Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262124/Gau-1140839.inp" -scrdir="/scratch/webmo-1704971/262124/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1140840. 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 20-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; ----- C7H6O ----- 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 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.275 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 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. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 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(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 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) 1.275 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 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(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 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) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 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= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 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 8 0 3.800985 0.000000 -2.045000 10 1 0 4.744953 0.000000 -0.225000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 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 O 4.316192 5.146350 4.906957 3.717006 2.441460 10 H 4.750285 5.023488 4.231677 2.812210 2.288733 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 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 O 2.892649 2.578783 1.275000 0.000000 10 H 3.544946 3.849279 1.090000 2.050238 0.000000 11 H 3.454536 4.355242 2.767081 4.033371 2.567982 12 H 3.939000 5.029000 4.750285 5.863663 4.923800 13 H 3.454536 4.355242 5.479000 6.215367 6.097512 14 H 2.184034 2.514500 4.750285 4.976402 5.697914 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 1.092769 -1.562214 0.000000 2 6 0 -0.140884 -2.274464 -0.000000 3 6 0 -1.374537 -1.562214 -0.000000 4 6 0 -1.374537 -0.137714 -0.000000 5 6 0 -0.140884 0.574536 0.000000 6 6 0 1.092769 -0.137714 0.000000 7 1 0 2.036737 0.407286 0.000000 8 6 0 -0.140884 2.114536 0.000000 9 8 0 0.963299 2.752036 0.000000 10 1 0 -1.084851 2.659536 0.000000 11 1 0 -2.318505 0.407286 -0.000000 12 1 0 -2.318505 -2.107214 -0.000000 13 1 0 -0.140884 -3.364464 -0.000000 14 1 0 2.036737 -2.107214 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0122866 1.5012692 1.1552510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.0255663068 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.09D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 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") 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') 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) = -345.663843556 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0064 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12931 -10.27926 -10.21248 -10.20929 -10.20721 Alpha occ. eigenvalues -- -10.20442 -10.20343 -10.20288 -1.02293 -0.86643 Alpha occ. eigenvalues -- -0.77343 -0.76213 -0.65914 -0.62549 -0.58860 Alpha occ. eigenvalues -- -0.53271 -0.49347 -0.47079 -0.45038 -0.44128 Alpha occ. eigenvalues -- -0.43210 -0.40286 -0.37811 -0.36780 -0.36525 Alpha occ. eigenvalues -- -0.27564 -0.27205 -0.27095 Alpha virt. eigenvalues -- -0.08776 -0.04047 -0.00346 -0.00110 0.01091 Alpha virt. eigenvalues -- 0.02236 0.03412 0.04025 0.04811 0.05545 Alpha virt. eigenvalues -- 0.06862 0.07397 0.07415 0.08369 0.10086 Alpha virt. eigenvalues -- 0.11585 0.12327 0.12452 0.12919 0.13436 Alpha virt. eigenvalues -- 0.13520 0.14634 0.15221 0.15851 0.17127 Alpha virt. eigenvalues -- 0.17703 0.18328 0.18529 0.19220 0.19901 Alpha virt. eigenvalues -- 0.20686 0.21202 0.21892 0.22459 0.22727 Alpha virt. eigenvalues -- 0.24374 0.25204 0.25947 0.26761 0.26805 Alpha virt. eigenvalues -- 0.28162 0.29019 0.29532 0.31506 0.32344 Alpha virt. eigenvalues -- 0.33281 0.38633 0.40030 0.43536 0.45069 Alpha virt. eigenvalues -- 0.46366 0.46417 0.49541 0.49717 0.50245 Alpha virt. eigenvalues -- 0.51094 0.51447 0.52097 0.52830 0.55752 Alpha virt. eigenvalues -- 0.57239 0.58567 0.59619 0.60837 0.61410 Alpha virt. eigenvalues -- 0.61926 0.62043 0.62314 0.65405 0.66523 Alpha virt. eigenvalues -- 0.66953 0.67595 0.69640 0.70805 0.73569 Alpha virt. eigenvalues -- 0.74608 0.74959 0.75348 0.77310 0.77464 Alpha virt. eigenvalues -- 0.79033 0.80197 0.80349 0.81119 0.81523 Alpha virt. eigenvalues -- 0.85819 0.87356 0.90753 0.94310 0.99375 Alpha virt. eigenvalues -- 1.01050 1.02028 1.05169 1.06775 1.10254 Alpha virt. eigenvalues -- 1.12266 1.13147 1.15441 1.17242 1.20565 Alpha virt. eigenvalues -- 1.21678 1.21787 1.23198 1.24431 1.28337 Alpha virt. eigenvalues -- 1.28859 1.29056 1.29194 1.30371 1.34179 Alpha virt. eigenvalues -- 1.38196 1.41588 1.47033 1.50011 1.50833 Alpha virt. eigenvalues -- 1.50992 1.52120 1.54753 1.57927 1.60280 Alpha virt. eigenvalues -- 1.61992 1.65120 1.69493 1.71690 1.73239 Alpha virt. eigenvalues -- 1.74751 1.83133 1.90590 1.90874 1.93043 Alpha virt. eigenvalues -- 2.00487 2.02088 2.09768 2.14147 2.19772 Alpha virt. eigenvalues -- 2.27693 2.28757 2.31329 2.43738 2.51261 Alpha virt. eigenvalues -- 2.52949 2.59567 2.60310 2.61048 2.67833 Alpha virt. eigenvalues -- 2.69045 2.70905 2.72673 2.73676 2.74060 Alpha virt. eigenvalues -- 2.79511 2.80750 2.80838 2.82346 2.84658 Alpha virt. eigenvalues -- 2.87082 2.91063 3.01975 3.02060 3.05572 Alpha virt. eigenvalues -- 3.10119 3.10773 3.12269 3.12591 3.24005 Alpha virt. eigenvalues -- 3.26765 3.28990 3.28991 3.29799 3.30699 Alpha virt. eigenvalues -- 3.31829 3.34704 3.35439 3.36819 3.41195 Alpha virt. eigenvalues -- 3.43831 3.46061 3.47375 3.51471 3.53001 Alpha virt. eigenvalues -- 3.53450 3.54750 3.54815 3.55923 3.56923 Alpha virt. eigenvalues -- 3.60842 3.66192 3.67805 3.69672 3.71677 Alpha virt. eigenvalues -- 3.72795 3.74931 3.81323 3.83720 3.86225 Alpha virt. eigenvalues -- 3.89734 3.91699 3.94090 3.97298 4.01975 Alpha virt. eigenvalues -- 4.08144 4.16546 4.45149 4.48009 4.55562 Alpha virt. eigenvalues -- 4.72781 4.78540 5.01928 5.14557 5.19595 Alpha virt. eigenvalues -- 5.87166 6.77825 6.84465 6.98063 7.20154 Alpha virt. eigenvalues -- 7.22788 23.65170 23.83698 23.89947 23.94865 Alpha virt. eigenvalues -- 24.02665 24.03810 24.07896 