Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262195/Gau-80139.inp" -scrdir="/scratch/webmo-1704971/262195/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 80140. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-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; ---------------------- C9H8O cinnamyl alcohol ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 O 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 9 B12 8 A11 5 D10 0 H 8 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.309 B9 1.54 B10 1.275 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 0. D11 0. D12 180. D13 180. D14 180. D15 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,17) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,16) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,15) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.309 estimate D2E/DX2 ! ! R14 R(8,14) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.54 estimate D2E/DX2 ! ! R16 R(9,13) 1.09 estimate D2E/DX2 ! ! R17 R(10,11) 1.275 estimate D2E/DX2 ! ! R18 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,18) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,18) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,15) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,14) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,14) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,13) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,13) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,12) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,17) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(18,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(18,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 180.0 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(17,2,3,16) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,15) 180.0 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(16,3,4,15) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(15,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,14) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,14) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,13) 0.0 estimate D2E/DX2 ! ! D31 D(14,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(14,8,9,13) 180.0 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(8,9,10,12) 180.0 estimate D2E/DX2 ! ! D35 D(13,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(13,9,10,12) 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= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 6 0 4.934613 0.000000 -0.115500 10 6 0 6.268292 0.000000 -0.885500 11 8 0 6.268292 0.000000 -2.160500 12 1 0 7.212260 0.000000 -0.340500 13 1 0 4.934613 0.000000 0.974500 14 1 0 3.800985 0.000000 -1.860000 15 1 0 3.411274 0.000000 1.969500 16 1 0 1.233653 0.000000 3.226750 17 1 0 -0.943968 0.000000 1.969500 18 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 C 4.935964 5.169333 4.332405 2.908471 2.470008 10 C 6.330529 6.680388 5.872102 4.447875 3.902768 11 O 6.630177 7.221060 6.619210 5.224913 4.372099 12 H 7.220293 7.425087 6.471515 5.062589 4.757155 13 H 5.029916 4.955089 3.879166 2.508007 2.652782 14 H 4.231677 5.023488 4.750285 3.544946 2.288733 15 H 3.939000 3.454536 2.184034 1.090000 2.184034 16 H 3.454536 2.184034 1.090000 2.184034 3.454536 17 H 2.184034 1.090000 2.184034 3.454536 3.939000 18 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 C 3.748761 4.067214 1.309000 0.000000 10 C 5.037619 5.117423 2.470008 1.540000 0.000000 11 O 5.238799 5.047369 2.832153 2.441460 1.275000 12 H 5.990153 6.154709 3.438206 2.288733 1.090000 13 H 4.067214 4.626818 2.080479 1.090000 2.288733 14 H 2.812210 2.567982 1.090000 2.080479 2.652782 15 H 3.454536 4.355242 2.767081 2.582206 4.039007 16 H 3.939000 5.029000 4.750285 4.986756 6.500630 17 H 3.454536 4.355242 5.479000 6.237382 7.756785 18 H 2.184034 2.514500 4.750285 5.894250 7.220293 11 12 13 14 15 11 O 0.000000 12 H 2.050238 0.000000 13 H 3.406894 2.630000 0.000000 14 H 2.485538 3.734390 3.052786 0.000000 15 H 5.021897 4.447875 1.819502 3.849279 0.000000 16 H 7.373605 6.961969 4.332405 5.697914 2.514500 17 H 8.311052 8.477036 5.962192 6.097512 4.355242 18 H 7.390976 8.158791 6.071786 4.923800 5.029000 16 17 18 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477229 -2.520821 -0.000000 2 6 0 0.243576 -3.233071 -0.000000 3 6 0 -0.990077 -2.520821 -0.000000 4 6 0 -0.990077 -1.096321 0.000000 5 6 0 0.243576 -0.384071 -0.000000 6 6 0 1.477229 -1.096321 -0.000000 7 1 0 2.421197 -0.551321 -0.000000 8 6 0 0.243576 1.155929 0.000000 9 6 0 -0.890051 1.810429 0.000000 10 6 0 -0.890051 3.350429 0.000000 11 8 0 0.214131 3.987929 0.000000 12 1 0 -1.834019 3.895429 0.000000 13 1 0 -1.834019 1.265429 0.000000 14 1 0 1.187544 1.700929 -0.000000 15 1 0 -1.934045 -0.551321 0.000000 16 1 0 -1.934045 -3.065821 0.000000 17 1 0 0.243576 -4.323071 -0.000000 18 1 0 2.421197 -3.065821 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517190 0.6160825 0.5396789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 437.7568687888 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.65D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.078904127 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12449 -10.27507 -10.21354 -10.20655 -10.20093 Alpha occ. eigenvalues -- -10.20049 -10.20047 -10.19989 -10.19931 -10.19102 Alpha occ. eigenvalues -- -1.01897 -0.86740 -0.81479 -0.75948 -0.74930 Alpha occ. eigenvalues -- -0.66134 -0.62635 -0.60718 -0.55285 -0.53808 Alpha occ. eigenvalues -- -0.49866 -0.47085 -0.46865 -0.44109 -0.43753 Alpha occ. eigenvalues -- -0.42973 -0.39496 -0.39384 -0.37913 -0.36505 Alpha occ. eigenvalues -- -0.36067 -0.31627 -0.27021 -0.26765 -0.25095 Alpha virt. eigenvalues -- -0.09397 -0.03860 -0.02482 -0.00385 0.00600 Alpha virt. eigenvalues -- 0.01759 0.02738 0.03379 0.04024 0.04706 Alpha virt. eigenvalues -- 0.04734 0.05560 0.05821 0.06766 0.08027 Alpha virt. eigenvalues -- 0.08097 0.08562 0.09605 0.10175 0.11193 Alpha virt. eigenvalues -- 0.12279 0.12832 0.13385 0.13545 0.14124 Alpha virt. eigenvalues -- 0.14373 0.14661 0.15753 0.16035 0.16379 Alpha virt. eigenvalues -- 0.16911 0.17909 0.18360 0.18605 0.19035 Alpha virt. eigenvalues -- 0.19159 0.19183 0.20469 0.21039 0.22060 Alpha virt. eigenvalues -- 0.22227 0.22550 0.22868 0.23749 0.24894 Alpha virt. eigenvalues -- 0.26316 0.27169 0.27788 0.27911 0.29010 Alpha virt. eigenvalues -- 0.29393 0.29541 0.30408 0.30605 0.32908 Alpha virt. eigenvalues -- 0.33977 0.34648 0.36068 0.38101 0.41164 Alpha virt. eigenvalues -- 0.41959 0.44660 0.46262 0.47002 0.49075 Alpha virt. eigenvalues -- 0.49816 0.49960 0.50400 0.51336 0.51475 Alpha virt. eigenvalues -- 0.51655 0.52508 0.53000 0.53975 0.54635 Alpha virt. eigenvalues -- 0.54750 0.58564 0.58674 0.59215 0.59938 Alpha virt. eigenvalues -- 0.61243 0.61583 0.62319 0.62534 0.64190 Alpha virt. eigenvalues -- 0.65051 0.65896 0.67351 0.68249 0.69067 Alpha virt. eigenvalues -- 0.69160 0.70522 0.71174 0.71786 0.73984 Alpha virt. eigenvalues -- 0.74783 0.75188 0.76488 0.77305 0.77932 Alpha virt. eigenvalues -- 0.79741 0.80296 0.80371 0.81243 0.81460 Alpha virt. eigenvalues -- 0.81560 0.83479 0.84916 0.86383 0.87508 Alpha virt. eigenvalues -- 0.89878 0.93306 0.95470 0.99764 1.01553 Alpha virt. eigenvalues -- 1.02316 1.04224 1.06824 1.07862 1.08882 Alpha virt. eigenvalues -- 1.09549 1.11257 1.13841 1.15502 1.16087 Alpha virt. eigenvalues -- 1.19366 1.20160 1.21475 1.22018 1.23388 Alpha virt. eigenvalues -- 1.25558 1.26634 1.28423 1.28981 1.29900 Alpha virt. eigenvalues -- 1.30724 1.32762 1.32953 1.33902 1.36236 Alpha virt. eigenvalues -- 1.41818 1.43184 1.46255 1.48977 1.50372 Alpha virt. eigenvalues -- 1.51236 1.52436 1.52731 1.53863 1.56359 Alpha virt. eigenvalues -- 1.56900 1.61060 1.64593 1.65129 1.68776 Alpha virt. eigenvalues -- 1.71644 1.72269 1.72546 1.74886 1.83125 Alpha virt. eigenvalues -- 1.84317 1.87126 1.90921 1.94425 1.96859 Alpha virt. eigenvalues -- 1.98999 2.05826 2.08485 2.16429 2.18131 Alpha virt. eigenvalues -- 2.20045 2.21433 2.28522 2.29780 2.41411 Alpha virt. eigenvalues -- 2.43023 2.47051 2.50965 2.55024 2.57965 Alpha virt. eigenvalues -- 2.60890 2.61293 2.64825 2.69839 2.70452 Alpha virt. eigenvalues -- 2.71614 2.72586 2.72789 2.74514 2.76293 Alpha virt. eigenvalues -- 2.77172 2.80394 2.80842 2.81349 2.81875 Alpha virt. eigenvalues -- 2.86669 2.88200 2.91634 2.93639 2.95111 Alpha virt. eigenvalues -- 3.00327 3.05778 3.06385 3.08129 3.09442 Alpha virt. eigenvalues -- 3.11828 3.15710 3.16360 3.18810 3.22674 Alpha virt. eigenvalues -- 3.23385 3.27644 3.29918 3.30137 3.30567 Alpha virt. eigenvalues -- 3.32253 3.33185 3.33307 3.34739 3.35969 Alpha virt. eigenvalues -- 3.41143 3.43281 3.43870 3.44095 3.46598 Alpha virt. eigenvalues -- 3.47688 3.50620 3.52020 3.53516 3.53765 Alpha virt. eigenvalues -- 3.55259 3.56752 3.57986 3.59662 3.61916 Alpha virt. eigenvalues -- 3.63527 3.66966 3.67802 3.69650 3.70808 Alpha virt. eigenvalues -- 3.71853 3.72947 3.74066 3.74580 3.78382 Alpha virt. eigenvalues -- 3.82036 3.84308 3.87392 3.90716 3.91767 Alpha virt. eigenvalues -- 3.92521 3.95410 3.95909 4.02275 4.09433 Alpha virt. eigenvalues -- 4.14937 4.22085 4.37184 4.46586 4.48235 Alpha virt. eigenvalues -- 4.55780 4.73623 4.74156 5.02245 5.02514 Alpha virt. eigenvalues -- 5.15952 5.19290 5.85682 6.78137 6.85119 Alpha virt. eigenvalues -- 6.98383 7.19851 7.23041 23.64715 23.75138 Alpha virt. eigenvalues -- 23.89806 23.91210 23.94143 23.98339 24.04277 Alpha virt. eigenvalues -- 24.07017 24.26152 49.94382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.977914 0.302831 0.712061 -0.440464 0.925298 -0.638735 2 C 0.302831 5.022923 0.169358 0.239552 -0.365066 0.260408 3 C 0.712061 0.169358 8.288906 -1.795835 0.280968 -0.882051 4 C -0.440464 0.239552 -1.795835 7.385057 0.454332 -0.136820 5 C 0.925298 -0.365066 0.280968 0.454332 8.052584 -1.283561 6 C -0.638735 0.260408 -0.882051 -0.136820 -1.283561 7.287072 7 H -0.044810 0.024430 -0.008299 0.006269 -0.083555 0.437365 8 C -0.734954 0.052231 0.004068 -0.212286 -2.551515 1.356564 9 C -0.190113 0.024729 -0.459297 0.386061 -0.730935 -0.184206 10 C -0.024167 0.008108 -0.095184 -0.046068 0.085933 -0.011565 11 O 0.005805 -0.000411 0.005491 0.011944 0.112765 0.012352 12 H 0.000633 -0.000111 0.002283 0.007078 0.007337 0.001766 13 H 0.006728 -0.003709 0.038509 0.019911 -0.049600 -0.004600 14 H 0.007480 -0.000536 0.003794 0.001643 -0.098770 0.013479 15 H -0.003857 0.014638 -0.129903 0.448725 -0.015497 0.014219 16 H 0.018612 -0.059095 0.371933 -0.012490 0.024462 -0.007802 17 H -0.065243 0.422841 -0.064608 0.016367 -0.002188 0.027295 18 H 0.399869 -0.059982 0.016549 -0.005249 0.019592 -0.038974 7 8 9 10 11 12 1 C -0.044810 -0.734954 -0.190113 -0.024167 0.005805 0.000633 2 C 0.024430 0.052231 0.024729 0.008108 -0.000411 -0.000111 3 C -0.008299 0.004068 -0.459297 -0.095184 0.005491 0.002283 4 C 0.006269 -0.212286 0.386061 -0.046068 0.011944 0.007078 5 C -0.083555 -2.551515 -0.730935 0.085933 0.112765 0.007337 6 C 0.437365 1.356564 -0.184206 -0.011565 0.012352 0.001766 7 H 0.566695 -0.000622 -0.000100 0.000081 -0.000073 -0.000000 8 C -0.000622 7.977452 0.287944 -0.185634 0.088603 0.092564 9 C -0.000100 0.287944 6.448866 0.191115 -0.276539 -0.120620 10 C 0.000081 -0.185634 0.191115 5.451771 0.390650 0.346684 11 O -0.000073 0.088603 -0.276539 0.390650 8.111238 -0.053540 12 H -0.000000 0.092564 -0.120620 0.346684 -0.053540 0.601720 13 H 0.000105 0.035686 0.341561 -0.096612 0.003749 0.001989 14 H 0.004955 0.463819 -0.029529 -0.040655 0.008794 0.000596 15 H -0.000410 -0.034656 0.012411 0.007630 0.000025 0.000123 16 H 0.000083 -0.004091 0.003683 0.000124 -0.000000 0.000000 17 H -0.000346 0.001518 -0.000202 -0.000013 0.000000 -0.000000 18 H -0.004849 0.002790 0.000531 0.000039 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006728 0.007480 -0.003857 0.018612 -0.065243 0.399869 2 C -0.003709 -0.000536 0.014638 -0.059095 0.422841 -0.059982 3 C 0.038509 0.003794 -0.129903 0.371933 -0.064608 0.016549 4 C 0.019911 0.001643 0.448725 -0.012490 0.016367 -0.005249 5 C -0.049600 -0.098770 -0.015497 0.024462 -0.002188 0.019592 6 C -0.004600 0.013479 0.014219 -0.007802 0.027295 -0.038974 7 H 0.000105 0.004955 -0.000410 0.000083 -0.000346 -0.004849 8 C 0.035686 0.463819 -0.034656 -0.004091 0.001518 0.002790 9 C 0.341561 -0.029529 0.012411 0.003683 -0.000202 0.000531 10 C -0.096612 -0.040655 0.007630 0.000124 -0.000013 0.000039 11 O 0.003749 0.008794 0.000025 -0.000000 0.000000 0.000000 12 H 0.001989 0.000596 0.000123 0.000000 -0.000000 0.000000 13 H 0.617963 0.008021 0.002525 0.000046 -0.000001 -0.000000 14 H 0.008021 0.515603 -0.000243 0.000016 -0.000001 -0.000017 15 H 0.002525 -0.000243 0.605133 -0.004677 -0.000362 0.000096 16 H 0.000046 0.000016 -0.004677 0.578479 -0.004661 -0.000355 17 H -0.000001 -0.000001 -0.000362 -0.004661 0.577785 -0.004633 18 H -0.000000 -0.000017 0.000096 -0.000355 -0.004633 0.577495 Mulliken charges: 1 1 C -0.214888 2 C -0.053139 3 C -0.458743 4 C -0.327726 5 C 1.217416 6 C -0.222208 7 H 0.103081 8 C -0.639482 9 C 0.294640 10 C 0.017763 11 O -0.420854 12 H 0.111497 13 H 0.077729 14 H 0.141549 15 H 0.084081 16 H 0.095734 17 H 0.096453 18 H 0.097097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117792 2 C 0.043314 3 C -0.363009 4 C -0.243645 5 C 1.217416 6 C -0.119127 8 C -0.497933 9 C 0.372369 10 C 0.129260 11 O -0.420854 Electronic spatial extent (au): = 1958.0258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6364 Y= -3.3065 Z= -0.0000 Tot= 3.