 -0.06 -0.00 0.04 -0.00 -0.00 15 1 -0.19 -0.29 -0.02 0.10 0.17 0.04 -0.00 0.01 0.01 16 1 -0.19 -0.29 0.02 0.10 0.17 -0.04 -0.00 0.01 -0.01 28 29 30 A' A' A" Frequencies -- 1474.7693 1490.2782 1493.8301 Red. masses -- 1.1824 1.9955 1.0460 Frc consts -- 1.5152 2.6112 1.3752 IR Inten -- 6.7782 4.8737 8.6559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 -0.03 0.03 0.00 -0.00 -0.00 -0.06 2 8 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 3 6 0.01 0.00 0.00 -0.13 0.03 0.00 -0.00 0.00 -0.00 4 6 0.03 0.03 -0.00 0.01 -0.10 -0.00 0.00 -0.00 0.00 5 6 -0.02 -0.00 -0.00 0.05 0.11 -0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 -0.11 0.05 0.00 -0.00 0.00 -0.00 7 6 0.02 0.01 -0.00 -0.04 -0.13 -0.00 -0.00 -0.00 0.00 8 6 -0.02 0.03 -0.00 0.07 0.08 -0.00 0.00 0.00 0.00 9 1 0.01 -0.15 0.00 0.13 -0.17 0.00 0.00 -0.00 -0.03 10 1 -0.09 -0.10 -0.00 0.34 0.19 -0.00 0.00 0.00 0.00 11 1 -0.06 0.00 0.00 0.56 -0.18 0.00 0.00 -0.00 -0.00 12 1 -0.02 -0.06 0.00 0.15 -0.30 0.00 0.00 -0.00 -0.00 13 1 -0.09 -0.07 0.00 0.19 0.04 0.00 0.00 0.00 -0.00 14 1 0.58 -0.04 -0.00 -0.06 0.02 -0.00 0.00 -0.00 0.72 15 1 0.44 0.26 -0.16 0.20 -0.16 -0.20 0.17 0.45 0.07 16 1 0.44 0.26 0.16 0.20 -0.16 0.20 -0.17 -0.45 0.07 31 32 33 A' A' A' Frequencies -- 1506.0998 1531.8094 1623.5300 Red. masses -- 1.1133 2.1723 5.6613 Frc consts -- 1.4879 3.0031 8.7920 IR Inten -- 27.8201 84.7454 22.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 2 8 0.01 -0.02 0.00 0.03 0.04 0.00 0.02 -0.03 0.00 3 6 -0.03 0.03 0.00 -0.07 -0.14 0.00 -0.27 0.18 0.00 4 6 -0.01 -0.03 -0.00 0.11 0.02 -0.00 0.14 -0.07 -0.00 5 6 0.02 0.02 -0.00 -0.06 0.14 -0.00 -0.15 0.23 0.00 6 6 -0.03 0.02 0.00 -0.03 -0.10 0.00 0.30 -0.14 0.00 7 6 -0.01 -0.04 0.00 0.12 0.06 0.00 -0.17 0.06 0.00 8 6 0.02 0.02 -0.00 -0.05 0.10 0.00 0.15 -0.24 -0.00 9 1 0.04 -0.05 0.00 0.03 -0.45 0.00 0.03 0.44 0.00 10 1 0.09 0.05 0.00 -0.29 -0.32 -0.00 -0.03 0.21 0.00 11 1 0.14 -0.04 0.00 -0.03 -0.12 0.00 -0.41 0.10 0.00 12 1 0.03 -0.04 0.00 0.05 -0.48 -0.00 -0.05 -0.34 0.00 13 1 0.08 0.04 0.00 -0.25 -0.31 0.00 0.05 -0.17 -0.00 14 1 0.40 -0.04 -0.00 -0.14 0.02 -0.00 0.10 0.01 -0.00 15 1 -0.32 0.40 0.36 -0.18 -0.04 0.09 0.02 0.01 -0.02 16 1 -0.32 0.40 -0.36 -0.18 -0.04 -0.09 0.02 0.01 0.02 34 35 36 A' A' A" Frequencies -- 1641.0148 3004.6282 3061.0496 Red. masses -- 5.4790 1.0344 1.1062 Frc consts -- 8.6931 5.5022 6.1069 IR Inten -- 71.3062 51.2493 35.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.05 0.01 -0.00 0.00 0.00 -0.09 2 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.16 -0.15 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.22 0.25 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.07 -0.24 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.16 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.22 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.07 0.22 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.16 -0.23 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.30 0.26 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.11 0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.25 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.36 -0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.05 0.02 -0.00 0.00 0.30 -0.00 -0.00 -0.00 -0.02 15 1 -0.09 -0.04 0.04 0.30 -0.23 0.56 0.32 -0.26 0.57 16 1 -0.09 -0.04 -0.04 0.30 -0.23 -0.56 -0.32 0.26 0.57 37 38 39 A' A' A' Frequencies -- 3129.1337 3161.7788 3168.7823 Red. masses -- 1.0991 1.0855 1.0891 Frc consts -- 6.3409 6.3936 6.4432 IR Inten -- 20.4236 1.7135 10.