49.94691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693037 0.242164 0.314644 -0.126863 0.039965 -0.431270 2 C 0.242164 5.039594 0.351701 0.086481 -0.279108 0.255736 3 C 0.314644 0.351701 5.398518 0.087199 0.034230 -0.408561 4 C -0.126863 0.086481 0.087199 6.086528 -0.150155 -0.199571 5 C 0.039965 -0.279108 0.034230 -0.150155 5.711999 0.422994 6 C -0.431270 0.255736 -0.408561 -0.199571 0.422994 6.338911 7 H -0.067746 0.023123 -0.005859 0.021521 -0.044116 0.420413 8 C 0.006904 0.036275 -0.078198 0.208365 -0.233511 0.063293 9 O 0.064128 -0.009774 0.017848 0.033362 -0.006667 -0.168922 10 H 0.003306 -0.001176 0.035904 0.071502 -0.164694 -0.040684 11 H -0.000746 0.021151 -0.010145 0.402093 -0.081545 -0.001654 12 H 0.021475 -0.058247 0.416360 -0.049745 0.014796 -0.010039 13 H -0.064578 0.422200 -0.061882 0.023860 -0.000083 0.015720 14 H 0.428907 -0.070289 0.021246 -0.005436 0.029796 -0.068884 7 8 9 10 11 12 1 C -0.067746 0.006904 0.064128 0.003306 -0.000746 0.021475 2 C 0.023123 0.036275 -0.009774 -0.001176 0.021151 -0.058247 3 C -0.005859 -0.078198 0.017848 0.035904 -0.010145 0.416360 4 C 0.021521 0.208365 0.033362 0.071502 0.402093 -0.049745 5 C -0.044116 -0.233511 -0.006667 -0.164694 -0.081545 0.014796 6 C 0.420413 0.063293 -0.168922 -0.040684 -0.001654 -0.010039 7 H 0.524353 -0.006737 0.005476 0.000191 -0.000279 0.000072 8 C -0.006737 5.115003 0.414091 0.430115 -0.001299 0.001844 9 O 0.005476 0.414091 8.123641 -0.053770 0.000333 0.000004 10 H 0.000191 0.430115 -0.053770 0.602269 0.006129 0.000022 11 H -0.000279 -0.001299 0.000333 0.006129 0.570184 -0.004789 12 H 0.000072 0.001844 0.000004 0.000022 -0.004789 0.575137 13 H -0.000298 0.000775 0.000001 -0.000002 -0.000337 -0.004544 14 H -0.004334 0.001331 0.000077 0.000020 0.000080 -0.000334 13 14 1 C -0.064578 0.428907 2 C 0.422200 -0.070289 3 C -0.061882 0.021246 4 C 0.023860 -0.005436 5 C -0.000083 0.029796 6 C 0.015720 -0.068884 7 H -0.000298 -0.004334 8 C 0.000775 0.001331 9 O 0.000001 0.000077 10 H -0.000002 0.000020 11 H -0.000337 0.000080 12 H -0.004544 -0.000334 13 H 0.573609 -0.004538 14 H -0.004538 0.571579 Mulliken charges: 1 1 C -0.123329 2 C -0.059831 3 C -0.113004 4 C -0.489142 5 C 0.706099 6 C -0.187484 7 H 0.134218 8 C 0.041750 9 O -0.419829 10 H 0.110867 11 H 0.100822 12 H 0.097989 13 H 0.100096 14 H 0.100778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022551 2 C 0.040265 3 C -0.015015 4 C -0.388320 5 C 0.706099 6 C -0.053265 8 C 0.152617 9 O -0.419829 Electronic spatial extent (au): = 972.3242 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1274 Y= -2.9039 Z= -0.0000 Tot= 3.5998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6859 YY= -49.6988 ZZ= -50.2496 XY= -6.7054 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8589 YY= -2.1540 ZZ= -2.7049 XY= -6.7054 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3771 YYY= -33.1748 ZZZ= -0.0000 XYY= -18.6599 XXY= -4.8746 XXZ= -0.0000 XZZ= 1.9642 YZZ= 7.7810 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.8417 YYYY= -930.1850 ZZZZ= -58.5029 XXXY= -53.0579 XXXZ= -0.0000 YYYX= -101.6602 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -205.4636 XXZZ= -76.7826 YYZZ= -166.6362 