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3189 YY= -67.2404 ZZ= -63.5366 XY= -7.1409 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0464 YY= -6.8751 ZZ= -3.1713 XY= -7.1409 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0974 YYY= -81.7787 ZZZ= 0.0000 XYY= -26.1079 XXY= 5.7155 XXZ= 0.0000 XZZ= -0.4374 YZZ= 12.0799 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.5154 YYYY= -2357.7843 ZZZZ= -74.4711 XXXY= 97.8240 XXXZ= 0.0000 YYYX= 0.6982 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -375.2315 XXZZ= -92.7270 YYZZ= -394.6069 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.5682 N-N= 4.377568687888D+02 E-N=-1.859247339170D+03 KE= 4.205492049278D+02 Symmetry A' KE= 4.083162932318D+02 Symmetry A" KE= 1.223291169594D+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 0.020834383 0.000000000 0.011988561 2 6 0.018735214 0.000000000 -0.013309372 3 6 0.004554523 -0.000000000 -0.024868913 4 6 -0.029590863 -0.000000000 -0.004347066 5 6 0.011673981 -0.000000000 -0.013435509 6 6 -0.005091901 0.000000000 0.024600947 7 1 0.000586281 0.000000000 0.004758653 8 6 -0.059402380 -0.000000000 0.010690907 9 6 0.063337670 0.000000000 -0.001796590 10 6 -0.042270524 -0.000000000 -0.068734814 11 8 0.006818749 0.000000000 0.078591537 12 1 0.003296341 0.000000000 0.004371631 13 1 0.008986944 0.000000000 -0.006838746 14 1 -0.002626265 0.000000000 0.004051781 15 1 -0.008665689 -0.000000000 -0.000692839 16 1 0.000165567 -0.000000000 -0.004958319 17 1 0.004280122 0.000000000 -0.002494492 18 1 0.004377848 0.000000000 0.002422643 ------------------------------------------------------------------- Cartesian Forces: Max 0.078591537 RMS 0.021227775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078591560 RMS 0.014575186 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03293 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 0.74643 RFO step: Lambda=-3.76072605D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.12799763 RMS(Int)= 0.00503430 Iteration 2 RMS(Cart)= 0.00777810 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 ClnCor: largest displacement from symmetrization is 7.76D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03099 0.00000 -0.06563 -0.06562 2.62629 R2 2.69191 -0.02969 0.00000 -0.06253 -0.06252 2.62940 R3 2.05980 -0.00500 0.00000 -0.01242 -0.01242 2.04738 R4 2.69191 -0.02796 0.00000 -0.05917 -0.05917 2.63275 R5 2.05980 -0.00495 0.00000 -0.01230 -0.01230 2.04750 R6 2.69191 -0.03177 0.00000 -0.06673 -0.06674 2.62518 R7 2.05980 -0.00496 0.00000 -0.01231 -0.01231 2.04749 R8 2.69191 -0.01968 0.00000 -0.04092 -0.04094 2.65098 R9 2.05980 -0.00785 0.00000 -0.01950 -0.01950 2.04030 R10 2.69191 -0.02389 0.00000 -0.04987 -0.04987 2.64205 R11 2.91018 -0.02910 0.00000 -0.08635 -0.08635 2.82383 R12 2.05980 -0.00476 0.00000 -0.01182 -0.01182 2.04798 R13 2.47365 0.03758 0.00000 0.05255 0.05255 2.52620 R14 2.05980 -0.00405 0.00000 -0.01006 -0.01006 2.04974 R15 2.91018 -0.03496 0.00000 -0.10375 -0.10375 2.80643 R16 2.05980 -0.00684 0.00000 -0.01698 -0.01698 2.04282 R17 2.40940 -0.07859 0.00000 -0.09602 -0.09602 2.31338 R18 2.05980 0.00504 0.00000 0.01252 0.01252 2.07232 A1 2.09440 0.00026 0.00000 -0.00053 -0.00051 2.09389 A2 2.09440 -0.00003 0.00000 0.00072 0.00071 2.09510 A3 2.09440 -0.00022 0.00000 -0.00019 -0.00020 2.09420 A4 2.09440 -0.00072 0.00000 -0.00467 -0.00466 2.08974 A5 2.09440 0.00034 0.00000 0.00224 0.00223 2.09662 A6 2.09440 0.00038 0.00000 0.00244 0.00243 2.09683 A7 2.09440 0.00189 0.00000 0.00601 0.00601 2.10040 A8 2.09440 -0.00077 0.00000 -0.00218 -0.00218 2.09222 A9 2.09440 -0.00111 0.00000 -0.00383 -0.00383 2.09057 A10 2.09440 0.00202 0.00000 0.00804 0.00801 2.10241 A11 2.09440 -0.00486 0.00000 -0.02266 -0.02264 2.07175 A12 2.09440 0.00283 0.00000 0.01462 0.01463 2.10902 A13 2.09440 -0.00777 0.00000 -0.02494 -0.02495 2.06944 A14 2.09440 0.02002 0.00000 0.06621 0.06622 2.16062 A15 2.09440 -0.01225 0.00000 -0.04128 -0.04127 2.05313 A16 2.09440 0.00432 0.00000 0.01609 0.01610 2.11049 A17 2.09440 -0.00155 0.00000 -0.00512 -0.00512 2.08927 A18 2.09440 -0.00276 0.00000 -0.01097 -0.01098 2.08342 A19 2.09440 0.03268 0.00000 0.12150 0.12150 2.21590 A20 2.09440 -0.01904 0.00000 -0.07386 -0.07386 2.02053 A21 2.09440 -0.01363 0.00000 -0.04764 -0.04764 2.04675 A22 2.09440 0.00043 0.00000 0.00161 0.00161 2.09600 A23 2.09440 0.00904 0.00000 0.04406 0.04406 2.13846 A24 2.09440 -0.00947 0.00000 -0.04567 -0.04567 2.04873 A25 2.09440 0.01242 0.00000 0.04619 0.04619 2.14058 A26 2.09440 -0.00841 0.00000 -0.03377 -0.03377 2.06063 A27 2.09440 -0.00401 0.00000 -0.01242 -0.01242 2.08198 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.078592 0.000450 NO RMS Force 0.014575 0.000300 NO Maximum Displacement 0.493616 0.001800 NO RMS Displacement 0.126967 0.001200 NO Predicted change in Energy=-2.046268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070424 -0.000000 -0.022415 2 6 0 -0.009839 -0.000000 1.365040 3 6 0 1.158007 0.000000 2.124721 4 6 0 2.400021 0.000000 1.502442 5 6 0 2.494146 -0.000000 0.102767 6 6 0 1.313911 -0.000000 -0.646740 7 1 0 1.371506 -0.000000 -1.728955 8 6 0 3.788943 0.000000 -0.643188 9 6 0 5.018645 0.000000 -0.118895 10 6 0 6.207551 0.000000 -1.008849 11 8 0 6.118525 0.000000 -2.229796 12 1 0 7.200473 0.000000 -0.543350 13 1 0 5.195823 0.000000 0.947500 14 1 0 3.709899 -0.000000 -1.724980 15 1 0 3.287832 0.000000 2.116857 16 1 0 1.098118 0.000000 3.206549 17 1 0 -0.976803 -0.000000 1.853845 18 1 0 -0.834578 -0.000000 -0.618052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389774 0.000000 3 C 2.406872 1.393190 0.000000 4 C 2.784280 2.413774 1.389183 0.000000 5 C 2.426953 2.804153 2.423545 1.402837 0.000000 6 C 1.391417 2.408230 2.775843 2.408032 1.398111 7 H 2.145948 3.388350 3.859585 3.391131 2.148377 8 C 3.769979 4.296943 3.818789 2.555941 1.494305 9 C 4.949162 5.242872 4.465237 3.079923 2.534212 10 C 6.215898 6.655170 5.942824 4.561126 3.876218 11 O 6.438327 7.104905 6.600648 5.268479 4.310100 12 H 7.149055 7.458589 6.605301 5.218200 4.750472 13 H 5.216364 5.222380 4.205926 2.850346 2.830659 14 H 4.018022 4.835769 4.618695 3.483106 2.195156 15 H 3.863703 3.382287 2.129840 1.079683 2.164832 16 H 3.388564 2.149122 1.083484 2.144512 3.403287 17 H 2.148729 1.083490 2.151926 3.395059 3.887642 18 H 1.083426 2.147754 3.390162 3.867703 3.405875 6 7 8 9 10 6 C 0.000000 7 H 1.083747 0.000000 8 C 2.475035 2.650073 0.000000 9 C 3.742149 3.986717 1.336806 0.000000 10 C 4.907019 4.889364 2.446094 1.485098 0.000000 11 O 5.058694 4.773366 2.818559 2.380260 1.224188 12 H 5.887470 5.948320 3.412991 2.222732 1.096624 13 H 4.196528 4.667848 2.123582 1.081013 2.202474 14 H 2.627424 2.338396 1.084675 2.071793 2.598290 15 H 3.396150 4.296810 2.805167 2.827419 4.277242 16 H 3.859326 4.943070 4.696915 5.140925 6.623888 17 H 3.391208 4.283808 5.380289 6.311664 7.733690 18 H 2.148681 2.470003 4.623589 5.874469 7.052965 11 12 13 14 15 11 O 0.000000 12 H 2.003675 0.000000 13 H 3.308562 2.498250 0.000000 14 H 2.460959 3.685154 3.057796 0.000000 15 H 5.187120 4.731328 2.237817 3.864951 0.000000 16 H 7.399887 7.162436 4.679155 5.580446 2.445870 17 H 8.186562 8.521408 6.238812 5.896877 4.272738 18 H 7.137462 8.035399 6.230305 4.677345 4.947120 16 17 18 16 H 0.000000 17 H 2.476914 0.000000 18 H 4.285193 2.475985 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581006 -2.779159 0.000000 2 6 0 -0.766273 -3.120203 0.000000 3 6 0 -1.732985 -2.116984 0.000000 4 6 0 -1.356660 -0.779744 0.000000 5 6 0 0.000000 -0.422778 0.000000 6 6 0 0.959061 -1.440087 0.000000 7 1 0 2.010886 -1.178992 0.000000 8 6 0 0.487796 0.989668 -0.000000 9 6 0 -0.259461 2.098116 -0.000000 10 6 0 0.389752 3.433795 -0.000000 11 8 0 1.605520 3.577131 -0.000000 12 1 0 -0.255019 4.320844 -0.000000 13 1 0 -1.340122 2.070554 -0.000000 14 1 0 1.565030 1.116505 -0.000000 15 1 0 -2.127797 -0.024057 0.000000 16 1 0 -2.783996 -2.380258 0.000000 17 1 0 -1.063514 -4.162123 0.000000 18 1 0 1.336952 -3.555276 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4930313 0.6253675 0.5489599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.6855229449 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.24D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262195/Gau-80140.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.985516 0.000000 0.000000 0.169585 Ang= 19.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.099220627 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0043 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 0.000920721 0.000000000 -0.000908539 2 6 -0.000558387 -0.000000000 -0.000441159 3 6 0.002385264 0.000000000 -0.000949813 4 6 -0.003943876 -0.000000000 0.000280585 5 6 0.017068798 0.000000000 -0.010455414 6 6 -0.004330887 -0.000000000 0.000694698 7 1 0.000285681 0.000000000 -0.000103633 8 6 -0.020989221 -0.000000000 0.013560572 9 6 0.012649413 0.000000000 -0.003815687 10 6 -0.015718895 -0.000000000 -0.017567886 11 8 0.005035030 0.000000000 0.012926964 12 1 0.003301288 0.000000000 0.005280450 13 1 0.000545942 0.000000000 0.002279913 14 1 0.000147120 -0.000000000 -0.000696667 15 1 0.002624414 0.000000000 0.000062305 16 1 0.000286366 0.000000000 -0.000013658 17 1 0.000090234 0.000000000 0.000077970 18 1 0.000200995 0.000000000 -0.000211001 ------------------------------------------------------------------- Cartesian Forces: Max 0.020989221 RMS 0.006151526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018996594 RMS 0.003214983 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-02 DEPred=-2.05D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01282 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01785 0.01844 0.03293 Eigenvalues --- 0.15805 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16228 0.20543 0.22000 Eigenvalues --- 0.22000 0.22000 0.22783 0.23548 0.25961 Eigenvalues --- 0.26086 0.29226 0.34690 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35151 Eigenvalues --- 0.38227 0.38560 0.41664 0.41790 0.41790 Eigenvalues --- 0.46051 0.64514 0.72316 RFO step: Lambda=-2.61910095D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14443. Iteration 1 RMS(Cart)= 0.02905051 RMS(Int)= 0.00052154 Iteration 2 RMS(Cart)= 0.00053961 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 4.92D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62629 0.00029 -0.00948 0.00693 -0.00255 2.62375 R2 2.62940 -0.00171 -0.00903 0.00126 -0.00777 2.62163 R3 2.04738 -0.00005 -0.00179 0.00100 -0.00079 2.04658 R4 2.63275 0.00109 -0.00855 0.00831 -0.00023 2.63252 R5 2.04750 -0.00005 -0.00178 0.00101 -0.00077 2.04673 R6 2.62518 -0.00236 -0.00964 -0.00049 -0.01013 2.61504 R7 2.04749 -0.00003 -0.00178 0.00106 -0.00071 2.04677 R8 2.65098 -0.00133 -0.00591 0.00001 -0.00591 2.64507 R9 2.04030 0.00219 -0.00282 0.00899 0.00618 2.04648 R10 2.64205 0.00226 -0.00720 0.01076 0.00356 2.64560 R11 2.82383 -0.01900 -0.01247 -0.06706 -0.07953 2.74430 R12 2.04798 0.00012 -0.00171 0.00150 -0.00021 2.04778 R13 2.52620 0.00499 0.00759 0.00423 0.01182 2.53801 R14 2.04974 0.00068 -0.00145 0.00318 0.00173 2.05147 R15 2.80643 -0.00629 -0.01498 -0.01487 -0.02985 2.77658 R16 2.04282 0.00234 -0.00245 0.00923 0.00677 2.04959 R17 2.31338 -0.01326 -0.01387 -0.01203 -0.02589 2.28749 R18 2.07232 0.00523 0.00181 0.01588 0.01769 2.09000 A1 2.09389 -0.00048 -0.00007 -0.00186 -0.00194 2.09195 A2 2.09510 0.00054 0.00010 0.00294 0.00304 2.09815 A3 2.09420 -0.00005 -0.00003 -0.00108 -0.00111 2.09309 A4 2.08974 0.00010 -0.00067 0.00113 0.00046 2.09020 A5 2.09662 0.00006 0.00032 0.00024 0.00056 2.09719 A6 2.09683 -0.00016 0.00035 -0.00138 -0.00103 2.09580 A7 2.10040 0.00019 0.00087 -0.00009 0.00078 2.10118 A8 2.09222 0.00020 -0.00031 0.00201 0.00169 2.09391 A9 2.09057 -0.00039 -0.00055 -0.00192 -0.00247 2.08809 A10 2.10241 0.00022 0.00116 -0.00025 0.00090 2.10331 A11 2.07175 0.00136 -0.00327 0.01258 0.00931 2.08106 A12 2.10902 -0.00158 0.00211 -0.01233 -0.01022 2.09881 A13 2.06944 0.00000 -0.00360 0.00242 -0.00118 2.06826 A14 2.16062 -0.00289 0.00956 -0.01969 -0.01012 2.15049 A15 2.05313 0.00288 -0.00596 0.01726 0.01130 2.06443 A16 2.11049 -0.00003 0.00233 -0.00136 0.00097 2.11146 A17 2.08927 0.00030 -0.00074 0.00236 0.00162 2.09089 A18 2.08342 -0.00027 -0.00159 -0.00100 -0.00259 2.08083 A19 2.21590 0.00168 0.01755 -0.00396 0.01359 2.22949 A20 2.02053 -0.00064 -0.01067 0.00488 -0.00579 2.01475 A21 2.04675 -0.00104 -0.00688 -0.00093 -0.00781 2.03895 A22 2.09600 0.00353 0.00023 0.01797 0.01820 2.11420 A23 2.13846 -0.00160 0.00636 -0.01287 -0.00650 2.13196 A24 2.04873 -0.00193 -0.00660 -0.00510 -0.01170 2.03703 A25 2.14058 0.00863 0.00667 0.03955 0.04622 2.18681 A26 2.06063 -0.00782 -0.00488 -0.04320 -0.04808 2.01255 A27 2.08198 -0.00081 -0.00179 0.00365 0.00185 2.08383 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018997 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.129305 0.001800 NO RMS Displacement 0.029154 0.001200 NO Predicted change in Energy=-1.656189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074011 -0.000000 -0.022256 2 6 0 0.008093 -0.000000 1.364605 3 6 0 1.183244 0.000000 2.112710 4 6 0 2.414808 0.000000 1.481668 5 6 0 2.497350 -0.000000 0.084393 6 6 0 1.308580 -0.000000 -0.655072 7 1 0 1.358883 -0.000000 -1.737541 8 6 0 3.757115 0.000000 -0.638058 9 6 0 4.998601 0.000000 -0.125692 10 6 0 6.180637 0.000000 -0.998411 11 8 0 6.156460 0.000000 -2.208655 12 1 0 7.154885 0.000000 -0.474925 13 1 0 5.181829 0.000000 0.943317 14 1 0 3.673885 -0.000000 -1.720452 15 1 0 3.316469 0.000000 2.081492 16 1 0 1.135835 0.000000 3.194778 17 1 0 -0.953150 -0.000000 1.863689 18 1 0 -0.834930 -0.000000 -0.611092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388427 0.000000 3 C 2.405925 1.393069 0.000000 4 C 2.782286 2.409560 1.383822 0.000000 5 C 2.425684 2.799169 2.416804 1.399710 0.000000 6 C 1.387305 2.402158 2.770618 2.406116 1.399994 7 H 2.143151 3.383481 3.854255 3.387961 2.148383 8 C 3.734228 4.250391 3.767165 2.508989 1.452220 9 C 4.925676 5.208278 4.423504 3.042958 2.510058 10 C 6.184153 6.609398 5.886680 4.509131 3.839149 11 O 6.463476 7.111302 6.588405 5.255326 4.318236 12 H 7.095328 7.379737 6.508176 5.128020 4.690999 13 H 5.198281 5.190860 4.166072 2.818905 2.818541 14 H 3.980322 4.791202 4.571261 3.440763 2.154461 15 H 3.865137 3.385156 2.133453 1.082951 2.158555 16 H 3.387740 2.149729 1.083107 2.137877 3.395323 17 H 2.147522 1.083085 2.150859 3.389555 3.882248 18 H 1.083006 2.148038 3.390003 3.865286 3.404085 6 7 8 9 10 6 C 0.000000 7 H 1.083637 0.000000 8 C 2.448593 2.638253 0.000000 9 C 3.727801 3.980654 1.343059 0.000000 10 C 4.884139 4.878076 2.450166 1.469302 0.000000 11 O 5.090733 4.820653 2.867688 2.383144 1.210486 12 H 5.849080 5.931934 3.401685 2.184382 1.105983 13 H 4.190095 4.669252 2.128511 1.084597 2.183558 14 H 2.594167 2.315065 1.085589 2.073194 2.608667 15 H 3.394171 4.291521 2.755017 2.775109 4.205860 16 H 3.853724 4.937360 4.643463 5.093769 6.559944 17 H 3.385200 4.279527 5.333417 6.275427 7.686516 18 H 2.143962 2.466111 4.592124 5.853691 7.026250 11 12 13 14 15 11 O 0.000000 12 H 2.000669 0.000000 13 H 3.299218 2.429889 0.000000 14 H 2.530123 3.697120 3.060973 0.000000 15 H 5.144989 4.611801 2.185179 3.818707 0.000000 16 H 7.375892 7.049517 4.630242 5.531834 2.448382 17 H 8.193324 8.438564 6.203632 5.852822 4.275171 18 H 7.171593 7.990976 6.214304 4.643285 4.948143 16 17 18 16 H 0.000000 17 H 2.477026 0.000000 18 H 4.285856 2.477603 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470031 -2.798844 -0.000000 2 6 0 -0.891127 -3.072668 -0.000000 3 6 0 -1.807519 -2.023447 -0.000000 4 6 0 -1.368951 -0.710961 -0.000000 5 6 0 -0.000000 -0.419135 -0.000000 6 6 0 0.909900 -1.483120 -0.000000 7 1 0 1.972480 -1.270531 -0.000000 8 6 0 0.524694 0.934984 0.000000 9 6 0 -0.168624 2.085252 0.000000 10 6 0 0.516322 3.385136 0.000000 11 8 0 1.716428 3.543318 0.000000 12 1 0 -0.147783 4.269535 0.000000 13 1 0 -1.253031 2.105560 0.000000 14 1 0 1.607289 1.015550 0.000000 15 1 0 -2.097604 0.090193 0.000000 16 1 0 -2.870138 -2.233116 -0.000000 17 1 0 -1.239908 -4.098058 -0.000000 18 1 0 1.188916 -3.608848 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336813 0.6297017 0.5529062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.4143151888 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.07D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262195/Gau-80140.