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 5 6 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.06 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 0.01 0.04 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.04 -0.04 0.00 -0.04 0.04 -0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 9 1 0.03 0.01 0.00 0.13 0.02 0.00 -0.13 -0.02 0.00 10 1 -0.01 0.01 0.00 -0.42 0.47 0.00 0.43 -0.49 -0.00 11 1 0.00 0.00 0.00 -0.16 -0.47 0.00 -0.01 -0.01 -0.00 12 1 0.00 0.00 0.00 0.53 0.10 -0.00 0.67 0.13 0.00 13 1 -0.00 0.00 -0.00 -0.13 0.15 0.00 -0.19 0.22 -0.00 14 1 0.02 0.96 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 15 1 -0.08 0.05 -0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.08 0.05 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 41 42 A' A' A' Frequencies -- 3184.3175 3191.1125 3203.5540 Red. masses -- 1.0920 1.0958 1.0917 Frc consts -- 6.5237 6.5747 6.6011 IR Inten -- 18.1765 9.4945 5.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.04 -0.04 -0.00 0.04 -0.05 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.04 0.01 -0.00 0.01 0.00 0.00 6 6 -0.02 -0.06 -0.00 0.01 0.04 0.00 0.00 0.01 -0.00 7 6 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 8 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 -0.00 9 1 0.15 0.02 -0.00 -0.14 -0.03 0.00 0.94 0.18 -0.00 10 1 -0.19 0.21 0.00 0.12 -0.13 -0.00 0.16 -0.19 -0.00 11 1 0.22 0.64 0.00 -0.16 -0.49 -0.00 -0.04 -0.11 -0.00 12 1 0.03 0.00 -0.00 -0.47 -0.09 0.00 -0.05 -0.01 -0.00 13 1 -0.43 0.50 -0.00 -0.43 0.51 -0.00 -0.01 0.01 -0.00 14 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.991019 1152.799777 1497.303942 X 0.497255 0.867604 0.000000 Y 0.867604 -0.497255 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24330 0.07513 0.05785 Rotational constants (GHZ): 5.06963 1.56553 1.20533 Zero-point vibrational energy 347688.9 (Joules/Mol) 83.09965 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.53 295.13 371.21 385.70 610.04 (Kelvin) 644.78 744.68 808.92 908.28 1007.87 1097.25 1148.96 1184.60 1281.72 1385.41 1412.39 1457.78 1498.01 1530.92 1587.33 1684.94 1697.84 1721.57 1732.46 1828.92 1917.19 1957.59 2121.86 2144.18 2149.29 2166.94 2203.93 2335.90 2361.05 4322.99 4404.17 4502.13 4549.09 4559.17 4581.52 4591.30 4609.20 Zero-point correction= 0.132428 (Hartree/Particle) Thermal correction to Energy= 0.139334 Thermal correction to Enthalpy= 0.140278 Thermal correction to Gibbs Free Energy= 0.101313 Sum of electronic and zero-point Energies= -346.744644 Sum of electronic and thermal Energies= -346.737737 Sum of electronic and thermal Enthalpies= -346.736793 Sum of electronic and thermal Free Energies= -346.775758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.434 26.469 82.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.910 Vibrational 85.656 20.508 14.150 Vibration 1 0.602 1.956 3.644 Vibration 2 0.640 1.833 2.087 Vibration 3 0.667 1.749 1.675 Vibration 4 0.673 1.732 1.609 Vibration 5 0.786 1.418 0.878 Vibration 6 0.807 1.365 0.801 Vibration 7 0.873 1.211 0.616 Vibration 8 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.250652D-46 -46.600930 -107.302606 Total V=0 0.204900D+15 14.311542 32.953543 Vib (Bot) 0.202319D-59 -59.693963 -137.450429 Vib (Bot) 1 0.226606D+01 0.355272 0.818044 Vib (Bot) 2 0.970149D+00 -0.013161 -0.030305 Vib (Bot) 3 0.753572D+00 -0.122875 -0.282931 Vib (Bot) 4 0.721628D+00 -0.141687 -0.326246 Vib (Bot) 5 0.412857D+00 -0.384201 -0.884654 Vib (Bot) 6 0.383237D+00 -0.416533 -0.959103 Vib (Bot) 7 0.312554D+00 -0.505075 -1.162977 Vib (Bot) 8 0.275839D+00 -0.559345 -1.287939 Vib (V=0) 0.165390D+02 1.218508 2.805719 Vib (V=0) 1 0.282057D+01 0.450337 1.036939 Vib (V=0) 2 0.159142D+01 0.201784 0.464624 Vib (V=0) 3 0.140436D+01 0.147479 0.339583 Vib (V=0) 4 0.137792D+01 0.139225 0.320576 Vib (V=0) 5 0.114842D+01 0.060101 0.138389 Vib (V=0) 6 0.112998D+01 0.053069 0.122197 Vib (V=0) 7 0.108965D+01 0.037288 0.085859 Vib (V=0) 8 0.107104D+01 0.029806 0.068630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441506D+08 7.644936 17.603116 Rotational 0.280606D+06 5.448097 12.544707 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006420 -0.000000000 0.000015864 2 8 -0.000038009 -0.000000000 -0.000029650 3 6 0.000110788 0.000000000 -0.000035716 4 6 -0.000006753 -0.000000000 0.000026891 5 6 -0.000025572 0.000000000 0.000003563 6 6 0.000007567 -0.000000000 -0.000062551 7 6 0.000026187 0.000000000 0.000069747 8 6 -0.000080582 -0.000000000 -0.000010570 9 1 0.000005730 -0.000000000 0.000007828 10 1 -0.000016760 0.000000000 -0.000008748 11 1 -0.000015572 -0.000000000 0.000020171 12 1 0.000021985 -0.000000000 -0.000000627 13 1 0.000006766 0.000000000 -0.000008346 14 1 0.000002258 -0.000000000 0.000011820 15 1 0.000004193 0.000000168 0.000000161 16 1 0.000004193 -0.000000168 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110788 RMS 0.000027236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063954 RMS 0.000013803 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 --- 0.00376 0.01303 0.01652 0.01687 0.01788 Eigenvalues --- 0.02156 0.02260 0.02478 0.02834 0.02860 Eigenvalues --- 0.03189 0.08634 0.08701 0.10753 0.11173 Eigenvalues --- 0.11496 0.12322 0.12560 0.12942 0.17934 Eigenvalues --- 0.18296 0.18813 0.19428 0.19600 0.21940 Eigenvalues --- 0.26971 0.32265 0.32467 0.32688 0.34135 Eigenvalues --- 0.35033 0.35338 0.35642 0.35885 0.36075 Eigenvalues --- 0.37117 0.38887 0.40920 0.45269 0.46355 Eigenvalues --- 0.49039 0.52679 Angle between quadratic step and forces= 28.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68256 -0.00003 0.00000 -0.00008 -0.00008 2.68248 R2 2.05599 -0.00001 0.00000 -0.00001 -0.00001 2.05598 R3 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 R4 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 R5 2.58008 0.00003 0.00000 0.00011 0.00011 2.58019 R6 2.64189 0.00002 0.00000 0.00009 0.00009 2.64197 R7 2.63579 -0.00006 0.00000 -0.00021 -0.00021 2.63558 R8 2.61753 -0.00001 0.00000 -0.00008 -0.00008 2.61745 R9 2.04647 -0.00001 0.00000 -0.00003 -0.00003 2.04644 R10 2.63614 -0.00001 0.00000 0.00006 0.00006 2.63619 R11 2.04801 -0.00000 0.00000 -0.00001 -0.00001 2.04800 R12 2.62182 -0.00004 0.00000 -0.00015 -0.00015 2.62167 R13 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 R14 2.63569 0.00002 0.00000 0.00013 0.00013 2.63582 R15 2.04821 -0.00001 0.00000 -0.00003 -0.00003 2.04818 R16 2.04270 -0.00001 0.00000 -0.00002 -0.00002 2.04268 A1 1.84834 -0.00001 0.00000 -0.00006 -0.00006 1.84828 A2 1.94438 0.00000 0.00000 0.00001 0.00001 1.94439 A3 1.94438 0.00000 0.00000 0.00001 0.00001 1.94439 A4 1.90787 0.00001 0.00000 0.00004 0.00004 1.90791 A5 1.90787 0.00001 0.00000 0.00004 0.00004 1.90791 A6 1.90972 -0.00000 0.00000 -0.00004 -0.00004 1.90967 A7 2.06633 0.00000 0.00000 -0.00002 -0.00002 2.06631 A8 2.01957 -0.00002 0.00000 -0.00015 -0.00015 2.01942 A9 2.17277 0.00001 0.00000 0.00005 0.00005 2.17282 A10 2.09085 0.00001 0.00000 0.00010 0.00010 2.09095 A11 2.09498 -0.00001 0.00000 -0.00005 -0.00005 2.09493 A12 2.07006 -0.00000 0.00000 -0.00005 -0.00005 2.07001 A13 2.11814 0.00001 0.00000 0.00011 0.00011 2.11825 A14 2.10469 -0.00001 0.00000 -0.00003 -0.00003 2.10466 A15 2.08319 0.00003 0.00000 0.00023 0.00023 2.08341 A16 2.09531 -0.00002 0.00000 -0.00019 -0.00019 2.09511 A17 2.07957 0.00001 0.00000 0.00005 0.00005 2.07961 A18 2.10190 -0.00003 0.00000 -0.00027 -0.00027 2.10164 A19 2.10172 0.00002 0.00000 0.00022 0.00022 2.10194 A20 2.11108 0.00001 0.00000 0.00000 0.00000 2.11108 A21 2.09491 0.00001 0.00000 0.00016 0.00016 2.09507 A22 2.07719 -0.00002 0.00000 -0.00016 -0.00016 2.07704 A23 2.08520 -0.00001 0.00000 -0.00007 -0.00007 2.08513 A24 2.11280 0.00001 0.00000 0.00011 0.00011 2.11291 A25 2.08519 -0.00000 0.00000 -0.00005 -0.00005 2.08514 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06896 0.00000 0.00000 0.00002 0.00002 -1.06894 D3 1.06896 -0.00000 0.00000 -0.00002 -0.00002 1.06894 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.475270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.398 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3948 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9019 