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -16.3024 N-N= 3.140255663068D+02 E-N=-1.432346103091D+03 KE= 3.434818865006D+02 Symmetry A' KE= 3.334294226676D+02 Symmetry A" KE= 1.005246383293D+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 0.024228391 -0.000000000 0.009393767 2 6 0.021766379 -0.000000000 -0.010486855 3 6 0.001001266 -0.000000000 -0.022599457 4 6 -0.022592952 0.000000000 -0.008096522 5 6 0.011413087 -0.000000000 0.001312782 6 6 -0.008966373 0.000000000 0.020873985 7 1 0.002560822 0.000000000 0.005688277 8 6 -0.044456468 -0.000000000 -0.075886019 9 8 0.006549958 0.000000000 0.081112220 10 1 0.002954501 0.000000000 0.005873537 11 1 -0.003510674 0.000000000 -0.002157981 12 1 0.000093575 -0.000000000 -0.005042254 13 1 0.004326054 -0.000000000 -0.002232251 14 1 0.004632434 -0.000000000 0.002246772 ------------------------------------------------------------------- Cartesian Forces: Max 0.081112220 RMS 0.020428017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081112173 RMS 0.014414874 Search for a local minimum. Step number 1 out of a maximum of 73 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 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-2.51442437D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05240941 RMS(Int)= 0.00062356 Iteration 2 RMS(Cart)= 0.00074314 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000684 ClnCor: largest displacement from symmetrization is 3.17D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02562 0.00000 -0.05805 -0.05803 2.63388 R2 2.69191 -0.03236 0.00000 -0.07309 -0.07308 2.61883 R3 2.05980 -0.00514 0.00000 -0.01376 -0.01376 2.04604 R4 2.69191 -0.02867 0.00000 -0.06489 -0.06488 2.62704 R5 2.05980 -0.00486 0.00000 -0.01303 -0.01303 2.04677 R6 2.69191 -0.03054 0.00000 -0.06888 -0.06889 2.62303 R7 2.05980 -0.00504 0.00000 -0.01351 -0.01351 2.04629 R8 2.69191 -0.02500 0.00000 -0.05620 -0.05621 2.63571 R9 2.05980 -0.00412 0.00000 -0.01104 -0.01104 2.04877 R10 2.69191 -0.02611 0.00000 -0.05877 -0.05878 2.63314 R11 2.91018 -0.03582 0.00000 -0.11542 -0.11542 2.79476 R12 2.05980 -0.00569 0.00000 -0.01524 -0.01524 2.04456 R13 2.40940 -0.08111 0.00000 -0.10513 -0.10513 2.30428 R14 2.05980 0.00550 0.00000 0.01472 0.01472 2.07452 A1 2.09440 0.00075 0.00000 0.00262 0.00264 2.09703 A2 2.09440 0.00001 0.00000 0.00075 0.00074 2.09514 A3 2.09440 -0.00075 0.00000 -0.00337 -0.00338 2.09102 A4 2.09440 0.00142 0.00000 0.00517 0.00519 2.09959 A5 2.09440 -0.00047 0.00000 -0.00131 -0.00132 2.09308 A6 2.09440 -0.00095 0.00000 -0.00387 -0.00388 2.09052 A7 2.09440 -0.00133 0.00000 -0.00555 -0.00554 2.08885 A8 2.09440 0.00076 0.00000 0.00329 0.00329 2.09769 A9 2.09440 0.00057 0.00000 0.00225 0.00225 2.09664 A10 2.09440 -0.00009 0.00000 0.00024 0.00022 2.09462 A11 2.09440 0.00016 0.00000 0.00051 0.00052 2.09491 A12 2.09440 -0.00007 0.00000 -0.00075 -0.00074 2.09365 A13 2.09440 0.00105 0.00000 0.00454 0.00452 2.09892 A14 2.09440 -0.00069 0.00000 -0.00287 -0.00286 2.09153 A15 2.09440 -0.00036 0.00000 -0.00167 -0.00166 2.09274 A16 2.09440 -0.00180 0.00000 -0.00703 -0.00704 2.08736 A17 2.09440 0.00354 0.00000 0.01776 0.01776 2.11216 A18 2.09440 -0.00174 0.00000 -0.01073 -0.01073 2.08367 A19 2.09440 0.01300 0.00000 0.05303 0.05303 2.14742 A20 2.09440 -0.01022 0.00000 -0.04659 -0.04659 2.04780 A21 2.09440 -0.00278 0.00000 -0.00644 -0.00644 2.08796 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081112 0.000450 NO RMS Force 0.014415 0.000300 NO Maximum Displacement 0.185244 0.001800 NO RMS Displacement 0.052687 0.001200 NO Predicted change in Energy=-1.326876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040744 0.000000 0.006871 2 6 0 0.050694 0.000000 1.400625 3 6 0 1.255965 0.000000 2.093366 4 6 0 2.452819 0.000000 1.390363 5 6 0 2.442691 -0.000000 -0.004355 6 6 0 1.234071 -0.000000 -0.697744 7 1 0 1.242711 -0.000000 -1.779645 8 6 0 3.720210 -0.000000 -0.749441 9 8 0 3.779483 -0.000000 -1.967370 10 1 0 4.646926 -0.000000 -0.160933 11 1 0 3.396038 0.000000 1.924910 12 1 0 1.261635 0.000000 3.176203 13 1 0 -0.884135 0.000000 1.947629 14 1 0 -0.900364 0.000000 -0.528478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393789 0.000000 3 C 2.414585 1.390168 0.000000 4 C 2.780676 2.402146 1.388046 0.000000 5 C 2.401974 2.774097 2.410135 1.394755 0.000000 6 C 1.385826 2.409052 2.791196 2.417755 1.393396 7 H 2.153223 3.396325 3.873034 3.393128 2.142804 8 C 3.756392 4.253014 3.762188 2.486975 1.478922 9 O 4.227978 5.024664 4.780975 3.610320 2.374961 10 H 4.609238 4.854257 4.071914 2.687123 2.209789 11 H 3.864825 3.386178 2.146694 1.084160 2.151960 12 H 3.396357 2.149198 1.082852 2.146658 3.392763 13 H 2.149870 1.083106 2.145056 3.383165 3.857203 14 H 1.082720 2.150802 3.394675 3.863391 3.383892 6 7 8 9 10 6 C 0.000000 7 H 1.081936 0.000000 8 C 2.486677 2.683155 0.000000 9 O 2.844481 2.543708 1.219370 0.000000 10 H 3.454815 3.769471 1.097791 2.003914 0.000000 11 H 3.398885 4.284921 2.693927 3.911121 2.432172 12 H 3.874045 4.955884 4.631984 5.726770 4.753596 13 H 3.388923 4.291393 5.336121 6.089051 5.919347 14 H 2.141136 2.481570 4.625855 4.896057 5.559453 11 12 13 14 11 H 0.000000 12 H 2.474149 0.000000 13 H 4.280234 2.472594 0.000000 14 H 4.947544 4.289394 2.476160 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.716461 -1.719133 0.000000 2 6 0 -0.614902 -2.131591 0.000000 3 6 0 -1.640016 -1.192598 0.000000 4 6 0 -1.332336 0.160917 0.000000 5 6 0 -0.000000 0.573499 -0.000000 6 6 0 1.026746 -0.368490 -0.000000 7 1 0 2.055262 -0.032723 -0.000000 8 6 0 0.323369 2.016635 -0.000000 9 8 0 1.466201 2.441839 -0.000000 10 1 0 -0.518075 2.721700 -0.000000 11 1 0 -2.127346 0.898048 0.000000 12 1 0 -2.673756 -1.515010 0.000000 13 1 0 -0.853229 -3.188151 0.000000 14 1 0 1.511597 -2.454008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2614441 1.5808732 1.2156227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0095683923 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.23D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262124/Gau-1140840.