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999822 -0.000000 0.000000 0.018868 Ang= 2.16 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") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.100653067 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.000918093 -0.000000000 -0.001009523 2 6 -0.001301267 0.000000000 0.000834633 3 6 0.000138491 0.000000000 0.001865483 4 6 -0.000509110 0.000000000 0.003013175 5 6 0.000263053 -0.000000000 -0.001760255 6 6 -0.001934963 -0.000000000 -0.000643633 7 1 0.000301904 -0.000000000 -0.000285348 8 6 0.001127815 0.000000000 0.000273534 9 6 0.000459295 -0.000000000 -0.000805550 10 6 0.001095679 0.000000000 0.003852436 11 8 -0.000903315 -0.000000000 -0.006168578 12 1 0.001192276 0.000000000 0.001931038 13 1 0.000315005 -0.000000000 -0.000224835 14 1 0.001377105 -0.000000000 -0.000969559 15 1 -0.000052461 -0.000000000 -0.000297181 16 1 -0.000255049 0.000000000 0.000291481 17 1 -0.000172869 0.000000000 0.000187527 18 1 -0.000223496 -0.000000000 -0.000084847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168578 RMS 0.001292456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186045 RMS 0.001268959 Search for a local minimum. Step number 3 out of a maximum of 91 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= -1.43D-03 DEPred=-1.66D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.5931D-01 Trust test= 8.65D-01 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01281 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01783 0.01847 0.03293 Eigenvalues --- 0.14564 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16205 0.19765 0.22000 Eigenvalues --- 0.22000 0.22115 0.22767 0.23490 0.25935 Eigenvalues --- 0.28597 0.31428 0.34537 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34927 0.35294 Eigenvalues --- 0.38220 0.39052 0.41611 0.41790 0.42087 Eigenvalues --- 0.46959 0.63920 0.78055 RFO step: Lambda=-2.30597874D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12374. Iteration 1 RMS(Cart)= 0.00947317 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 ClnCor: largest displacement from symmetrization is 3.81D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 0.00184 0.00032 0.00299 0.00330 2.62705 R2 2.62163 0.00165 0.00096 0.00189 0.00285 2.62448 R3 2.04658 0.00023 0.00010 0.00039 0.00049 2.04707 R4 2.63252 0.00139 0.00003 0.00248 0.00250 2.63502 R5 2.04673 0.00024 0.00009 0.00041 0.00051 2.04724 R6 2.61504 0.00173 0.00125 0.00173 0.00299 2.61803 R7 2.04677 0.00030 0.00009 0.00058 0.00066 2.04744 R8 2.64507 0.00417 0.00073 0.00762 0.00836 2.65343 R9 2.04648 -0.00021 -0.00076 0.00035 -0.00041 2.04607 R10 2.64560 0.00275 -0.00044 0.00609 0.00565 2.65125 R11 2.74430 0.00510 0.00984 0.00235 0.01219 2.75649 R12 2.04778 0.00030 0.00003 0.00065 0.00067 2.04845 R13 2.53801 0.00145 -0.00146 0.00392 0.00246 2.54048 R14 2.05147 0.00086 -0.00021 0.00235 0.00214 2.05360 R15 2.77658 0.00134 0.00369 -0.00125 0.00244 2.77902 R16 2.04959 -0.00017 -0.00084 0.00056 -0.00028 2.04931 R17 2.28749 0.00619 0.00320 0.00288 0.00609 2.29357 R18 2.09000 0.00196 -0.00219 0.00769 0.00550 2.09550 A1 2.09195 0.00039 0.00024 0.00078 0.00101 2.09297 A2 2.09815 -0.00025 -0.00038 -0.00033 -0.00070 2.09745 A3 2.09309 -0.00014 0.00014 -0.00045 -0.00031 2.09277 A4 2.09020 0.00005 -0.00006 -0.00033 -0.00039 2.08981 A5 2.09719 0.00007 -0.00007 0.00078 0.00071 2.09789 A6 2.09580 -0.00011 0.00013 -0.00045 -0.00032 2.09548 A7 2.10118 -0.00018 -0.00010 -0.00077 -0.00087 2.10031 A8 2.09391 -0.00016 -0.00021 -0.00059 -0.00080 2.09311 A9 2.08809 0.00034 0.00031 0.00137 0.00168 2.08977 A10 2.10331 0.00091 -0.00011 0.00394 0.00383 2.10714 A11 2.08106 -0.00023 -0.00115 0.00065 -0.00050 2.08057 A12 2.09881 -0.00068 0.00126 -0.00459 -0.00333 2.09548 A13 2.06826 -0.00177 0.00015 -0.00617 -0.00602 2.06224 A14 2.15049 0.00080 0.00125 0.00143 0.00268 2.15318 A15 2.06443 0.00097 -0.00140 0.00474 0.00334 2.06777 A16 2.11146 0.00059 -0.00012 0.00256 0.00244 2.11390 A17 2.09089 -0.00000 -0.00020 0.00068 0.00048 2.09137 A18 2.08083 -0.00059 0.00032 -0.00324 -0.00292 2.07791 A19 2.22949 0.00176 -0.00168 0.00993 0.00825 2.23774 A20 2.01475 0.00060 0.00072 0.00306 0.00378 2.01852 A21 2.03895 -0.00236 0.00097 -0.01299 -0.01203 2.02692 A22 2.11420 0.00110 -0.00225 0.00722 0.00497 2.11917 A23 2.13196 -0.00019 0.00080 -0.00085 -0.00004 2.13192 A24 2.03703 -0.00091 0.00145 -0.00638 -0.00493 2.03210 A25 2.18681 -0.00040 -0.00572 0.00616 0.00044 2.18724 A26 2.01255 -0.00099 0.00595 -0.01364 -0.00769 2.00486 A27 2.08383 0.00139 -0.00023 0.00748 0.00726 2.09108 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006186 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.032884 0.001800 NO RMS Displacement 0.009470 0.001200 NO Predicted change in Energy=-1.449712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067696 -0.000000 -0.020838 2 6 0 -0.001091 0.000000 1.367632 3 6 0 1.173967 0.000000 2.118346 4 6 0 2.407405 0.000000 1.487496 5 6 0 2.496615 0.000000 0.086201 6 6 0 1.304235 -0.000000 -0.653116 7 1 0 1.356144 -0.000000 -1.735866 8 6 0 3.763343 -0.000000 -0.637071 9 6 0 5.009272 -0.000000 -0.132127 10 6 0 6.191128 -0.000000 -1.007262 11 8 0 6.165726 -0.000000 -2.220703 12 1 0 7.164614 -0.000000 -0.476256 13 1 0 5.199230 0.000000 0.935555 14 1 0 3.686165 -0.000000 -1.721046 15 1 0 3.308141 0.000000 2.088317 16 1 0 1.123926 0.000000 3.200648 17 1 0 -0.963219 0.000000 1.865590 18 1 0 -0.840694 -0.000000 -0.611001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390173 0.000000 3 C 2.408307 1.394393 0.000000 4 C 2.783759 2.411477 1.385403 0.000000 5 C 2.431277 2.807240 2.424667 1.404132 0.000000 6 C 1.388814 2.405680 2.774521 2.408154 1.402982 7 H 2.145092 3.387297 3.858515 3.390459 2.149558 8 C 3.746672 4.264950 3.781163 2.520387 1.458671 9 C 4.942830 5.230011 4.446819 3.064782 2.522125 10 C 6.202375 6.632020 5.911119 4.532149 3.852932 11 O 6.482698 7.134828 6.614001 5.279746 4.334072 12 H 7.111516 7.399138 6.528385 5.146587 4.701763 13 H 5.219897 5.218240 4.195442 2.845861 2.832936 14 H 3.998003 4.809967 4.588254 3.453979 2.163602 15 H 3.866397 3.386799 2.134386 1.082733 2.160334 16 H 3.390220 2.150723 1.083458 2.140609 3.403535 17 H 2.149744 1.083353 2.152081 3.391765 3.890589 18 H 1.083265 2.149400 3.392373 3.867020 3.409358 6 7 8 9 10 6 C 0.000000 7 H 1.083994 0.000000 8 C 2.459160 2.646121 0.000000 9 C 3.741488 3.989652 1.344361 0.000000 10 C 4.899708 4.889574 2.455846 1.470593 0.000000 11 O 5.107977 4.833958 2.877383 2.387370 1.213707 12 H 5.863047 5.943479 3.405071 2.182641 1.108892 13 H 4.206526 4.680362 2.129535 1.084448 2.181375 14 H 2.610376 2.330067 1.086720 2.067675 2.604675 15 H 3.395747 4.293561 2.763141 2.797181 4.230156 16 H 3.857979 4.941972 4.657747 5.118916 6.586580 17 H 3.388986 4.283682 5.348243 6.297740 7.709602 18 H 2.145342 2.468080 4.604111 5.869534 7.042978 11 12 13 14 15 11 O 0.000000 12 H 2.010192 0.000000 13 H 3.300921 2.419906 0.000000 14 H 2.529403 3.694471 3.057269 0.000000 15 H 5.170440 4.631352 2.214741 3.828074 0.000000 16 H 7.403431 7.071742 4.662483 5.548706 2.451137 17 H 8.217034 8.458482 6.232234 5.872030 4.277164 18 H 7.188954 8.006442 6.234782 4.660971 4.949662 16 17 18 16 H 0.000000 17 H 2.477611 0.000000 18 H 4.288169 2.479620 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485173 -2.802860 0.000000 2 6 0 -0.875504 -3.087709 0.000000 3 6 0 -1.800569 -2.044356 -0.000000 4 6 0 -1.370154 -0.727510 -0.000000 5 6 0 -0.000000 -0.420484 0.000000 6 6 0 0.916514 -1.482727 0.000000 7 1 0 1.977861 -1.262307 0.000000 8 6 0 0.516502 0.943682 -0.000000 9 6 0 -0.176882 2.095431 -0.000000 10 6 0 0.502878 3.399490 -0.000000 11 8 0 1.705389 3.563965 -0.000000 12 1 0 -0.173687 4.278070 -0.000000 13 1 0 -1.261130 2.116262 -0.000000 14 1 0 1.599226 1.036790 0.000000 15 1 0 -2.104312 0.068306 -0.000000 16 1 0 -2.861765 -2.262860 -0.000000 17 1 0 -1.217044 -4.115817 0.000000 18 1 0 1.209999 -3.607901 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5245771 0.6250394 0.5491747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.3488118532 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.10D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262195/Gau-80140.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002715 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.100795372 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000176739 -0.000000000 -0.000066008 2 6 -0.000126453 0.000000000 -0.000015887 3 6 0.000232291 -0.000000000 0.000085439 4 6 -0.000060479 -0.000000000 0.000362103 5 6 0.000193981 0.000000000 -0.000519578 6 6 -0.000109576 0.000000000 0.000082640 7 1 0.000054146 -0.000000000 -0.000090305 8 6 -0.000350497 0.000000000 0.000599854 9 6 -0.000811942 0.000000000 -0.000229203 10 6 0.000543801 -0.000000000 0.000473743 11 8 -0.000262841 0.000000000 -0.000431448 12 1 0.000030641 -0.000000000 0.000058353 13 1 0.000149123 -0.000000000 0.000132508 14 1 0.000190978 -0.000000000 -0.000304665 15 1 0.000174670 -0.000000000 -0.000097954 16 1 -0.000003182 0.000000000 -0.000006584 17 1 -0.000024701 0.000000000 0.000002667 18 1 0.000003301 0.000000000 -0.000035674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811942 RMS 0.000226516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591238 RMS 0.000154556 Search for a local minimum. Step number 4 out of a maximum of 91 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= -1.42D-04 DEPred=-1.45D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 8.4853D-01 8.7975D-02 Trust test= 9.82D-01 RLast= 2.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01278 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01771 0.01850 0.03293 Eigenvalues --- 0.13768 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16070 0.16222 0.20331 0.21975 Eigenvalues --- 0.22000 0.22001 0.22772 0.23454 0.26086 Eigenvalues --- 0.28657 0.32616 0.34454 0.34797 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34892 0.35874 Eigenvalues --- 0.38226 0.40243 0.41451 0.41789 0.42165 Eigenvalues --- 0.47298 0.64890 0.77006 RFO step: Lambda=-6.26988085D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01328. Iteration 1 RMS(Cart)= 0.00206220 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.58D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62705 0.00016 -0.00004 0.00035 0.00031 2.62735 R2 2.62448 -0.00013 -0.00004 -0.00032 -0.00036 2.62412 R3 2.04707 0.00002 -0.00001 0.00004 0.00003 2.04710 R4 2.63502 0.00021 -0.00003 0.00047 0.00044 2.63546 R5 2.04724 0.00002 -0.00001 0.00006 0.00005 2.04729 R6 2.61803 -0.00012 -0.00004 -0.00027 -0.00031 2.61772 R7 2.04744 -0.00001 -0.00001 -0.00002 -0.00003 2.04741 R8 2.65343 0.00016 -0.00011 0.00063 0.00052 2.65394 R9 2.04607 0.00009 0.00001 0.00016 0.00017 2.04624 R10 2.65125 -0.00013 -0.00008 -0.00023 -0.00030 2.65095 R11 2.75649 -0.00059 -0.00016 -0.00146 -0.00162 2.75487 R12 2.04845 0.00009 -0.00001 0.00026 0.00025 2.04870 R13 2.54048 -0.00033 -0.00003 -0.00032 -0.00036 2.54012 R14 2.05360 0.00029 -0.00003 0.00087 0.00084 2.05445 R15 2.77902 0.00019 -0.00003 0.00060 0.00057 2.77958 R16 2.04931 0.00016 0.00000 0.00036 0.00036 2.04967 R17 2.29357 0.00044 -0.00008 0.00070 0.00062 2.29420 R18 2.09550 0.00005 -0.00007 0.00033 0.00026 2.09576 A1 2.09297 0.00005 -0.00001 0.00027 0.00026 2.09323 A2 2.09745 0.00001 0.00001 0.00004 0.00005 2.09750 A3 2.09277 -0.00006 0.00000 -0.00032 -0.00031 2.09246 A4 2.08981 0.00003 0.00001 0.00014 0.00014 2.08995 A5 2.09789 -0.00002 -0.00001 -0.00010 -0.00011 2.09778 A6 2.09548 -0.00000 0.00000 -0.00003 -0.00003 2.09545 A7 2.10031 -0.00010 0.00001 -0.00039 -0.00038 2.09993 A8 2.09311 0.00005 0.00001 0.00012 0.00013 2.09324 A9 2.08977 0.00005 -0.00002 0.00027 0.00025 2.09002 A10 2.10714 -0.00005 -0.00005 -0.00002 -0.00007 2.10707 A11 2.08057 0.00021 0.00001 0.00109 0.00109 2.08166 A12 2.09548 -0.00016 0.00004 -0.00106 -0.00102 2.09446 A13 2.06224 0.00020 0.00008 0.00045 0.00053 2.06277 A14 2.15318 -0.00047 -0.00004 -0.00152 -0.00155 2.15162 A15 2.06777 0.00028 -0.00004 0.00107 0.00103 2.06880 A16 2.11390 -0.00012 -0.00003 -0.00044 -0.00048 2.11343 A17 2.09137 0.00011 -0.00001 0.00060 0.00059 2.09196 A18 2.07791 0.00001 0.00004 -0.00016 -0.00012 2.07779 A19 2.23774 -0.00035 -0.00011 -0.00095 -0.00106 2.23669 A20 2.01852 0.00039 -0.00005 0.00207 0.00202 2.02055 A21 2.02692 -0.00004 0.00016 -0.00113 -0.00097 2.02595 A22 2.11917 0.00007 -0.00007 0.00042 0.00035 2.11952 A23 2.13192 0.00009 0.00000 0.00080 0.00080 2.13272 A24 2.03210 -0.00016 0.00007 -0.00122 -0.00116 2.03094 A25 2.18724 -0.00036 -0.00001 -0.00167 -0.00168 2.18556 A26 2.00486 0.00014 0.00010 0.00039 0.00049 2.00535 A27 2.09108 0.00022 -0.00010 0.00129 0.00119 2.09227 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.007045 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-3.161086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067517 0.000000 -0.020555 2 6 0 -0.000021 0.000000 1.368140 3 6 0 1.175803 0.000000 2.118081 4 6 0 2.408374 -0.000000 1.485901 5 6 0 2.495900 0.000000 0.084226 6 6 0 1.303148 0.000000 -0.654185 7 1 0 1.354445 0.000000 -1.737096 8 6 0 3.762130 -0.000000 -0.638190 9 6 0 5.007178 -0.000000 -0.131579 10 6 0 6.190803 -0.000000 -1.004824 11 8 0 6.165478 -0.000000 -2.218596 12 1 0 7.163738 -0.000000 -0.472528 13 1 0 5.196537 -0.000000 0.936404 14 1 0 3.687484 0.000000 -1.722791 15 1 0 3.310525 -0.000000 2.084758 16 1 0 1.126732 -0.000000 3.200412 17 1 0 -0.961778 0.000000 1.866873 18 1 0 -0.841389 0.000000 -0.609951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390336 0.000000 3 C 2.408747 1.394624 0.000000 4 C 2.783707 2.411273 1.385238 0.000000 5 C 2.430642 2.806787 2.424711 1.404405 0.000000 6 C 1.388622 2.405836 2.775189 2.408629 1.402821 7 H 2.145390 3.387782 3.859314 3.390940 2.149449 8 C 3.745883 4.263700 3.779698 2.518813 1.457815 9 C 4.940909 5.226969 4.443017 3.061049 2.520534 10 C 6.201888 6.630027 5.907856 4.528849 3.852056 11 O 6.482015 7.132886 6.610872 5.276280 4.332297 12 H 7.110601 7.396453 6.524310 5.142852 4.700925 13 H 5.217530 5.214462 4.190783 2.841795 2.831898 14 H 4.000221 4.811606 4.589209 3.454248 2.164529 15 H 3.866451 3.387220 2.134982 1.082823 2.160033 16 H 3.390658 2.150998 1.083442 2.140597 3.403709 17 H 2.149845 1.083380 2.152292 3.391618 3.890163 18 H 1.083281 2.149592 3.392820 3.866983 3.408721 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 C 2.459034 2.646608 0.000000 9 C 3.740716 3.990005 1.344173 0.000000 10 C 4.900216 4.891480 2.456191 1.470893 0.000000 11 O 5.107802 4.835068 2.876416 2.386902 1.214036 12 H 5.863405 5.945336 3.405640 2.183346 1.109028 13 H 4.205764 4.680734 2.129993 1.084639 2.181039 14 H 2.612848 2.333082 1.087166 2.067257 2.604243 15 H 3.395787 4.293346 2.760144 2.791197 4.223922 16 H 3.858632 4.942756 4.656199 5.114687 6.582464 17 H 3.389045 4.284097 5.347022 6.294621 7.707533 18 H 2.144993 2.468227 4.603605 5.868098 7.043269 11 12 13 14 15 11 O 0.000000 12 H 2.011287 0.000000 13 H 3.300435 2.419705 0.000000 14 H 2.527109 3.694253 3.057541 0.000000 15 H 5.164263 4.624604 2.208112 3.826164 0.000000 16 H 7.399636 7.066537 4.657150 5.549359 2.452272 17 H 8.215159 8.455579 6.228212 5.873783 4.277856 18 H 7.189153 8.006307 6.232797 4.663593 4.949732 16 17 18 16 H 0.000000 17 H 2.477943 0.000000 18 H 4.288632 2.479748 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471027 -2.805298 0.000000 2 6 0 -0.891458 -3.082190 0.000000 3 6 0 -1.810685 -2.033382 -0.000000 4 6 0 -1.372291 -0.719345 -0.000000 5 6 0 -0.000000 -0.420732 0.000000 6 6 0 0.910391 -1.488017 0.000000 7 1 0 1.973070 -1.273449 0.000000 8 6 0 0.522498 0.940231 -0.000000 9 6 0 -0.166676 2.094285 -0.000000 10 6 0 0.517414 3.396416 -0.000000 11 8 0 1.721042 3.555046 -0.000000 12 1 0 -0.155973 4.277604 -0.000000 13 1 0 -1.251014 2.119861 -0.000000 14 1 0 1.605905 1.030561 0.000000 15 1 0 -2.100762 0.081802 -0.000000 16 1 0 -2.873128 -2.245662 -0.000000 17 1 0 -1.238919 -4.108339 0.000000 18 1 0 1.191169 -3.614554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5236358 0.6254809 0.5495016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.4032086219 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.10D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262195/Gau-80140.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002434 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.100798588 A.U. after 10 cycles NFock= 10 Conv=0.15D-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 -0.000027652 0.000000000 0.000070750 2 6 -0.000046062 0.000000000 -0.000057995 3 6 0.000076377 -0.000000000 -0.000004503 4 6 -0.000020983 0.000000000 0.000136226 5 6 -0.000022859 -0.000000000 -0.000120141 6 6 0.000032504 -0.000000000 0.000002400 7 1 0.000015114 -0.000000000 -0.000000623 8 6 0.000011774 0.000000000 0.000048798 9 6 -0.000149687 0.000000000 -0.000017262 10 6 0.000050070 -0.000000000 -0.000005981 11 8 0.000043091 -0.000000000 0.000056598 12 1 -0.000051562 0.000000000 -0.000075704 13 1 0.000033079 -0.000000000 0.000025638 14 1 0.000068728 -0.000000000 -0.000009302 15 1 0.000025188 -0.000000000 -0.000045398 16 1 -0.000015668 0.000000000 0.000000411 17 1 -0.000005494 0.000000000 -0.000007299 18 1 -0.000015959 0.000000000 0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149687 RMS 0.000043764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090810 RMS 0.000030288 Search for a local minimum. Step number 5 out of a maximum of 91 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= -3.22D-06 DEPred=-3.16D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-03 DXNew= 8.4853D-01 1.5020D-02 Trust test= 1.02D+00 RLast= 5.01D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01278 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01769 0.01852 0.03293 Eigenvalues --- 0.12836 0.15129 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16072 0.16227 0.20369 0.21976 Eigenvalues --- 0.22000 0.22659 0.22888 0.23450 0.25235 Eigenvalues --- 0.28439 0.33054 0.34562 0.34712 0.34813 Eigenvalues --- 0.34813 0.34813 0.34867 0.35080 0.35387 Eigenvalues --- 0.38240 0.40017 0.41339 0.42051 0.42711 Eigenvalues --- 0.47250 0.64232 0.78640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.45661098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17975 -0.17975 Iteration 1 RMS(Cart)= 0.00046607 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.00004 0.00006 -0.00016 -0.00011 2.62725 R2 2.62412 0.00006 -0.00007 0.00019 0.00012 2.62424 R3 2.04710 0.00001 0.00001 0.00003 0.00003 2.04714 R4 2.63546 0.00005 0.00008 0.00007 0.00015 2.63561 R5 2.04729 0.00000 0.00001 -0.00000 0.00000 2.04730 R6 2.61772 -0.00002 -0.00006 -0.00002 -0.00008 2.61764 R7 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04741 R8 2.65394 0.00006 0.00009 0.00012 0.00021 2.65415 R9 2.04624 -0.00000 0.00003 -0.00005 -0.00002 2.04622 R10 2.65095 -0.00002 -0.00005 -0.00001 -0.00007 2.65088 R11 2.75487 -0.00001 -0.00029 0.00025 -0.00004 2.75483 R12 2.04870 0.00000 0.00004 -0.00003 0.00001 2.04871 R13 2.54012 -0.00008 -0.00006 -0.00007 -0.00013 2.53999 R14 2.05445 0.00000 0.00015 -0.00010 0.00005 2.05450 R15 2.77958 0.00005 0.00010 0.00010 0.00020 2.77978 R16 2.04967 0.00003 0.00006 0.00004 0.00010 2.04977 R17 2.29420 -0.00006 0.00011 -0.00017 -0.00005 2.29414 R18 2.09576 -0.00008 0.00005 -0.00028 -0.00024 2.09552 A1 2.09323 0.00001 0.00005 -0.00000 0.00004 2.09327 A2 2.09750 -0.00002 0.00001 -0.00011 -0.00010 2.09740 A3 2.09246 0.00001 -0.00006 0.00011 0.00006 2.09252 A4 2.08995 0.00000 0.00003 -0.00001 0.00001 2.08997 A5 2.09778 -0.00001 -0.00002 -0.00005 -0.00007 2.09771 A6 2.09545 0.00001 -0.00001 0.00006 0.00005 2.09551 A7 2.09993 -0.00000 -0.00007 0.00005 -0.00002 2.09991 A8 2.09324 -0.00002 0.00002 -0.00013 -0.00011 2.09313 A9 2.09002 0.00002 0.00004 0.00008 0.00012 2.09014 A10 2.10707 -0.00001 -0.00001 -0.00000 -0.00002 2.10705 A11 2.08166 0.00006 0.00020 0.00022 0.00041 2.08207 A12 2.09446 -0.00005 -0.00018 -0.00021 -0.00040 2.09406 A13 2.06277 0.00001 0.00009 -0.00007 0.00003 2.06279 A14 2.15162 -0.00009 -0.00028 -0.00015 -0.00043 2.15119 A15 2.06880 0.00008 0.00018 0.00022 0.00041 2.06920 A16 2.11343 -0.00001 -0.00009 0.00004 -0.00005 2.11338 A17 2.09196 0.00002 0.00011 0.00004 0.00015 2.09212 A18 2.07779 -0.00001 -0.00002 -0.00008 -0.00010 2.07769 A19 2.23669 -0.00003 -0.00019 0.00004 -0.00015 2.23654 A20 2.02055 0.00009 0.00036 0.00029 0.00065 2.02120 A21 2.02595 -0.00005 -0.00017 -0.00033 -0.00050 2.02545 A22 2.11952 -0.00001 0.00006 -0.00009 -0.00003 2.11949 A23 2.13272 0.00003 0.00014 0.00014 0.00029 2.13301 A24 2.03094 -0.00002 -0.00021 -0.00005 -0.00026 2.03069 A25 2.18556 0.00003 -0.00030 0.00040 0.00009 2.18566 A26 2.00535 0.00003 0.00009 0.00014 0.00023 2.00558 A27 2.09227 -0.00006 0.00021 -0.00054 -0.00032 2.09195 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.728308D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0001 ! ! R3 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3946 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3852 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4044 -DE/DX = 0.0001 ! ! R9 R(4,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4028 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4578 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0841 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3442 -DE/DX = -0.0001 ! ! R14 R(8,14) 1.0872 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4709 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0846 -DE/DX = 0.0 ! ! R17 R(10,11) 1.214 -DE/DX = -0.0001 ! ! R18 R(10,12) 1.109 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.933 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1778 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8892 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7454 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.194 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.0606 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3172 -DE/DX = 0.0 ! ! A8 A(2,3,16) 119.9338 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7262 -DE/DX = 0.0 ! ! A11 A(3,4,15) 119.2703 -DE/DX = 0.0001 ! ! A12 A(5,4,15) 120.0035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1878 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.279 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 118.5332 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.0904 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8608 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0488 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.1527 -DE/DX = 0.0 ! ! A20 A(5,8,14) 115.7688 -DE/DX = 0.0001 ! ! A21 A(9,8,14) 116.0786 -DE/DX = -0.0001 ! ! A22 A(8,9,10) 121.4396 -DE/DX = 0.0 ! ! A23 A(8,9,13) 122.1958 -DE/DX = 0.0 ! ! A24 A(10,9,13) 116.3645 -DE/DX = 0.0 ! ! A25 A(9,10,11) 125.2236 -DE/DX = 0.0 ! ! A26 A(9,10,12) 114.8979 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.8785 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,14) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,14) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,13) 0.0 -DE/DX = 0.0 ! ! D31 D(14,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(14,8,9,13) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,12) 180.0 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(13,9,10,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067517 0.000000 -0.020555 2 6 0 -0.000021 0.000000 1.368140 3 6 0 1.175803 0.000000 2.118081 4 6 0 2.408374 0.000000 1.485901 5 6 0 2.495900 0.000000 0.084226 6 6 0 1.303148 0.000000 -0.654185 7 1 0 1.354445 0.000000 -1.737096 8 6 0 3.762130 -0.000000 -0.638190 9 6 0 5.007178 -0.000000 -0.131579 10 6 0 6.190803 -0.000000 -1.004824 11 8 0 6.165478 -0.000000 -2.218596 12 1 0 7.163738 -0.000000 -0.472528 13 1 0 5.196537 -0.000000 0.936404 14 1 0 3.687484 -0.000000 -1.722791 15 1 0 3.310525 0.000000 2.084758 16 1 0 1.126732 0.000000 3.200412 17 1 0 -0.961778 0.000000 1.866873 18 1 0 -0.841389 0.000000 -0.609951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390336 0.000000 3 C 2.408747 1.394624 0.000000 4 C 2.783707 2.411273 1.385238 0.000000 5 C 2.430642 2.806787 2.424711 1.404405 0.000000 6 C 1.388622 2.405836 2.775189 2.408629 1.402821 7 H 2.145390 3.387782 3.859314 3.390940 2.149449 8 C 3.745883 4.263700 3.779698 2.518813 1.457815 9 C 4.940909 5.226969 4.443017 3.061049 2.520534 10 C 6.201888 6.630027 5.907856 4.528849 3.852056 11 O 6.482015 7.132886 6.610872 5.276280 4.332297 12 H 7.110601 7.396453 6.524310 5.142852 4.700925 13 H 5.217530 5.214462 4.190783 2.841795 2.831898 14 H 4.000221 4.811606 4.589209 3.454248 2.164529 15 H 3.866451 3.387220 2.134982 1.082823 2.160033 16 H 3.390658 2.150998 1.083442 2.140597 3.403709 17 H 2.149845 1.083380 2.152292 3.391618 3.890163 18 H 1.083281 2.149592 3.392820 3.866983 3.408721 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 C 2.459034 2.646608 0.000000 9 C 3.740716 3.990005 1.344173 0.000000 10 C 4.900216 4.891480 2.456191 1.470893 0.000000 11 O 5.107802 4.835068 2.876416 2.386902 1.214036 12 H 5.863405 5.945336 3.405640 2.183346 1.109028 13 H 4.205764 4.680734 2.129993 1.084639 2.181039 14 H 2.612848 2.333082 1.087166 2.067257 2.604243 15 H 3.395787 4.293346 2.760144 2.791197 4.223922 16 H 3.858632 4.942756 4.656199 5.114687 6.582464 17 H 3.389045 4.284097 5.347022 6.294621 7.707533 18 H 2.144993 2.468227 4.603605 5.868098 7.043269 11 12 13 14 15 11 O 0.000000 12 H 2.011287 0.000000 13 H 3.300435 2.419705 0.000000 14 H 2.527109 3.694253 3.057541 0.000000 15 H 5.164263 4.624604 2.208112 3.826164 0.000000 16 H 7.399636 7.066537 4.657150 5.549359 2.452272 17 H 8.215159 8.455579 6.228212 5.873783 4.277856 18 H 7.189153 8.006307 6.232797 4.663593 4.949732 16 17 18 16 H 0.000000 17 H 2.477943 0.000000 18 H 4.288632 2.479748 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471027 -2.805298 0.000000 2 6 0 -0.891458 -3.082190 -0.000000 3 6 0 -1.810685 -2.033382 -0.000000 4 6 0 -1.372291 -0.719345 -0.000000 5 6 0 -0.000000 -0.420732 -0.000000 6 6 0 0.910391 -1.488017 0.000000 7 1 0 1.973070 -1.273449 0.000000 8 6 0 0.522498 0.940231 0.000000 9 6 0 -0.166676 2.094285 0.000000 10 6 0 0.517414 3.396416 0.000000 11 8 0 1.721042 3.555046 0.000000 12 1 0 -0.155973 4.277604 0.000000 13 1 0 -1.251014 2.119861 -0.000000 14 1 0 1.605905 1.030561 0.000000 15 1 0 -2.100762 0.081802 -0.000000 16 1 0 -2.873128 -2.245662 -0.000000 17 1 0 -1.238919 -4.108339 -0.000000 18 1 0 1.191169 -3.614554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5236358 0.6254809 0.5495016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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") 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Alpha occ. eigenvalues -- -19.11666 -10.25769 -10.20609 -10.20423 -10.19496 Alpha occ. eigenvalues -- -10.19468 -10.19459 -10.19288 -10.19196 -10.18636 Alpha occ. eigenvalues -- -1.04524 -0.88439 -0.81970 -0.77034 -0.76011 Alpha occ. eigenvalues -- -0.67324 -0.63061 -0.61118 -0.55471 -0.53665 Alpha occ. eigenvalues -- -0.50318 -0.47876 -0.47068 -0.44550 -0.44113 Alpha occ. eigenvalues -- -0.43443 -0.40734 -0.39375 -0.39317 -0.37210 Alpha occ. eigenvalues -- -0.36119 -0.32167 -0.27736 -0.26218 -0.25106 Alpha virt. eigenvalues -- -0.09461 -0.03270 -0.01374 -0.00479 0.00615 Alpha virt. eigenvalues -- 0.01702 0.02718 0.03587 0.04486 0.04693 Alpha virt. eigenvalues -- 0.05311 0.05494 0.06028 0.06647 0.08103 Alpha virt. eigenvalues -- 0.08116 0.08963 0.09731 0.10162 0.11286 Alpha virt. eigenvalues -- 0.12321 0.12841 0.13802 0.13811 0.14239 Alpha virt. eigenvalues -- 0.14848 0.15176 0.15731 0.15994 0.16366 Alpha virt. eigenvalues -- 0.17286 0.18220 0.18569 0.18876 0.19367 Alpha virt. eigenvalues -- 0.19433 0.19724 0.20721 0.21650 0.22406 Alpha virt. eigenvalues -- 0.22675 0.23085 0.23566 0.24101 0.25482 Alpha virt. eigenvalues -- 0.26967 0.27895 0.28257 