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4045 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4045 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3129 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3129 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3921 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7127 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.4905 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7969 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0336 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.6057 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3607 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5901 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3577 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0522 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1504 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.43 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4196 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9562 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0295 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0143 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4729 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0544 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4727 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2468 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2468 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 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 0.525214D+00 0.133496D+01 0.445295D+01 x 0.640211D-01 0.162725D+00 0.542794D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.521298D+00 -0.132501D+01 -0.441975D+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 0.864054D+02 0.128040D+02 0.142463D+02 aniso 0.508574D+02 0.753629D+01 0.838526D+01 xx 0.101499D+03 0.150406D+02 0.167349D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.551102D+02 0.816649D+01 0.908644D+01 zx 0.112831D+02 0.167198D+01 0.186033D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.102607D+03 0.152048D+02 0.169177D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15614043 0.00000000 -0.25075454 8 0.55492130 0.00000000 -2.90350813 6 2.98180931 0.00000000 -3.77929995 6 3.25198360 0.00000000 -6.40733447 6 5.64015959 0.00000000 -7.47881612 6 7.79304478 0.00000000 -5.95753123 6 7.51463865 0.00000000 -3.35053256 6 5.12319052 0.00000000 -2.24245814 1 4.95893743 0.00000000 -0.20637123 1 9.16904134 0.00000000 -2.14301137 1 9.65763301 0.00000000 -6.80036409 1 5.82555518 0.00000000 -9.51841393 1 1.56493716 0.00000000 -7.56574275 1 -1.88294480 0.00000000 0.01236999 1 0.95985297 -1.68802155 0.63328666 1 0.95985297 1.68802155 0.63328666 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.525214D+00 0.133496D+01 0.445295D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.525214D+00 0.133496D+01 0.445295D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.864054D+02 0.128040D+02 0.142463D+02 aniso 0.508574D+02 0.753629D+01 0.838526D+01 xx 0.104245D+03 0.154476D+02 0.171878D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.551102D+02 0.816649D+01 0.908644D+01 zx -0.110819D+02 -0.164217D+01 -0.182716D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.998606D+02 0.147978D+02 0.164648D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H8O1\ESSELMAN\24-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H8O anisole\\0,1\C,0.0658350947,0.,0.1417757981\O,0.104 1735074,0.,1.5608075786\C,1.3223583798,0.,2.1773451337\C,1.2947430941, 0.,3.5750980207\C,2.4799723948,0.,4.2919208804\C,3.7088639452,0.,3.631 7648164\C,3.7307987048,0.,2.2445296208\C,2.5462111608,0.,1.5082760355\ 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 23 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.4 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 22:02:22 2025.