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994225 -0.000000 0.000000 0.107316 Ang= 12.32 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') 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') 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) = -345.677534221 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000466326 -0.000000000 -0.001188166 2 6 -0.000714100 0.000000000 0.000644814 3 6 -0.000046729 0.000000000 0.001398873 4 6 -0.000528914 0.000000000 0.000778255 5 6 0.007815697 -0.000000000 0.001214053 6 6 -0.005023095 0.000000000 0.000413115 7 1 0.001145978 -0.000000000 -0.000339019 8 6 -0.007276515 -0.000000000 -0.019599313 9 8 0.002353512 0.000000000 0.010851150 10 1 0.003201346 0.000000000 0.005737320 11 1 0.000799097 -0.000000000 -0.000390776 12 1 -0.000166917 0.000000000 0.000296916 13 1 -0.000445135 0.000000000 0.000075596 14 1 -0.000647898 0.000000000 0.000107183 ------------------------------------------------------------------- Cartesian Forces: Max 0.019599313 RMS 0.004082086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010724970 RMS 0.002110230 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-1.33D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0618D-01 Trust test= 1.03D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01297 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15748 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.21116 0.22000 0.22006 Eigenvalues --- 0.23505 0.24975 0.29120 0.34459 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34953 0.38283 Eigenvalues --- 0.38399 0.41714 0.41790 0.41790 0.47255 Eigenvalues --- 0.69675 RFO step: Lambda=-8.30515120D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.04224. Iteration 1 RMS(Cart)= 0.01576473 RMS(Int)= 0.00027984 Iteration 2 RMS(Cart)= 0.00027937 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 2.37D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 0.00129 -0.00245 0.00420 0.00174 2.63562 R2 2.61883 0.00100 -0.00309 0.00387 0.00078 2.61961 R3 2.04604 0.00051 -0.00058 0.00180 0.00122 2.04726 R4 2.62704 0.00135 -0.00274 0.00444 0.00170 2.62874 R5 2.04677 0.00042 -0.00055 0.00152 0.00097 2.04775 R6 2.62303 0.00182 -0.00291 0.00575 0.00284 2.62587 R7 2.04629 0.00030 -0.00057 0.00115 0.00058 2.04688 R8 2.63571 0.00151 -0.00237 0.00485 0.00248 2.63818 R9 2.04877 0.00050 -0.00047 0.00172 0.00126 2.05002 R10 2.63314 0.00413 -0.00248 0.01146 0.00898 2.64212 R11 2.79476 0.00003 -0.00488 0.00269 -0.00218 2.79258 R12 2.04456 0.00035 -0.00064 0.00135 0.00070 2.04527 R13 2.30428 -0.01072 -0.00444 -0.01344 -0.01788 2.28640 R14 2.07452 0.00578 0.00062 0.01696 0.01759 2.09211 A1 2.09703 -0.00017 0.00011 -0.00113 -0.00102 2.09601 A2 2.09514 -0.00033 0.00003 -0.00223 -0.00220 2.09294 A3 2.09102 0.00051 -0.00014 0.00336 0.00322 2.09424 A4 2.09959 0.00010 0.00022 -0.00017 0.00005 2.09964 A5 2.09308 -0.00022 -0.00006 -0.00103 -0.00108 2.09200 A6 2.09052 0.00011 -0.00016 0.00119 0.00103 2.09155 A7 2.08885 0.00009 -0.00023 0.00010 -0.00013 2.08872 A8 2.09769 -0.00022 0.00014 -0.00119 -0.00106 2.09663 A9 2.09664 0.00013 0.00010 0.00109 0.00119 2.09783 A10 2.09462 0.00089 0.00001 0.00408 0.00410 2.09872 A11 2.09491 0.00031 0.00002 0.00280 0.00282 2.09774 A12 2.09365 -0.00119 -0.00003 -0.00688 -0.00692 2.08673 A13 2.09892 -0.00185 0.00019 -0.00763 -0.00744 2.09148 A14 2.09153 -0.00080 -0.00012 -0.00332 -0.00345 2.08808 A15 2.09274 0.00265 -0.00007 0.01096 0.01088 2.10362 A16 2.08736 0.00095 -0.00030 0.00475 0.00445 2.09181 A17 