0.28300 0.29522 Alpha virt. eigenvalues -- 0.29781 0.30864 0.31106 0.31196 0.33485 Alpha virt. eigenvalues -- 0.35354 0.35545 0.36792 0.39532 0.41825 Alpha virt. eigenvalues -- 0.43449 0.44890 0.47235 0.48450 0.49428 Alpha virt. eigenvalues -- 0.49760 0.50647 0.51229 0.51653 0.51949 Alpha virt. eigenvalues -- 0.51996 0.52588 0.53929 0.54230 0.54468 Alpha virt. eigenvalues -- 0.55443 0.58745 0.58914 0.59489 0.59957 Alpha virt. eigenvalues -- 0.61477 0.61704 0.62262 0.62894 0.65350 Alpha virt. eigenvalues -- 0.65434 0.66908 0.67607 0.68997 0.69762 Alpha virt. eigenvalues -- 0.70194 0.71033 0.72087 0.73033 0.75181 Alpha virt. eigenvalues -- 0.75985 0.76340 0.76928 0.78582 0.78962 Alpha virt. eigenvalues -- 0.80151 0.80580 0.81916 0.82233 0.82343 Alpha virt. eigenvalues -- 0.83440 0.83878 0.84289 0.85735 0.88753 Alpha virt. eigenvalues -- 0.89602 0.94021 0.94078 0.99828 1.02041 Alpha virt. eigenvalues -- 1.02386 1.05275 1.09047 1.09340 1.09490 Alpha virt. eigenvalues -- 1.09798 1.11341 1.14691 1.15633 1.18365 Alpha virt. eigenvalues -- 1.20116 1.20572 1.21075 1.22465 1.24408 Alpha virt. eigenvalues -- 1.28427 1.28912 1.30719 1.30865 1.31645 Alpha virt. eigenvalues -- 1.32568 1.34674 1.35817 1.36485 1.37032 Alpha virt. eigenvalues -- 1.43724 1.46470 1.47477 1.49900 1.51538 Alpha virt. eigenvalues -- 1.53520 1.54332 1.55317 1.57367 1.59459 Alpha virt. eigenvalues -- 1.60041 1.64107 1.65863 1.66924 1.71458 Alpha virt. eigenvalues -- 1.74047 1.75353 1.76642 1.76712 1.84720 Alpha virt. eigenvalues -- 1.86563 1.89460 1.91449 1.96677 1.99285 Alpha virt. eigenvalues -- 2.01606 2.08614 2.12442 2.18005 2.20154 Alpha virt. eigenvalues -- 2.23074 2.24894 2.32058 2.32730 2.38625 Alpha virt. eigenvalues -- 2.46094 2.53896 2.55676 2.58591 2.62240 Alpha virt. eigenvalues -- 2.62680 2.65635 2.66977 2.71408 2.71643 Alpha virt. eigenvalues -- 2.71741 2.73487 2.73501 2.75459 2.76377 Alpha virt. eigenvalues -- 2.78478 2.82142 2.82436 2.83309 2.83949 Alpha virt. eigenvalues -- 2.87804 2.91025 2.94955 2.96288 2.96725 Alpha virt. eigenvalues -- 3.05096 3.08343 3.08439 3.10300 3.11353 Alpha virt. eigenvalues -- 3.11689 3.16884 3.18454 3.20213 3.21552 Alpha virt. eigenvalues -- 3.23048 3.27312 3.27511 3.28194 3.28957 Alpha virt. eigenvalues -- 3.32214 3.33806 3.34349 3.34514 3.35774 Alpha virt. eigenvalues -- 3.39637 3.42250 3.43928 3.45677 3.48126 Alpha virt. eigenvalues -- 3.48808 3.50961 3.53204 3.55133 3.55838 Alpha virt. eigenvalues -- 3.58040 3.59657 3.60321 3.61271 3.62645 Alpha virt. eigenvalues -- 3.65742 3.67417 3.69079 3.69908 3.72427 Alpha virt. eigenvalues -- 3.73853 3.74974 3.75290 3.76363 3.82215 Alpha virt. eigenvalues -- 3.84626 3.85805 3.89053 3.91307 3.93071 Alpha virt. eigenvalues -- 3.95163 3.96197 4.00093 4.05204 4.10632 Alpha virt. eigenvalues -- 4.14500 4.24656 4.46067 4.53103 4.56711 Alpha virt. eigenvalues -- 4.64812 4.78319 4.80588 5.04000 5.09368 Alpha virt. eigenvalues -- 5.23064 5.28378 6.01095 6.79457 6.86432 Alpha virt. eigenvalues -- 7.01589 7.21534 7.24464 23.65874 23.85538 Alpha virt. eigenvalues -- 23.98168 24.00978 24.03186 24.05329 24.11831 Alpha virt. eigenvalues -- 24.13823 24.21607 49.98516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.286639 0.263316 0.930542 -0.642392 1.159323 -0.808958 2 C 0.263316 5.044308 0.153288 0.283143 -0.350563 0.240328 3 C 0.930542 0.153288 8.092090 -1.741138 0.634963 -1.032405 4 C -0.642392 0.283143 -1.741138 7.347099 0.238124 0.099557 5 C 1.159323 -0.350563 0.634963 0.238124 9.795943 -1.293358 6 C -0.808958 0.240328 -1.032405 0.099557 -1.293358 7.151742 7 H -0.045014 0.027850 -0.008971 0.007536 -0.089704 0.447934 8 C -0.920248 0.015167 -0.278212 -0.070571 -3.954742 1.465561 9 C -0.322763 0.034394 -0.519527 0.419421 -1.395913 -0.186756 10 C -0.040779 0.010791 -0.110043 -0.035307 0.106704 0.005537 11 O 0.007822 -0.000432 0.006450 0.008170 0.159704 0.022342 12 H 0.001000 -0.000136 0.003920 0.011348 0.004244 0.002473 13 H 0.007615 -0.002517 0.032854 0.026843 -0.025966 -0.007489 14 H 0.019177 -0.000928 0.008275 0.001044 -0.137534 0.012472 15 H -0.004401 0.020590 -0.108015 0.450876 -0.024988 0.013671 16 H 0.021182 -0.070141 0.388367 -0.022346 0.031526 -0.007140 17 H -0.075247 0.434482 -0.072702 0.021696 -0.005816 0.033269 18 H 0.405252 -0.067613 0.017884 -0.005188 0.022482 -0.035801 7 8 9 10 11 12 1 C -0.045014 -0.920248 -0.322763 -0.040779 0.007822 0.001000 2 C 0.027850 0.015167 0.034394 0.010791 -0.000432 -0.000136 3 C -0.008971 -0.278212 -0.519527 -0.110043 0.006450 0.003920 4 C 0.007536 -0.070571 0.419421 -0.035307 0.008170 0.011348 5 C -0.089704 -3.954742 -1.395913 0.106704 0.159704 0.004244 6 C 0.447934 1.465561 -0.186756 0.005537 0.022342 0.002473 7 H 0.572007 -0.004244 -0.003347 0.000328 -0.000155 -0.000001 8 C -0.004244 9.631620 0.256728 -0.417071 0.100787 0.158432 9 C -0.003347 0.256728 7.364280 0.449647 -0.337672 -0.179232 10 C 0.000328 -0.417071 0.449647 5.380355 0.372383 0.329617 11 O -0.000155 0.100787 -0.337672 0.372383 8.119595 -0.065267 12 H -0.000001 0.158432 -0.179232 0.329617 -0.065267 0.650026 13 H 0.000087 0.048702 0.323464 -0.102267 0.003336 0.001553 14 H 0.007104 0.510405 -0.059547 -0.043583 0.009650 0.000728 15 H -0.000469 -0.038503 0.007890 0.006934 0.000017 0.000068 16 H 0.000096 -0.005950 0.002099 0.000106 -0.000000 0.000000 17 H -0.000394 0.002023 -0.000163 -0.000023 0.000000 -0.000000 18 H -0.006057 0.000216 0.000673 0.000049 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007615 0.019177 -0.004401 0.021182 -0.075247 0.405252 2 C -0.002517 -0.000928 0.020590 -0.070141 0.434482 -0.067613 3 C 0.032854 0.008275 -0.108015 0.388367 -0.072702 0.017884 4 C 0.026843 0.001044 0.450876 -0.022346 0.021696 -0.005188 5 C -0.025966 -0.137534 -0.024988 0.031526 -0.005816 0.022482 6 C -0.007489 0.012472 0.013671 -0.007140 0.033269 -0.035801 7 H 0.000087 0.007104 -0.000469 0.000096 -0.000394 -0.006057 8 C 0.048702 0.510405 -0.038503 -0.005950 0.002023 0.000216 9 C 0.323464 -0.059547 0.007890 0.002099 -0.000163 0.000673 10 C -0.102267 -0.043583 0.006934 0.000106 -0.000023 0.000049 11 O 0.003336 0.009650 0.000017 -0.000000 0.000000 0.000001 12 H 0.001553 0.000728 0.000068 0.000000 -0.000000 0.000000 13 H 0.602953 0.008086 0.001796 0.000044 -0.000001 -0.000001 14 H 0.008086 0.535605 -0.000232 0.000025 -0.000002 -0.000052 15 H 0.001796 -0.000232 0.595621 -0.006490 -0.000414 0.000111 16 H 0.000044 0.000025 -0.006490 0.585002 -0.005485 -0.000403 17 H -0.000001 -0.000002 -0.000414 -0.005485 0.583233 -0.005603 18 H -0.000001 -0.000052 0.000111 -0.000403 -0.005603 0.583274 Mulliken charges: 1 1 C -0.242065 2 C -0.035329 3 C -0.397621 4 C -0.397916 5 C 1.125569 6 C -0.122978 7 H 0.095411 8 C -0.500100 9 C 0.146322 10 C 0.086624 11 O -0.406731 12 H 0.081226 13 H 0.080909 14 H 0.129307 15 H 0.085937 16 H 0.089510 17 H 0.091147 18 H 0.090775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151289 2 C 0.055818 3 C -0.308111 4 C -0.311978 5 C 1.125569 6 C -0.027567 8 C -0.370792 9 C 0.227231 10 C 0.167850 11 O -0.406731 Electronic spatial extent (au): = 1926.3997 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7261 Y= -2.9911 Z= 0.0000 Tot= 4.0470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0159 YY= -60.4451 ZZ= -62.7491 XY= -10.2070 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3875 YY= -0.0417 ZZ= -2.3457 XY= -10.2070 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3303 YYY= -43.1512 ZZZ= 0.0000 XYY= -39.9894 XXY= -23.6609 XXZ= -0.0000 XZZ= 4.1737 YZZ= 10.2448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9296 YYYY= -2026.1625 ZZZZ= -72.5086 XXXY= -243.3619 XXXZ= 0.0000 YYYX= -346.5474 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -475.5854 XXZZ= -102.5772 YYZZ= -371.6073 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -72.9155 N-N= 4.444032086219D+02 E-N=-1.873101984776D+03 KE= 4.213480538388D+02 Symmetry A' KE= 4.090320725883D+02 Symmetry A" KE= 1.231598125048D+01 B after Tr= 0.019107 0.000000 -0.037953 Rot= 0.999995 -0.000000 0.003164 0.000000 Ang= 0.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 O,10,B10,9,A9,8,D8,0 H,10,B11,9,A10,8,D9,0 H,9,B12,8,A11,5,D10,0 H,8,B13,5,A12,6,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.39033633 B2=1.39462362 B3=1.3852376 B4=1.40440477 B5=1.38862217 B6=1.0841254 B7=1.45781474 B8=1.34417317 B9=1.4708926 B10=1.21403605 B11=1.10902806 B12=1.08463939 B13=1.08716646 B14=1.08282312 B15=1.08344247 B16=1.08337967 B17=1.08328123 A1=119.74540943 A2=120.31716327 A3=120.72620112 A4=119.93301996 A5=119.86075086 A6=118.53322773 A7=128.1526581 A8=121.4396377 A9=125.2236328 A10=114.89790278 A11=122.19581607 A12=115.76879119 A13=120.0035167 A14=119.74904614 A15=120.19395756 A16=120.17779231 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=0. D11=0. D12=180. D13=180. D14=180. D15=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H8O1\ESSELMAN\22-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H8O cinnamyl alcohol\\0,1\C ,0.0675168423,0.,-0.02055482\C,-0.0000210762,0.,1.3681401525\C,1.17580 34025,0.,2.1180813822\C,2.4083743686,0.,1.4859010207\C,2.4958998055,0. ,0.0842262892\C,1.3031481104,0.,-0.6541847507\H,1.3544454485,0.,-1.737 0958592\C,3.7621296183,0.,-0.6381903964\C,5.0071781796,0.,-0.131578517 3\C,6.1908026612,0.,-1.0048242618\O,6.1654782658,0.,-2.2185961555\H,7. 1637384243,0.,-0.4725280768\H,5.1965368883,0.,0.9364036342\H,3.6874837 571,0.,-1.7227912033\H,3.3105251376,0.,2.0847581808\H,1.1267316603,0., 3.2004119881\H,-0.9617784641,0.,1.8668727849\H,-0.8413890395,0.,-0.609 9513917\\Version=ES64L-G16RevC.01\State=1-A'\HF=-423.1007986\RMSD=1.48 3e-09\RMSF=4.376e-05\Dipole=-1.0009499,0.,1.2382481\Quadrupole=2.28043 46,-1.7440058,-0.5364288,0.,7.5112787,0.\PG=CS [SG(C9H8O1)]\\@ The archive entry for this job was punched. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 33 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.7 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 17:50:20 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-1704971/262195/Gau-80140.chk" ---------------------- C9H8O cinnamyl alcohol ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0675168423,0.,-0.02055482 C,0,-0.0000210762,0.,1.3681401525 C,0,1.1758034025,0.,2.1180813822 C,0,2.4083743686,0.,1.4859010207 C,0,2.4958998055,0.,0.0842262892 C,0,1.3031481104,0.,-0.6541847507 H,0,1.3544454485,0.,-1.7370958592 C,0,3.7621296183,0.,-0.6381903964 C,0,5.0071781796,0.,-0.1315785173 C,0,6.1908026612,0.,-1.0048242618 O,0,6.1654782658,0.,-2.2185961555 H,0,7.1637384243,0.,-0.4725280768 H,0,5.1965368883,0.,0.9364036342 H,0,3.6874837571,0.,-1.7227912033 H,0,3.3105251376,0.,2.0847581808 H,0,1.1267316603,0.,3.2004119881 H,0,-0.9617784641,0.,1.8668727849 H,0,-0.8413890395,0.,-0.6099513917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3946 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3852 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4044 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4028 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4578 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3442 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4709 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.214 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.933 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.1778 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 119.8892 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7454 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.194 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.0606 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3172 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 119.9338 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 119.749 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7262 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 119.2703 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 120.0035 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.1878 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.279 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.5332 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0904 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8608 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0488 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 128.1527 calculate D2E/DX2 analytically ! ! A20 A(5,8,14) 115.7688 calculate D2E/DX2 analytically ! ! A21 A(9,8,14) 116.0786 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.4396 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 122.1958 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 116.3645 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 125.2236 calculate D2E/DX2 analytically ! ! A26 A(9,10,12) 114.8979 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.8785 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 180.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(14,8,9,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,12) 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 0.067517 0.000000 -0.020555 2 6 0 -0.000021 0.000000 1.368140 3 6 0 1.175803 0.000000 2.118081 4 6 0 2.408374 0.000000 1.485901 5 6 0 2.495900 0.000000 0.084226 6 6 0 1.303148 -0.000000 -0.654185 7 1 0 1.354445 -0.000000 -1.737096 8 6 0 3.762130 -0.000000 -0.638190 9 6 0 5.007178 -0.000000 -0.131579 10 6 0 6.190803 -0.000000 -1.004824 11 8 0 6.165478 -0.000000 -2.218596 12 1 0 7.163738 -0.000000 -0.472528 13 1 0 5.196537 0.000000 0.936404 14 1 0 3.687484 -0.000000 -1.722791 15 1 0 3.310525 0.000000 2.084758 16 1 0 1.126732 0.000000 3.200412 17 1 0 -0.961778 0.000000 1.866873 18 1 0 -0.841389 0.000000 -0.609951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390336 0.000000 3 C 2.408747 1.394624 0.000000 4 C 2.783707 2.411273 1.385238 0.000000 5 C 2.430642 2.806787 2.424711 1.404405 0.000000 6 C 1.388622 2.405836 2.775189 2.408629 1.402821 7 H 2.145390 3.387782 3.859314 3.390940 2.149449 8 C 3.745883 4.263700 3.779698 2.518813 1.457815 9 C 4.940909 5.226969 4.443017 3.061049 2.520534 10 C 6.201888 6.630027 5.907856 4.528849 3.852056 11 O 6.482015 7.132886 6.610872 5.276280 4.332297 12 H 7.110601 7.396453 6.524310 5.142852 4.700925 13 H 5.217530 5.214462 4.190783 2.841795 2.831898 14 H 4.000221 4.811606 4.589209 3.454248 2.164529 15 H 3.866451 3.387220 2.134982 1.082823 2.160033 16 H 3.390658 2.150998 1.083442 2.140597 3.403709 17 H 2.149845 1.083380 2.152292 3.391618 3.890163 18 H 1.083281 2.149592 3.392820 3.866983 3.408721 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 C 2.459034 2.646608 0.000000 9 C 3.740716 3.990005 1.344173 0.000000 10 C 4.900216 4.891480 2.456191 1.470893 0.000000 11 O 5.107802 4.835068 2.876416 2.386902 1.214036 12 H 5.863405 5.945336 3.405640 2.183346 1.109028 13 H 4.205764 4.680734 2.129993 1.084639 2.181039 14 H 2.612848 2.333082 1.087166 2.067257 2.604243 15 H 3.395787 4.293346 2.760144 2.791197 4.223922 16 H 3.858632 4.942756 4.656199 5.114687 6.582464 17 H 3.389045 4.284097 5.347022 6.294621 7.707533 18 H 2.144993 2.468227 4.603605 5.868098 7.043269 11 12 13 14 15 11 O 0.000000 12 H 2.011287 0.000000 13 H 3.300435 2.419705 0.000000 14 H 2.527109 3.694253 3.057541 0.000000 15 H 5.164263 4.624604 2.208112 3.826164 0.000000 16 H 7.399636 7.066537 4.657150 5.549359 2.452272 17 H 8.215159 8.455579 6.228212 5.873783 4.277856 18 H 7.189153 8.006307 6.232797 4.663593 4.949732 16 17 18 16 H 0.000000 17 H 2.477943 0.000000 18 H 4.288632 2.479748 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471027 -2.805298 -0.000000 2 6 0 -0.891458 -3.082190 -0.000000 3 6 0 -1.810685 -2.033382 -0.000000 4 6 0 -1.372291 -0.719345 -0.000000 5 6 0 0.000000 -0.420732 -0.000000 6 6 0 0.910391 -1.488017 -0.000000 7 1 0 1.973070 -1.273449 -0.000000 8 6 0 0.522498 0.940231 0.000000 9 6 0 -0.166676 2.094285 0.000000 10 6 0 0.517414 3.396416 0.000000 11 8 0 1.721042 3.555046 0.000000 12 1 0 -0.155973 4.277604 0.000000 13 1 0 -1.251014 2.119861 0.000000 14 1 0 1.605905 1.030561 0.000000 15 1 0 -2.100762 0.081802 0.000000 16 1 0 -2.873128 -2.245662 -0.000000 17 1 0 -1.238919 -4.108339 -0.000000 18 1 0 1.191169 -3.614554 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5236358 0.6254809 0.5495016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.4032086219 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.10D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262195/Gau-80140.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -423.100798588 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 318 NOA= 35 NOB= 35 NVA= 283 NVB= 283 **** Warning!!: The largest alpha MO coefficient is 0.20583979D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1955852104. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.74D-14 1.75D-09 XBig12= 3.26D+02 1.48D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.74D-14 1.75D-09 XBig12= 5.27D+01 1.23D+00. 54 vectors produced by pass 2 Test12= 1.74D-14 1.75D-09 XBig12= 8.11D-01 1.23D-01. 54 vectors produced by pass 3 Test12= 1.74D-14 1.75D-09 XBig12= 2.66D-03 5.49D-03. 54 vectors produced by pass 4 Test12= 1.74D-14 1.75D-09 XBig12= 4.67D-06 2.25D-04. 47 vectors produced by pass 5 Test12= 1.74D-14 1.75D-09 XBig12= 5.98D-09 7.75D-06. 20 vectors produced by pass 6 Test12= 1.74D-14 1.75D-09 XBig12= 7.40D-12 2.68D-07. 3 vectors produced by pass 7 Test12= 1.74D-14 1.75D-09 XBig12= 1.02D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 57 vectors. Isotropic polarizability for W= 0.000000 122.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11666 -10.25770 -10.20609 -10.20423 -10.19496 Alpha occ. eigenvalues -- -10.19468 -10.19459 -10.19288 -10.19196 -10.18636 Alpha occ. eigenvalues -- -1.04524 -0.88439 -0.81970 -0.77034 -0.76011 Alpha occ. eigenvalues -- -0.67324 -0.63061 -0.61118 -0.55471 -0.53665 Alpha occ. eigenvalues -- -0.50318 -0.47876 -0.47068 -0.44550 -0.44113 Alpha occ. eigenvalues -- -0.43443 -0.40734 -0.39375 -0.39317 -0.37210 Alpha occ. eigenvalues -- -0.36119 -0.32167 -0.27736 -0.26218 -0.25106 Alpha virt. eigenvalues -- -0.09461 -0.03270 -0.01374 -0.00479 0.00615 Alpha virt. eigenvalues -- 0.01702 0.02718 0.03587 0.04486 0.04693 Alpha virt. eigenvalues -- 0.05311 0.05494 0.06028 0.06647 0.08103 Alpha virt. eigenvalues -- 0.08116 0.08963 0.09731 0.10162 0.11286 Alpha virt. eigenvalues -- 0.12321 0.12841 0.13802 0.13811 0.14239 Alpha virt. eigenvalues -- 0.14848 0.15176 0.15731 0.15994 0.16366 Alpha virt. eigenvalues -- 0.17286 0.18220 0.18569 0.18876 0.19367 Alpha virt. eigenvalues -- 0.19433 0.19724 0.20721 0.21650 0.22406 Alpha virt. eigenvalues -- 0.22675 0.23085 0.23566 0.24101 0.25482 Alpha virt. eigenvalues -- 0.26967 0.27895 0.28257 0.28300 0.29522 Alpha virt. eigenvalues -- 0.29781 0.30864 0.31106 0.31196 0.33485 Alpha virt. eigenvalues -- 0.35354 0.35545 0.36792 0.39532 0.41825 Alpha virt. eigenvalues -- 0.43449 0.44890 0.47235 0.48450 0.49428 Alpha virt. eigenvalues -- 0.49760 0.50647 0.51229 0.51653 0.51949 Alpha virt. eigenvalues -- 0.51996 0.52588 0.53929 0.54230 0.54468 Alpha virt. eigenvalues -- 0.55443 0.58745 0.58914 0.59489 0.59957 Alpha virt. eigenvalues -- 0.61477 0.61704 0.62262 0.62894 0.65350 Alpha virt. eigenvalues -- 0.65434 0.66908 0.67607 0.68997 0.69762 Alpha virt. eigenvalues -- 0.70194 0.71033 0.72087 0.73033 0.75181 Alpha virt. eigenvalues -- 0.75985 0.76340 0.76928 0.78582 0.78962 Alpha virt. eigenvalues -- 0.80151 0.80580 0.81916 0.82233 0.82343 Alpha virt. eigenvalues -- 0.83440 0.83878 0.84289 0.85735 0.88753 Alpha virt. eigenvalues -- 0.89602 0.94021 0.94078 0.99828 1.02041 Alpha virt. eigenvalues -- 1.02386 1.05275 1.09047 1.09340 1.09490 Alpha virt. eigenvalues -- 1.09798 1.11341 1.14691 1.15633 1.18365 Alpha virt. eigenvalues -- 1.20116 1.20572 1.21075 1.22465 1.24408 Alpha virt. eigenvalues -- 1.28427 1.28912 1.30719 1.30865 1.31645 Alpha virt. eigenvalues -- 1.32568 1.34674 1.35817 1.36485 1.37032 Alpha virt. eigenvalues -- 1.43724 1.46470 1.47477 1.49900 1.51538 Alpha virt. eigenvalues -- 1.53520 1.54332 1.55317 1.57367 1.59459 Alpha virt. eigenvalues -- 1.60041 1.64107 1.65863 1.66924 1.71458 Alpha virt. eigenvalues -- 1.74047 1.75353 1.76642 1.76712 1.84720 Alpha virt. eigenvalues -- 1.86563 1.89460 1.91449 1.96677 1.99285 Alpha virt. eigenvalues -- 2.01606 2.08614 2.12442 2.18005 2.20154 Alpha virt. eigenvalues -- 2.23074 2.24894 2.32058 2.32730 2.38625 Alpha virt. eigenvalues -- 2.46094 2.53896 2.55676 2.58591 2.62240 Alpha virt. eigenvalues -- 2.62680 2.65635 2.66977 2.71408 2.71643 Alpha virt. eigenvalues -- 2.71741 2.73487 2.73501 2.75459 2.76377 Alpha virt. eigenvalues -- 2.78478 2.82142 2.82436 2.83309 2.83949 Alpha virt. eigenvalues -- 2.87804 2.91025 2.94955 2.96288 2.96725 Alpha virt. eigenvalues -- 3.05096 3.08343 3.08439 3.10301 3.11353 Alpha virt. eigenvalues -- 3.11689 3.16884 3.18454 3.20213 3.21552 Alpha virt. eigenvalues -- 3.23048 3.27312 3.27511 3.28194 3.28957 Alpha virt. eigenvalues -- 3.32214 3.33806 3.34349 3.34514 3.35774 Alpha virt. eigenvalues -- 3.39637 3.42250 3.43928 3.45677 3.48126 Alpha virt. eigenvalues -- 3.48808 3.50961 3.53204 3.55133 3.55838 Alpha virt. eigenvalues -- 3.58040 3.59657 3.60321 3.61271 3.62645 Alpha virt. eigenvalues -- 3.65742 3.67417 3.69079 3.69908 3.72427 Alpha virt. eigenvalues -- 3.73853 3.74974 3.75290 3.76363 3.82215 Alpha virt. eigenvalues -- 3.84626 3.85805 3.89053 3.91307 3.93071 Alpha virt. eigenvalues -- 3.95163 3.96197 4.00093 4.05204 4.10632 Alpha virt. eigenvalues -- 4.14500 4.24656 4.46067 4.53103 4.56711 Alpha virt. eigenvalues -- 4.64812 4.78319 4.80588 5.04000 5.09368 Alpha virt. eigenvalues -- 5.23064 5.28378 6.01095 6.79457 6.86432 Alpha virt. eigenvalues -- 7.01589 7.21534 7.24464 23.65874 23.85538 Alpha virt. eigenvalues -- 23.98168 24.00978 24.03186 24.05329 24.11831 Alpha virt. eigenvalues -- 24.13823 24.21607 49.98516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.286639 0.263316 0.930542 -0.642392 1.159323 -0.808958 2 C 0.263316 5.044308 0.153288 0.283143 -0.350563 0.240328 3 C 0.930542 0.153288 8.092090 -1.741138 0.634963 -1.032405 4 C -0.642392 0.283143 -1.741138 7.347099 0.238124 0.099557 5 C 1.159323 -0.350563 0.634963 0.238124 9.795943 -1.293358 6 C -0.808958 0.240328 -1.032405 0.099557 -1.293358 7.151742 7 H -0.045014 0.027850 -0.008971 0.007536 -0.089703 0.447934 8 C -0.920248 0.015167 -0.278212 -0.070571 -3.954742 1.465561 9 C -0.322763 0.034394 -0.519526 0.419421 -1.395913 -0.186756 10 C -0.040779 0.010791 -0.110043 -0.035307 0.106704 0.005537 11 O 0.007822 -0.000432 0.006450 0.008170 0.159704 0.022342 12 H 0.001000 -0.000136 0.003920 0.011348 0.004244 0.002473 13 H 0.007615 -0.002517 0.032854 0.026843 -0.025966 -0.007489 14 H 0.019177 -0.000928 0.008275 0.001044 -0.137534 0.012472 15 H -0.004401 0.020590 -0.108015 0.450876 -0.024988 0.013671 16 H 0.021182 -0.070141 0.388367 -0.022346 0.031526 -0.007140 17 H -0.075247 0.434482 -0.072702 0.021696 -0.005816 0.033269 18 H 0.405252 -0.067613 0.017884 -0.005188 0.022482 -0.035801 7 8 9 10 11 12 1 C -0.045014 -0.920248 -0.322763 -0.040779 0.007822 0.001000 2 C 0.027850 0.015167 0.034394 0.010791 -0.000432 -0.000136 3 C -0.008971 -0.278212 -0.519526 -0.110043 0.006450 0.003920 4 C 0.007536 -0.070571 0.419421 -0.035307 0.008170 0.011348 5 C -0.089703 -3.954742 -1.395913 0.106704 0.159704 0.004244 6 C 0.447934 1.465561 -0.186756 0.005537 0.022342 0.002473 7 H 0.572007 -0.004244 -0.003347 0.000328 -0.000155 -0.000001 8 C -0.004244 9.631619 0.256728 -0.417071 0.100787 0.158432 9 C -0.003347 0.256728 7.364279 0.449647 -0.337672 -0.179232 10 C 0.000328 -0.417071 0.449647 5.380355 0.372383 0.329617 11 O -0.000155 0.100787 -0.337672 0.372383 8.119595 -0.065267 12 H -0.000001 0.158432 -0.179232 0.329617 -0.065267 0.650026 13 H 0.000087 0.048702 0.323464 -0.102268 0.003336 0.001553 14 H 0.007104 0.510405 -0.059547 -0.043583 0.009650 0.000728 15 H -0.000469 -0.038503 0.007890 0.006934 0.000017 0.000068 16 H 0.000096 -0.005950 0.002099 0.000106 -0.000000 0.000000 17 H -0.000394 0.002023 -0.000163 -0.000023 0.000000 -0.000000 18 H -0.006057 0.000216 0.000673 0.000049 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007615 0.019177 -0.004401 0.021182 -0.075247 0.405252 2 C -0.002517 -0.000928 0.020590 -0.070141 0.434482 -0.067613 3 C 0.032854 0.008275 -0.108015 0.388367 -0.072702 0.017884 4 C 0.026843 0.001044 0.450876 -0.022346 0.021696 -0.005188 5 C -0.025966 -0.137534 -0.024988 0.031526 -0.005816 0.022482 6 C -0.007489 0.012472 0.013671 -0.007140 0.033269 -0.035801 7 H 0.000087 0.007104 -0.000469 0.000096 -0.000394 -0.006057 8 C 0.048702 0.510405 -0.038503 -0.005950 0.002023 0.000216 9 C 0.323464 -0.059547 0.007890 0.002099 -0.000163 0.000673 10 C -0.102268 -0.043583 0.006934 0.000106 -0.000023 0.000049 11 O 0.003336 0.009650 0.000017 -0.000000 0.000000 0.000001 12 H 0.001553 0.000728 0.000068 0.000000 -0.000000 0.000000 13 H 0.602953 0.008086 0.001796 0.000044 -0.000001 -0.000001 14 H 0.008086 0.535605 -0.000232 0.000025 -0.000002 -0.000052 15 H 0.001796 -0.000232 0.595621 -0.006490 -0.000414 0.000111 16 H 0.000044 0.000025 -0.006490 0.585002 -0.005485 -0.000403 17 H -0.000001 -0.000002 -0.000414 -0.005485 0.583233 -0.005603 18 H -0.000001 -0.000052 0.000111 -0.000403 -0.005603 0.583274 Mulliken charges: 1 1 C -0.242065 2 C -0.035329 3 C -0.397621 4 C -0.397916 5 C 1.125569 6 C -0.122978 7 H 0.095411 8 C -0.500099 9 C 0.146322 10 C 0.086624 11 O -0.406731 12 H 0.081226 13 H 0.080909 14 H 0.129307 15 H 0.085937 16 H 0.089510 17 H 0.091147 18 H 0.090775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151290 2 C 0.055818 3 C -0.308111 4 C -0.311978 5 C 1.125569 6 C -0.027567 8 C -0.370792 9 C 0.227231 10 C 0.167850 11 O -0.406731 APT charges: 1 1 C -0.050401 2 C -0.026937 3 C -0.071333 4 C -0.016872 5 C -0.139487 6 C -0.002053 7 H 0.044196 8 C 0.394304 9 C -0.596850 10 C 1.092008 11 O -0.766441 12 H -0.087220 13 H 0.028528 14 H 0.052421 15 H 0.043117 16 H 0.031826 17 H 0.037958 18 H 0.033237 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017164 2 C 0.011020 3 C -0.039507 4 C 0.026245 5 C -0.139487 6 C 0.042143 8 C 0.446725 9 C -0.568322 10 C 1.004788 11 O -0.766441 Electronic spatial extent (au): = 1926.3998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7261 Y= -2.9911 Z= -0.0000 Tot= 4.0470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0159 YY= -60.4451 ZZ= -62.7491 XY= -10.2070 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3875 YY= -0.0417 ZZ= -2.3457 XY= -10.2070 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3303 YYY= -43.1512 ZZZ= 0.0000 XYY= -39.9894 XXY= -23.6609 XXZ= -0.0000 XZZ= 4.1737 YZZ= 10.2448 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9296 YYYY= -2026.1626 ZZZZ= -72.5086 XXXY= -243.3619 XXXZ= -0.0000 YYYX= -346.5474 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -475.5854 XXZZ= -102.5772 YYZZ= -371.6073 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -72.9155 N-N= 4.444032086219D+02 E-N=-1.873101983925D+03 KE= 4.213480537823D+02 Symmetry A' KE= 4.090320725081D+02 Symmetry A" KE= 1.231598127421D+01 Exact polarizability: 113.489 15.206 193.680 -0.000 0.000 60.507 Approx polarizability: 192.922 15.137 292.697 0.000 0.000 94.959 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 --- -2.8348 -2.5709 0.0004 0.0006 0.0007 2.8561 Low frequencies --- 47.8990 85.5453 120.0939 Diagonal vibrational polarizability: 3.0606844 20.5611244 76.0344470 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 -- 47.8945 85.5445 120.0938 Red. masses -- 3.2159 5.2655 5.3344 Frc consts -- 0.0043 0.0227 0.0453 IR Inten -- 5.5242 0.1876 2.