2.11216 0.00070 0.00075 0.00474 0.00549 2.11765 A18 2.08367 -0.00164 -0.00045 -0.00949 -0.00995 2.07372 A19 2.14742 0.00659 0.00224 0.02969 0.03193 2.17936 A20 2.04780 -0.00654 -0.00197 -0.03522 -0.03719 2.01061 A21 2.08796 -0.00005 -0.00027 0.00553 0.00526 2.09322 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010725 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.076624 0.001800 NO RMS Displacement 0.015757 0.001200 NO Predicted change in Energy=-4.504271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032467 0.000000 0.009038 2 6 0 0.049786 0.000000 1.403642 3 6 0 1.259447 0.000000 2.090510 4 6 0 2.453804 0.000000 1.380328 5 6 0 2.441894 -0.000000 -0.015689 6 6 0 1.223142 0.000000 -0.700859 7 1 0 1.233128 -0.000000 -1.783121 8 6 0 3.720035 -0.000000 -0.757411 9 8 0 3.820030 -0.000000 -1.963181 10 1 0 4.630524 -0.000000 -0.127591 11 1 0 3.401949 -0.000000 1.907456 12 1 0 1.269644 0.000000 3.173623 13 1 0 -0.883181 0.000000 1.954829 14 1 0 -0.913181 0.000000 -0.519574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394711 0.000000 3 C 2.416196 1.391067 0.000000 4 C 2.782680 2.404131 1.389549 0.000000 5 C 2.409554 2.781489 2.415420 1.396067 0.000000 6 C 1.386240 2.409499 2.791605 2.417823 1.398148 7 H 2.157179 3.399375 3.873720 3.390790 2.141246 8 C 3.766378 4.259211 3.763662 2.484606 1.477767 9 O 4.270279 5.054724 4.794684 3.611873 2.385788 10 H 4.600087 4.829890 4.035360 2.648005 2.191489 11 H 3.867480 3.389812 2.150308 1.084825 2.149463 12 H 3.397823 2.149624 1.083161 2.148986 3.397923 13 H 2.150468 1.083621 2.146919 3.386077 3.865109 14 H 1.083365 2.150829 3.396005 3.866033 3.392703 6 7 8 9 10 6 C 0.000000 7 H 1.082308 0.000000 8 C 2.497534 2.690128 0.000000 9 O 2.887436 2.593162 1.209909 0.000000 10 H 3.455270 3.779297 1.107097 2.006562 0.000000 11 H 3.398604 4.280671 2.683784 3.893151 2.377144 12 H 3.874761 4.956878 4.632218 5.735087 4.711001 13 H 3.389583 4.295466 5.342831 6.121356 5.893846 14 H 2.144001 2.490621 4.639317 4.948464 5.557546 11 12 13 14 11 H 0.000000 12 H 2.479900 0.000000 13 H 4.285392 2.473886 0.000000 14 H 4.950841 4.290038 2.474585 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.746270 -1.718890 -0.000000 2 6 0 -0.580792 -2.147990 -0.000000 3 6 0 -1.618100 -1.221136 0.000000 4 6 0 -1.326672 0.137510 0.000000 5 6 0 0.000000 0.572187 0.000000 6 6 0 1.038604 -0.363825 -0.000000 7 1 0 2.060967 -0.008629 -0.000000 8 6 0 0.294550 2.020302 0.000000 9 8 0 1.405196 2.500245 -0.000000 10 1 0 -0.593128 2.681884 0.000000 11 1 0 -2.129069 0.867581 0.000000 12 1 0 -2.647717 -1.557478 0.000000 13 1 0 -0.805058 -3.208150 -0.000000 14 1 0 1.549274 -2.446120 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2759259 1.5671254 1.2082384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6212519985 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.25D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262124/Gau-1140840.