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.10 -0.12 -0.12 -0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 -0.15 0.03 -0.00 3 6 0.00 -0.00 0.11 0.00 -0.00 -0.11 -0.03 0.13 0.00 4 6 -0.00 -0.00 0.14 -0.00 -0.00 0.15 0.13 0.07 0.00 5 6 -0.00 0.00 0.05 -0.00 0.00 0.25 0.16 -0.07 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.16 0.04 -0.17 0.00 7 1 0.00 0.00 -0.11 0.00 0.00 0.26 0.07 -0.29 -0.00 8 6 -0.00 0.00 0.06 -0.00 0.00 0.29 0.21 -0.08 0.00 9 6 -0.00 0.00 -0.23 -0.00 0.00 0.08 0.13 -0.13 -0.00 10 6 0.00 0.00 -0.17 0.00 0.00 -0.11 -0.13 0.00 -0.00 11 8 0.00 -0.00 0.22 0.00 -0.00 -0.24 -0.17 0.28 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 -0.16 -0.33 -0.15 -0.00 13 1 -0.00 0.00 -0.54 -0.00 0.00 -0.03 0.12 -0.27 -0.00 14 1 -0.00 0.00 0.30 -0.00 0.00 0.39 0.21 -0.07 0.00 15 1 -0.00 -0.00 0.27 -0.00 -0.00 0.24 0.21 0.15 0.00 16 1 0.00 -0.00 0.19 0.00 -0.00 -0.21 -0.05 0.25 0.00 17 1 0.00 0.00 -0.06 0.00 0.00 -0.49 -0.26 0.06 -0.00 18 1 0.00 -0.00 -0.20 0.00 0.00 -0.20 -0.21 -0.20 -0.00 4 5 6 A" A' A" Frequencies -- 211.3900 235.8368 276.9342 Red. masses -- 1.9154 7.5442 3.2004 Frc consts -- 0.0504 0.2472 0.1446 IR Inten -- 8.1842 2.4164 0.1313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.06 2 6 -0.00 -0.00 0.00 0.02 -0.19 -0.00 -0.00 0.00 0.18 3 6 -0.00 -0.00 0.02 -0.04 -0.25 0.00 0.00 0.00 -0.01 4 6 -0.00 -0.00 0.01 -0.16 -0.18 0.00 0.00 0.00 -0.18 5 6 0.00 0.00 -0.00 -0.17 -0.04 0.00 0.00 -0.00 -0.05 6 6 -0.00 0.00 0.01 -0.13 -0.02 0.00 0.00 -0.00 -0.17 7 1 -0.00 -0.00 0.02 -0.15 0.04 0.00 0.00 -0.00 -0.23 8 6 0.00 -0.00 0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.29 9 6 0.00 -0.00 -0.21 0.20 0.11 -0.00 0.00 0.00 0.09 10 6 -0.00 -0.00 0.18 0.16 0.18 -0.00 0.00 0.00 -0.03 11 8 -0.00 0.00 -0.07 0.13 0.43 0.00 -0.00 0.00 -0.05 12 1 -0.00 -0.00 0.75 0.01 0.07 -0.00 -0.00 0.00 -0.22 13 1 0.00 -0.00 -0.47 0.19 0.22 -0.00 -0.00 0.00 -0.23 14 1 0.00 -0.00 0.35 -0.01 -0.25 0.00 -0.00 0.00 0.63 15 1 -0.00 -0.00 0.05 -0.25 -0.26 0.00 0.00 0.00 -0.26 16 1 -0.00 0.00 0.05 -0.03 -0.33 0.00 -0.00 0.00 0.03 17 1 0.00 -0.00 0.01 0.10 -0.22 -0.00 -0.00 0.00 0.43 18 1 0.00 0.00 -0.01 0.08 0.01 -0.00 -0.00 -0.00 -0.07 7 8 9 A" A' A" Frequencies -- 409.4929 410.6646 496.6936 Red. masses -- 2.8200 4.4796 2.7980 Frc consts -- 0.2786 0.4451 0.4067 IR Inten -- 0.0251 7.2607 5.7554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.20 -0.08 -0.16 0.00 -0.00 0.00 -0.13 2 6 -0.00 0.00 -0.01 -0.10 -0.13 -0.00 -0.00 -0.00 0.18 3 6 0.00 0.00 0.21 0.03 -0.03 -0.00 -0.00 -0.00 -0.13 4 6 0.00 0.00 -0.19 0.18 -0.07 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.15 -0.03 -0.00 0.00 0.00 0.29 6 6 0.00 -0.00 0.21 0.07 -0.17 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.47 0.10 -0.34 0.00 0.00 -0.00 -0.27 8 6 -0.00 0.00 -0.02 -0.15 0.17 -0.00 0.00 0.00 -0.06 9 6 -0.00 0.00 0.00 -0.17 0.21 0.00 -0.00 0.00 -0.08 10 6 -0.00 -0.00 -0.00 0.02 0.18 0.00 -0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.00 -0.00 0.02 12 1 0.00 -0.00 0.00 0.16 0.29 0.00 0.00 0.00 0.17 13 1 -0.00 0.00 0.06 -0.17 0.33 0.00 -0.00 -0.00 0.21 14 1 -0.00 0.00 -0.03 -0.16 0.36 -0.00 0.00 0.00 -0.33 15 1 0.00 0.00 -0.48 0.21 -0.04 0.00 0.00 -0.00 -0.32 16 1 -0.00 0.00 0.43 0.00 0.13 -0.00 -0.00 0.00 -0.45 17 1 -0.00 0.00 -0.05 -0.17 -0.10 0.00 0.00 -0.00 0.30 18 1 -0.00 -0.00 -0.44 -0.13 -0.21 0.00 0.00 0.00 -0.43 10 11 12 A' A' A" Frequencies -- 567.1736 634.9593 697.0469 Red. masses -- 6.3305 6.4323 1.8483 Frc consts -- 1.1998 1.5279 0.5291 IR Inten -- 32.4613 0.1730 29.9992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.00 -0.16 0.33 -0.00 0.00 -0.00 -0.15 2 6 -0.05 -0.25 -0.00 -0.14 0.03 -0.00 0.00 0.00 0.08 3 6 0.10 -0.13 0.00 -0.30 -0.18 0.00 -0.00 0.00 -0.15 4 6 0.02 -0.03 -0.00 0.12 -0.29 0.00 -0.00 0.00 0.07 5 6 0.01 0.23 -0.00 0.14 -0.02 -0.00 -0.00 -0.00 -0.10 6 6 -0.22 0.07 -0.00 0.25 0.17 -0.00 0.00 -0.00 0.09 7 1 -0.19 -0.06 0.00 0.28 0.00 0.00 -0.00 0.00 0.51 8 6 0.35 0.19 0.00 0.05 0.01 0.00 0.00 -0.00 -0.02 9 6 0.15 0.07 -0.00 0.02 -0.02 0.00 0.00 0.00 0.03 10 6 -0.12 0.12 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 11 8 -0.10 -0.18 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.02 0.19 -0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.05 13 1 0.14 -0.32 -0.00 0.02 -0.07 -0.00 0.00 -0.00 -0.09 14 1 0.35 0.11 0.00 0.05 0.04 0.00 0.00 -0.00 0.01 15 1 -0.19 -0.22 0.00 0.23 -0.19 0.00 -0.00 -0.00 0.52 16 1 0.07 -0.02 0.00 -0.34 -0.01 0.00 -0.00 -0.00 0.14 17 1 -0.02 -0.26 -0.00 0.27 -0.11 -0.00 -0.00 0.00 0.59 18 1 0.07 0.18 0.00 -0.26 0.24 0.00 0.00 -0.00 0.11 13 14 15 A' A" A" Frequencies -- 732.4246 757.8723 844.4661 Red. masses -- 5.9929 1.5757 1.4288 Frc consts -- 1.8942 0.5332 0.6003 IR Inten -- 20.3451 51.1851 0.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 2 6 0.06 0.19 -0.00 -0.00 -0.00 -0.11 0.00 -0.00 0.03 3 6 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.05 4 6 -0.18 -0.02 -0.00 0.00 -0.00 -0.09 -0.00 0.00 0.09 5 6 -0.05 -0.15 0.00 0.00 0.00 0.13 0.00 0.00 -0.08 6 6 0.16 -0.12 -0.00 0.00 0.00 -0.09 0.00 0.00 -0.06 7 1 0.13 0.03 -0.00 0.00 0.00 0.16 0.00 0.00 0.52 8 6 0.09 -0.01 -0.00 -0.00 -0.00 0.05 0.00 0.00 0.09 9 6 0.19 0.14 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.07 10 6 -0.12 0.33 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 11 8 -0.09 -0.17 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 12 1 0.03 0.44 0.00 0.00 -0.00 0.15 0.00 -0.00 0.16 13 1 0.18 -0.07 0.00 0.00 -0.00 0.31 -0.00 -0.00 0.39 14 1 0.11 -0.23 -0.00 -0.00 -0.00 -0.22 0.00 0.00 -0.13 15 1 -0.05 0.10 -0.00 -0.00 -0.00 0.12 -0.00 0.00 -0.39 16 1 -0.16 -0.27 -0.00 0.00 -0.00 0.51 -0.00 -0.00 -0.48 17 1 0.08 0.18 0.00 -0.00 0.00 0.44 -0.00 0.00 -0.12 18 1 -0.05 -0.30 -0.00 -0.00 0.00 0.54 -0.00 -0.00 0.31 16 17 18 A" A' A" Frequencies -- 857.0640 889.2554 934.9770 Red. masses -- 1.5065 4.0407 1.4358 Frc consts -- 0.6520 1.8826 0.7395 IR Inten -- 0.6577 5.8906 0.0165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.10 -0.13 -0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 0.05 0.04 0.05 0.00 0.00 -0.00 0.09 3 6 0.00 0.00 -0.05 -0.19 -0.06 -0.00 0.00 0.00 0.02 4 6 0.00 -0.00 -0.05 -0.17 0.02 -0.00 0.00 0.00 -0.10 5 6 -0.00 -0.00 -0.09 0.05 0.09 0.00 -0.00 -0.00 0.08 6 6 0.00 0.00 0.05 0.04 -0.05 -0.00 0.00 -0.00 -0.11 7 1 -0.00 0.00 -0.19 0.05 -0.05 0.00 0.00 -0.00 0.56 8 6 -0.00 -0.00 0.12 0.19 0.22 -0.00 -0.00 -0.00 -0.02 9 6 -0.00 -0.00 -0.10 -0.18 -0.04 -0.00 0.00 0.00 0.02 10 6 0.00 0.00 -0.05 0.06 -0.17 0.00 -0.00 0.00 0.01 11 8 0.00 -0.00 0.02 0.06 0.08 0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.24 0.05 -0.17 -0.00 0.00 0.00 -0.04 13 1 -0.00 -0.00 0.60 -0.17 -0.13 -0.00 0.00 0.00 -0.22 14 1 -0.00 -0.00 -0.19 0.17 0.63 0.00 -0.00 -0.00 -0.13 15 1 -0.00 -0.00 0.44 -0.23 -0.03 0.00 0.00 0.00 0.52 16 1 0.00 0.00 0.19 -0.15 -0.30 0.00 0.00 0.00 -0.09 17 1 -0.00 0.00 -0.22 0.07 0.04 -0.00 0.00 -0.00 -0.55 18 1 -0.00 -0.00 -0.43 -0.00 -0.22 0.00 0.00 0.00 -0.02 19 20 21 A" A' A" Frequencies -- 979.9880 991.2906 998.9257 Red. masses -- 1.3787 2.9782 1.3012 Frc consts -- 0.7801 1.7243 0.7650 IR Inten -- 0.0007 103.5449 1.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.03 0.05 -0.00 0.00 -0.00 0.08 2 6 0.00 -0.00 -0.00 0.03 0.07 0.00 0.00 0.00 -0.10 3 6 -0.00 -0.00 -0.10 0.03 0.01 -0.00 -0.00 -0.00 0.08 4 6 0.00 0.00 0.09 0.03 -0.04 0.00 0.00 -0.00 -0.03 5 6 0.00 -0.00 0.00 0.00 -0.06 0.00 0.00 -0.00 -0.01 6 6 -0.00 -0.00 -0.09 -0.09 -0.01 0.00 -0.00 0.00 -0.03 7 1 -0.00 0.00 0.46 -0.10 0.01 -0.00 -0.00 0.00 0.22 8 6 0.00 -0.00 0.00 0.08 -0.07 -0.00 0.00 -0.00 0.02 9 6 -0.00 -0.00 0.00 -0.21 -0.19 -0.00 -0.00 -0.00 0.01 10 6 -0.00 0.00 0.01 0.03 0.23 0.00 0.00 0.00 -0.01 11 8 -0.00 -0.00 -0.00 0.09 0.02 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 0.29 0.42 -0.00 0.00 0.00 0.04 13 1 -0.00 -0.00 -0.05 -0.23 -0.69 0.00 -0.00 -0.00 -0.12 14 1 0.00 -0.00 -0.02 0.07 0.02 0.00 0.00 0.00 -0.18 15 1 0.00 0.00 -0.45 -0.00 -0.07 -0.00 -0.00 -0.00 0.22 16 1 -0.00 0.00 0.53 0.04 -0.02 0.00 -0.00 0.00 -0.50 17 1 0.00 -0.00 0.00 0.07 0.06 -0.00 -0.00 0.00 0.57 18 1 0.00 0.00 -0.51 -0.01 0.07 0.00 -0.00 -0.00 -0.50 22 23 24 A" A' A" Frequencies -- 1020.4258 1021.2651 1033.7372 Red. masses -- 1.3120 5.8874 1.5529 Frc consts -- 0.8049 3.6178 0.9777 IR Inten -- 22.1116 2.9877 8.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.06 0.06 0.00 -0.00 0.00 0.01 2 6 0.00 0.00 -0.01 -0.11 -0.34 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.01 0.08 0.02 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.01 -0.26 0.27 -0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.03 6 6 -0.00 -0.00 -0.02 0.37 0.07 -0.00 0.00 0.00 -0.02 7 1 -0.00 0.00 0.13 0.39 0.01 0.00 0.00 0.00 0.11 8 6 -0.00 0.00 -0.07 0.00 -0.06 -0.00 0.00 -0.00 -0.11 9 6 0.00 0.00 -0.08 -0.05 -0.07 -0.00 -0.00 -0.00 0.08 10 6 -0.00 -0.00 0.12 0.00 0.09 0.00 0.00 0.00 -0.17 11 8 -0.00 -0.00 -0.03 0.03 0.00 -0.00 0.00 0.00 0.04 12 1 -0.00 -0.00 -0.52 0.09 0.15 -0.00 0.00 0.00 0.63 13 1 0.00 0.00 0.55 -0.06 -0.22 0.00 -0.00 -0.00 0.19 14 1 -0.00 -0.00 0.59 -0.00 -0.02 0.00 0.00 -0.00 0.70 15 1 0.00 -0.00 0.11 -0.37 0.18 0.00 -0.00 -0.00 0.06 16 1 -0.00 0.00 -0.09 0.07 0.02 -0.00 0.00 -0.00 -0.04 17 1 0.00 0.00 0.07 -0.11 -0.35 0.00 -0.00 -0.00 0.03 18 1 0.00 0.00 -0.09 -0.07 0.04 -0.00 -0.00 -0.00 -0.06 25 26 27 A' A' A' Frequencies -- 1049.4252 1104.8166 1186.0634 Red. masses -- 2.1658 1.6247 1.1336 Frc consts -- 1.4053 1.1684 0.9396 IR Inten -- 9.5269 5.1246 0.5479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.07 0.00 -0.05 0.09 0.00 -0.04 -0.04 -0.00 2 6 0.04 0.14 -0.00 0.09 -0.04 -0.00 0.07 -0.02 0.00 3 6 0.18 -0.04 0.00 -0.06 -0.02 0.00 -0.01 0.05 -0.00 4 6 -0.08 -0.03 -0.00 -0.02 0.11 0.00 -0.01 -0.01 -0.00 5 6 -0.00 -0.00 0.00 0.05 -0.05 -0.00 0.00 0.01 0.00 6 6 0.05 -0.07 -0.00 -0.08 -0.08 0.00 -0.01 0.02 0.00 7 1 0.11 -0.40 0.00 -0.01 -0.44 -0.00 -0.04 0.18 -0.00 8 6 0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 9 6 0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.03 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 0.07 0.00 0.00 0.18 -0.00 0.00 -0.01 0.00 14 1 0.01 0.04 0.00 -0.00 0.09 -0.00 -0.01 -0.02 0.00 15 1 -0.34 -0.27 -0.00 0.28 0.39 0.00 -0.12 -0.11 -0.00 16 1 0.27 -0.42 -0.00 -0.02 -0.24 -0.00 -0.09 0.45 0.00 17 1 0.03 0.16 0.00 0.54 -0.19 0.00 0.63 -0.21 -0.00 18 1 -0.47 -0.18 -0.00 0.14 0.27 -0.00 -0.39 -0.35 0.00 28 29 30 A' A' A' Frequencies -- 1205.5827 1229.2439 1303.7941 Red. masses -- 1.1772 1.8038 2.8614 Frc consts -- 1.0081 1.6059 2.8658 IR Inten -- 10.8926 9.1895 3.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.02 -0.05 -0.00 -0.04 -0.10 0.00 2 6 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.07 -0.01 0.00 3 6 0.03 -0.04 -0.00 -0.05 -0.07 -0.00 -0.08 0.05 -0.00 4 6 0.02 0.03 -0.00 0.07 0.06 -0.00 -0.05 -0.02 -0.00 5 6 -0.01 -0.07 0.00 -0.01 0.21 0.00 0.23 0.13 0.00 6 6 -0.01 0.06 -0.00 0.02 0.01 0.00 -0.05 0.12 0.00 7 1 -0.12 0.58 0.00 0.08 -0.23 -0.00 -0.01 -0.03 0.00 8 6 0.03 0.01 -0.00 -0.09 -0.01 0.00 -0.05 -0.17 -0.00 9 6 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.11 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.09 0.00 11 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.00 12 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 0.07 -0.00 13 1 0.00 0.12 0.00 -0.00 -0.44 -0.00 0.03 0.65 0.00 14 1 0.02 0.18 -0.00 -0.06 -0.56 -0.00 -0.08 0.27 -0.00 15 1 0.36 0.33 0.00 0.19 0.17 -0.00 -0.31 -0.25 -0.00 16 1 0.10 -0.43 -0.00 0.01 -0.39 0.00 0.00 -0.37 0.00 17 1 -0.05 0.00 -0.00 0.09 -0.03 -0.00 -0.14 0.05 -0.00 18 1 -0.31 -0.25 -0.00 -0.23 -0.29 0.00 0.05 -0.02 0.00 31 32 33 A' A' A' Frequencies -- 1328.6819 1349.3211 1368.9007 Red. masses -- 1.4634 2.7592 1.3342 Frc consts -- 1.5221 2.9598 1.4731 IR Inten -- 3.8385 37.1115 28.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 0.12 0.08 -0.00 -0.02 0.00 -0.00 2 6 -0.02 0.01 -0.00 -0.15 0.05 0.00 -0.06 0.02 -0.00 3 6 0.01 -0.03 0.00 0.01 -0.15 -0.00 -0.02 0.02 0.00 4 6 0.02 0.00 0.00 0.11 0.12 -0.00 0.04 0.06 0.00 5 6 -0.05 0.03 -0.00 -0.11 0.09 0.00 0.09 -0.03 -0.00 6 6 0.01 -0.01 0.00 0.02 -0.14 -0.00 -0.00 -0.07 -0.00 7 1 0.03 -0.06 -0.00 -0.05 0.16 0.00 -0.12 0.52 -0.00 8 6 0.13 -0.05 0.00 -0.03 -0.07 -0.00 -0.00 0.01 0.00 9 6 -0.12 0.00 -0.00 0.05 -0.11 0.00 -0.03 0.06 0.00 10 6 -0.00 -0.01 -0.00 0.00 0.07 0.00 -0.00 -0.03 -0.00 11 8 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 12 1 0.18 0.14 -0.00 -0.08 0.01 0.00 0.04 -0.00 -0.00 13 1 -0.11 0.72 -0.00 0.06 0.29 0.00 -0.03 -0.10 -0.00 14 1 0.17 -0.56 0.00 -0.08 0.72 -0.00 0.03 -0.37 -0.00 15 1 0.05 0.03 -0.00 -0.24 -0.20 -0.00 -0.38 -0.32 0.00 16 1 -0.02 0.10 0.00 -0.04 0.08 0.00 0.05 -0.33 -0.00 17 1 -0.02 0.00 0.00 0.25 -0.08 -0.00 0.27 -0.10 0.00 18 1 -0.09 -0.09 -0.00 -0.09 -0.11 0.00 0.22 0.22 0.00 34 35 36 A' A' A' Frequencies -- 1429.5430 1484.8992 1531.5073 Red. masses -- 1.2345 2.1939 2.1553 Frc consts -- 1.4864 2.8502 2.9784 IR Inten -- 4.5812 25.1312 5.6784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.07 -0.14 0.00 0.13 0.05 0.00 2 6 0.00 0.00 0.00 -0.10 0.05 -0.00 -0.05 -0.09 -0.00 3 6 -0.00 0.00 -0.00 0.05 0.13 0.00 -0.06 0.15 -0.00 4 6 0.00 0.00 -0.00 0.02 -0.11 0.00 0.11 0.02 0.00 5 6 0.00 0.01 0.00 -0.15 0.05 -0.00 -0.06 -0.13 0.00 6 6 -0.00 0.00 -0.00 0.09 0.05 -0.00 -0.06 0.10 -0.00 7 1 0.00 -0.02 -0.00 0.14 -0.10 0.00 0.05 -0.47 -0.00 8 6 -0.03 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.00 9 6 0.05 0.00 0.00 0.01 -0.06 0.00 -0.01 0.03 -0.00 10 6 0.01 -0.08 -0.00 0.01 0.02 -0.00 0.00 -0.01 0.00 11 8 -0.08 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.83 0.51 -0.00 -0.02 0.01 0.00 -0.02 -0.02 -0.00 13 1 0.06 -0.06 -0.00 0.01 0.15 -0.00 -0.01 -0.01 0.00 14 1 -0.04 0.15 -0.00 0.01 0.12 -0.00 0.02 0.07 0.00 15 1 -0.01 -0.01 0.00 0.22 0.06 -0.00 -0.28 -0.35 -0.00 16 1 0.00 -0.02 -0.00 0.16 -0.34 -0.00 0.07 -0.50 0.00 17 1 0.01 -0.00 0.00 0.59 -0.18 0.00 0.01 -0.13 -0.00 18 1 0.01 -0.00 -0.00 0.42 0.27 -0.00 -0.29 -0.33 -0.00 37 38 39 A' A' A' Frequencies -- 1611.1084 1631.8542 1646.2566 Red. masses -- 4.8645 5.3253 5.6932 Frc consts -- 7.4395 8.3551 9.0908 IR Inten -- 66.4394 242.7018 219.7660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.00 -0.06 -0.16 0.00 0.16 0.17 0.00 2 6 0.32 -0.10 -0.00 -0.03 0.12 0.00 -0.10 -0.07 0.00 3 6 -0.16 0.10 0.00 0.02 -0.24 -0.00 0.05 0.17 -0.00 4 6 0.19 0.05 0.00 0.07 0.19 -0.00 -0.16 -0.17 -0.00 5 6 -0.22 0.03 -0.00 0.04 -0.22 0.00 0.13 0.04 0.00 6 6 0.12 -0.15 -0.00 -0.03 0.24 0.00 -0.06 -0.18 0.00 7 1 0.03 0.30 -0.00 0.09 -0.34 0.00 -0.14 0.20 0.00 8 6 -0.01 0.13 0.00 -0.07 0.25 -0.00 -0.11 0.28 -0.00 9 6 0.03 -0.14 -0.00 0.05 -0.20 0.00 0.07 -0.27 0.00 10 6 0.05 0.03 -0.00 0.14 0.06 0.00 0.16 0.08 0.00 11 8 -0.03 -0.01 0.00 -0.10 -0.02 -0.00 -0.11 -0.02 -0.00 12 1 -0.01 0.00 -0.00 -0.03 -0.05 -0.00 -0.01 -0.02 -0.00 13 1 0.04 0.22 -0.00 0.07 0.22 0.00 0.11 0.26 0.00 14 1 -0.01 -0.06 0.00 -0.03 -0.40 -0.00 -0.07 -0.45 -0.00 15 1 -0.20 -0.30 0.00 -0.30 -0.12 -0.00 0.21 0.18 0.00 16 1 -0.13 -0.17 0.00 -0.10 0.31 0.00 0.13 -0.16 -0.00 17 1 -0.50 0.17 0.00 0.12 0.08 -0.00 0.05 -0.13 -0.00 18 1 0.01 0.22 -0.00 0.21 0.06 0.00 -0.24 -0.17 0.00 40 41 42 A' A' A' Frequencies -- 1756.0339 2893.5660 3141.4953 Red. masses -- 7.1821 1.0829 1.0885 Frc consts -- 13.0487 5.3419 6.3295 IR Inten -- 144.0768 187.6422 0.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.03 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 7 1 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.09 -0.02 -0.00 8 6 0.08 -0.19 0.00 0.00 0.00 0.00 -0.08 -0.00 0.00 9 6 -0.11 0.18 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 10 6 0.54 0.08 0.00 0.04 -0.07 -0.00 -0.00 -0.00 0.00 11 8 -0.35 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.22 -0.42 0.00 -0.59 0.81 0.00 -0.01 0.01 0.00 13 1 -0.15 -0.42 -0.00 0.04 -0.01 0.00 -0.15 0.00 0.00 14 1 0.07 0.24 -0.00 -0.01 0.00 -0.00 0.98 0.07 -0.00 15 1 0.04 0.01 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 16 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 43 44 45 A' A' A' Frequencies -- 3161.2855 3162.5982 3168.4360 Red. masses -- 1.0886 1.0865 1.0877 Frc consts -- 6.4096 6.4027 6.4337 IR Inten -- 10.6084 0.9686 1.1762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 -0.03 -0.00 -0.01 0.01 -0.00 2 6 0.00 0.01 -0.00 0.01 0.03 0.00 0.01 0.03 0.00 3 6 -0.02 -0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.01 -0.00 4 6 0.02 -0.02 0.00 0.01 -0.00 0.00 0.02 -0.02 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.05 -0.01 -0.00 0.05 0.01 -0.00 7 1 0.02 0.00 -0.00 0.60 0.12 -0.00 -0.57 -0.11 -0.00 8 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.08 0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 13 1 0.89 -0.02 -0.00 -0.25 0.00 0.00 -0.26 0.01 -0.00 14 1 0.16 0.01 0.00 0.04 0.00 -0.00 -0.08 -0.01 -0.00 15 1 -0.19 0.21 -0.00 -0.06 0.07 -0.00 -0.18 0.20 -0.00 16 1 0.24 0.05 0.00 0.32 0.06 -0.00 0.58 0.12 0.00 17 1 -0.05 -0.13 -0.00 -0.14 -0.40 -0.00 -0.12 -0.34 -0.00 18 1 -0.05 0.06 -0.00 -0.34 0.38 0.00 0.11 -0.11 0.00 46 47 48 A' A' A' Frequencies -- 3176.8537 3185.3013 3191.6837 Red. masses -- 1.0906 1.0932 1.0972 Frc consts -- 6.4851 6.5353 6.5851 IR Inten -- 6.2470 21.7392 11.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.03 -0.04 0.00 0.03 -0.03 -0.00 2 6 -0.01 -0.04 -0.00 -0.01 -0.02 -0.00 -0.02 -0.05 0.00 3 6 -0.03 -0.00 0.00 0.02 0.01 0.00 -0.05 -0.01 -0.00 4 6 0.03 -0.03 0.00 0.04 -0.04 -0.00 -0.03 0.03 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.04 -0.01 0.00 0.02 0.01 0.00 0.02 0.00 -0.00 7 1 0.41 0.08 -0.00 -0.26 -0.06 0.00 -0.16 -0.03 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.13 0.00 -0.00 -0.13 0.00 0.00 0.07 -0.00 -0.00 14 1 0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 15 1 -0.29 0.32 -0.00 -0.43 0.48 0.00 0.31 -0.35 -0.00 16 1 0.36 0.07 0.00 -0.27 -0.06 -0.00 0.50 0.10 0.00 17 1 0.17 0.50 -0.00 0.10 0.29 0.00 0.17 0.51 -0.00 18 1 0.29 -0.33 0.00 -0.37 0.42 -0.00 -0.29 0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 132.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.958110 2885.365703 3284.323813 X 0.268975 0.963147 0.000000 Y 0.963147 -0.268975 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21710 0.03002 0.02637 Rotational constants (GHZ): 4.52364 0.62548 0.54950 Zero-point vibrational energy 374154.0 (Joules/Mol) 89.42496 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.91 123.08 172.79 304.14 339.32 (Kelvin) 398.45 589.17 590.85 714.63 816.04 913.56 1002.90 1053.80 1090.41 1215.00 1233.12 1279.44 1345.22 1409.98 1426.25 1437.23 1468.17 1469.37 1487.32 1509.89 1589.58 1706.48 1734.56 1768.61 1875.87 1911.68 1941.37 1969.54 2056.79 2136.44 2203.50 2318.03 2347.87 2368.60 2526.54 4163.20 4519.91 4548.38 4550.27 4558.67 4570.78 4582.94 4592.12 Zero-point correction= 0.142508 (Hartree/Particle) Thermal correction to Energy= 0.151208 Thermal correction to Enthalpy= 0.152153 Thermal correction to Gibbs Free Energy= 0.107844 Sum of electronic and zero-point Energies= -422.958291 Sum of electronic and thermal Energies= -422.949590 Sum of electronic and thermal Enthalpies= -422.948646 Sum of electronic and thermal Free Energies= -422.992954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.885 32.167 93.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.715 Vibrational 93.107 26.206 22.993 Vibration 1 0.595 1.978 4.902 Vibration 2 0.601 1.959 3.759 Vibration 3 0.609 1.933 3.099 Vibration 4 0.643 1.823 2.032 Vibration 5 0.655 1.786 1.834 Vibration 6 0.678 1.716 1.553 Vibration 7 0.774 1.450 0.928 Vibration 8 0.775 1.447 0.924 Vibration 9 0.852 1.257 0.666 Vibration 10 0.923 1.102 0.510 Q Log10(Q) Ln(Q) Total Bot 0.248426D-49 -49.604804 -114.219282 Total V=0 0.879325D+16 15.944150 36.712761 Vib (Bot) 0.598363D-63 -63.223035 -145.576418 Vib (Bot) 1 0.431707D+01 0.635189 1.462578 Vib (Bot) 2 0.240530D+01 0.381170 0.877677 Vib (Bot) 3 0.170161D+01 0.230860 0.531575 Vib (Bot) 4 0.939047D+00 -0.027313 -0.062890 Vib (Bot) 5 0.832990D+00 -0.079360 -0.182733 Vib (Bot) 6 0.695368D+00 -0.157785 -0.363314 Vib (Bot) 7 0.432215D+00 -0.364300 -0.838832 Vib (Bot) 8 0.430604D+00 -0.365922 -0.842566 Vib (Bot) 9 0.331864D+00 -0.479040 -1.103031 Vib (Bot) 10 0.272112D+00 -0.565253 -1.301543 Vib (V=0) 0.211796D+03 2.325918 5.355625 Vib (V=0) 1 0.484593D+01 0.685377 1.578139 Vib (V=0) 2 0.295672D+01 0.470811 1.084082 Vib (V=0) 3 0.227355D+01 0.356704 0.821342 Vib (V=0) 4 0.156387D+01 0.194199 0.447160 Vib (V=0) 5 0.147153D+01 0.167770 0.386304 Vib (V=0) 6 0.135647D+01 0.132409 0.304884 Vib (V=0) 7 0.116092D+01 0.064801 0.149209 Vib (V=0) 8 0.115986D+01 0.064407 0.148302 Vib (V=0) 9 0.110011D+01 0.041437 0.095411 Vib (V=0) 10 0.106925D+01 0.029079 0.066957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596484D+08 7.775599 17.903977 Rotational 0.696038D+06 5.842633 13.453159 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027645 0.000000000 0.000070776 2 6 -0.000046044 0.000000000 -0.000057999 3 6 0.000076367 -0.000000000 -0.000004514 4 6 -0.000021008 0.000000000 0.000136223 5 6 -0.000022871 0.000000000 -0.000120128 6 6 0.000032514 -0.000000000 0.000002398 7 1 0.000015114 -0.000000000 -0.000000616 8 6 0.000011774 -0.000000000 0.000048784 9 6 -0.000149705 0.000000000 -0.000017269 10 6 0.000050066 -0.000000000 -0.000005948 11 8 0.000043094 -0.000000000 0.000056560 12 1 -0.000051554 0.000000000 -0.000075703 13 1 0.000033083 -0.000000000 0.000025643 14 1 0.000068728 -0.000000000 -0.000009289 15 1 0.000025190 -0.000000000 -0.000045397 16 1 -0.000015665 0.000000000 0.000000398 17 1 -0.000005483 0.000000000 -0.000007305 18 1 -0.000015957 0.000000000 0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149705 RMS 0.000043763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090796 RMS 0.000030286 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 --- 0.00175 0.00435 0.01529 0.01665 0.01739 Eigenvalues --- 0.01970 0.02172 0.02287 0.02455 0.02507 Eigenvalues --- 0.02677 0.02758 0.02805 0.02896 0.07607 Eigenvalues --- 0.10779 0.10979 0.11599 0.11918 0.12402 Eigenvalues --- 0.12576 0.12823 0.14360 0.16413 0.17600 Eigenvalues --- 0.19361 0.19607 0.19998 0.22096 0.22429 Eigenvalues --- 0.28289 0.29976 0.31364 0.33541 0.35140 Eigenvalues --- 0.35360 0.35479 0.35585 0.35674 0.35802 Eigenvalues --- 0.36424 0.40982 0.41715 0.45223 0.45844 Eigenvalues --- 0.50408 0.56912 0.80882 Angle between quadratic step and forces= 27.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041065 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.34D-15 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.00004 0.00000 -0.00017 -0.00017 2.62719 R2 2.62412 0.00006 0.00000 0.00018 0.00018 2.62430 R3 2.04710 0.00001 0.00000 0.00003 0.00003 2.04714 R4 2.63546 0.00005 0.00000 0.00020 0.00020 2.63566 R5 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R6 2.61772 -0.00002 0.00000 -0.00016 -0.00016 2.61756 R7 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R8 2.65394 0.00006 0.00000 0.00028 0.00028 2.65422 R9 2.04624 -0.00000 0.00000 -0.00003 -0.00003 2.04621 R10 2.65095 -0.00002 0.00000 -0.00016 -0.00016 2.65079 R11 2.75487 -0.00001 0.00000 -0.00004 -0.00004 2.75483 R12 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R13 2.54012 -0.00008 0.00000 -0.00013 -0.00013 2.53999 R14 2.05445 0.00000 0.00000 0.00004 0.00004 2.05448 R15 2.77958 0.00005 0.00000 0.00020 0.00020 2.77978 R16 2.04967 0.00003 0.00000 0.00008 0.00008 2.04975 R17 2.29420 -0.00006 0.00000 -0.00006 -0.00006 2.29414 R18 2.09576 -0.00008 0.00000 -0.00027 -0.00027 2.09549 A1 2.09323 0.00001 0.00000 0.00004 0.00004 2.09326 A2 2.09750 -0.00002 0.00000 -0.00009 -0.00009 2.09741 A3 2.09246 0.00001 0.00000 0.00005 0.00005 2.09251 A4 2.08995 0.00000 0.00000 0.00004 0.00004 2.08999 A5 2.09778 -0.00001 0.00000 -0.00005 -0.00005 2.09773 A6 2.09545 0.00001 0.00000 0.00001 0.00001 2.09547 A7 2.09993 -0.00000 0.00000 -0.00003 -0.00003 2.09990 A8 2.09324 -0.00002 0.00000 -0.00016 -0.00016 2.09308 A9 2.09002 0.00002 0.00000 0.00019 0.00019 2.09021 A10 2.10707 -0.00001 0.00000 -0.00004 -0.00004 2.10703 A11 2.08166 0.00006 0.00000 0.00048 0.00048 2.08214 A12 2.09446 -0.00005 0.00000 -0.00044 -0.00044 2.09402 A13 2.06277 0.00001 0.00000 0.00007 0.00007 2.06283 A14 2.15162 -0.00009 0.00000 -0.00048 -0.00048 2.15114 A15 2.06880 0.00008 0.00000 0.00041 0.00041 2.06921 A16 2.11343 -0.00001 0.00000 -0.00007 -0.00007 2.11335 A17 2.09196 0.00002 0.00000 0.00014 0.00014 2.09210 A18 2.07779 -0.00001 0.00000 -0.00006 -0.00006 2.07773 A19 2.23669 -0.00003 0.00000 -0.00006 -0.00006 2.23663 A20 2.02055 0.00009 0.00000 0.00062 0.00062 2.02117 A21 2.02595 -0.00005 0.00000 -0.00056 -0.00056 2.02539 A22 2.11952 -0.00001 0.00000 -0.00015 -0.00015 2.11938 A23 2.13272 0.00003 0.00000 0.00044 0.00044 2.13316 A24 2.03094 -0.00002 0.00000 -0.00030 -0.00030 2.03065 A25 2.18556 0.00003 0.00000 0.00011 0.00011 2.18568 A26 2.00535 0.00003 0.00000 0.00021 0.00021 2.00556 A27 2.09227 -0.00006 0.00000 -0.00032 -0.00032 2.09195 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.912857D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0001 ! ! R3 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3946 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3852 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4044 -DE/DX = 0.0001 ! ! R9 R(4,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4028 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4578 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0841 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3442 -DE/DX = -0.0001 ! ! R14 R(8,14) 1.0872 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4709 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0846 -DE/DX = 0.0 ! ! R17 R(10,11) 1.214 -DE/DX = -0.0001 ! ! R18 R(10,12) 1.109 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.933 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1778 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8892 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7454 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.194 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.0606 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3172 -DE/DX = 0.0 ! ! A8 A(2,3,16) 119.9338 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7262 -DE/DX = 0.0 ! ! A11 A(3,4,15) 119.2703 -DE/DX = 0.0001 ! ! A12 A(5,4,15) 120.0035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1878 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.279 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 118.5332 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.0904 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8608 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0488 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.1527 -DE/DX = 0.0 ! ! A20 A(5,8,14) 115.7688 -DE/DX = 0.0001 ! ! A21 A(9,8,14) 116.0786 -DE/DX = -0.0001 ! ! A22 A(8,9,10) 121.4396 -DE/DX = 0.0 ! ! A23 A(8,9,13) 122.1958 -DE/DX = 0.0 ! ! A24 A(10,9,13) 116.3645 -DE/DX = 0.0 ! ! A25 A(9,10,11) 125.2236 -DE/DX = 0.0 ! ! A26 A(9,10,12) 114.8979 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.8785 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,14) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,14) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,13) 0.0 -DE/DX = 0.0 ! ! D31 D(14,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(14,8,9,13) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,12) 180.0 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(13,9,10,12) 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 0.159222D+01 0.404702D+01 0.134994D+02 x -0.100095D+01 -0.254416D+01 -0.848642D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123825D+01 0.314731D+01 0.104983D+02 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 0.122559D+03 0.181613D+02 0.202072D+02 aniso 0.119080D+03 0.176459D+02 0.196337D+02 xx 0.187295D+03 0.277543D+02 0.308808D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.605073D+02 0.896626D+01 0.997631D+01 zx -0.265046D+02 -0.392757D+01 -0.437002D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119874D+03 0.177635D+02 0.197645D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07480512 0.00000000 -0.11041628 6 1.62529086 0.00000000 2.01066543 6 4.24421556 0.00000000 1.71593608 6 5.30460431 0.00000000 -0.67739465 6 3.76807287 0.00000000 -2.84129638 6 1.13796929 0.00000000 -2.50951290 1 -0.07311904 0.00000000 -4.16191634 6 4.77072833 0.00000000 -5.40722584 6 7.20231568 -0.00000000 -6.14179261 6 7.90439128 -0.00000000 -8.83124944 8 6.42523857 -0.00000000 -10.58494295 1 9.96658977 -0.00000000 -9.20480585 1 8.74934064 -0.00000000 -4.79722334 1 3.37254457 0.00000000 -6.91249461 1 7.34184910 -0.00000000 -0.86904091 1 5.45788503 0.00000000 3.36484244 1 0.80436091 0.00000000 3.88615841 1 -1.96112810 0.00000000 0.10315834 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.159222D+01 0.404702D+01 0.134994D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.159222D+01 0.404702D+01 0.134994D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122559D+03 0.181613D+02 0.202072D+02 aniso 0.119080D+03 0.176459D+02 0.196337D+02 xx 0.134734D+03 0.199655D+02 0.222147D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.605073D+02 0.896626D+01 0.997631D+01 zx -0.385171D+02 -0.570765D+01 -0.635062D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.172435D+03 0.255522D+02 0.284307D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H8O1\ESSELMAN\22-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C9H8O cinnamyl alcohol\\0,1\C,0.0675168423,0.,-0.02055482 \C,-0.0000210762,0.,1.3681401525\C,1.1758034025,0.,2.1180813822\C,2.40 83743686,0.,1.4859010207\C,2.4958998055,0.,0.0842262892\C,1.3031481104 ,0.,-0.6541847507\H,1.3544454485,0.,-1.7370958592\C,3.7621296183,0.,-0 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THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 37 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 22.5 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 17:52:43 2025.