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.000000 -0.000000 -0.009685 Ang= -1.11 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') 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') 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) = -345.678025374 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000038970 -0.000000000 -0.000950590 2 6 -0.000003160 0.000000000 0.000434436 3 6 0.000090963 0.000000000 0.000234549 4 6 0.000156901 0.000000000 0.000101294 5 6 0.000069947 0.000000000 0.000185802 6 6 -0.001024643 0.000000000 0.000644832 7 1 0.000146168 -0.000000000 -0.000409509 8 6 0.000084828 -0.000000000 -0.001483117 9 8 -0.000426219 -0.000000000 -0.000773660 10 1 0.000733121 0.000000000 0.002008289 11 1 0.000212514 0.000000000 -0.000047394 12 1 0.000039858 0.000000000 0.000027221 13 1 -0.000059989 -0.000000000 -0.000008270 14 1 -0.000059260 0.000000000 0.000036115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008289 RMS 0.000500052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746509 RMS 0.000391120 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.91D-04 DEPred=-4.50D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 8.4853D-01 1.7997D-01 Trust test= 1.09D+00 RLast= 6.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01293 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16041 0.21799 0.22004 0.22314 Eigenvalues --- 0.23593 0.24883 0.29263 0.33206 0.34813 Eigenvalues --- 0.34813 0.34813 0.34842 0.34890 0.38279 Eigenvalues --- 0.38555 0.41573 0.41790 0.41822 0.46085 Eigenvalues --- 0.74921 RFO step: Lambda=-3.39193435D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12887. Iteration 1 RMS(Cart)= 0.00432487 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 7.60D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00068 0.00022 0.00134 0.00157 2.63719 R2 2.61961 -0.00026 0.00010 -0.00116 -0.00106 2.61855 R3 2.04726 0.00003 0.00016 -0.00008 0.00008 2.04734 R4 2.62874 0.00033 0.00022 0.00039 0.00061 2.62934 R5 2.04775 0.00005 0.00013 -0.00001 0.00011 2.04786 R6 2.62587 0.00010 0.00037 -0.00038 -0.00001 2.62586 R7 2.04688 0.00003 0.00008 -0.00004 0.00003 2.04691 R8 2.63818 0.00007 0.00032 -0.00038 -0.00006 2.63813 R9 2.05002 0.00016 0.00016 0.00034 0.00050 2.05053 R10 2.64212 0.00063 0.00116 0.00049 0.00165 2.64377 R11 2.79258 0.00046 -0.00028 0.00142 0.00114 2.79371 R12 2.04527 0.00041 0.00009 0.00117 0.00126 2.04653 R13 2.28640 0.00073 -0.00230 0.00223 -0.00007 2.28633 R14 2.09211 0.00175 0.00227 0.00400 0.00627 2.09838 A1 2.09601 -0.00019 -0.00013 -0.00082 -0.00095 2.09506 A2 2.09294 0.00004 -0.00028 0.00025 -0.00003 2.09291 A3 2.09424 0.00016 0.00042 0.00056 0.00098 2.09522 A4 2.09964 0.00012 0.00001 0.00068 0.00069 2.10032 A5 2.09200 -0.00010 -0.00014 -0.00052 -0.00065 2.09134 A6 2.09155 -0.00002 0.00013 -0.00017 -0.00003 2.09152 A7 2.08872 -0.00005 -0.00002 -0.00028 -0.00029 2.08843 A8 2.09663 0.00007 -0.00014 0.00052 0.00038 2.09701 A9 2.09783 -0.00001 0.00015 -0.00024 -0.00009 2.09774 A10 2.09872 -0.00001 0.00053 -0.00050 0.00003 2.09874 A11 2.09774 0.00015 0.00036 0.00082 0.00118 2.09892 A12 2.08673 -0.00014 -0.00089 -0.00032 -0.00121 2.08552 A13 2.09148 0.00006 -0.00096 0.00093 -0.00003 2.09145 A14 2.08808 -0.00074 -0.00044 -0.00298 -0.00343 2.08466 A15 2.10362 0.00069 0.00140 0.00205 0.00346 2.10708 A16 2.09181 0.00009 0.00057 -0.00002 0.00055 2.09236 A17 2.11765 0.00010 0.00071 0.00037 0.00108 2.11873 A18 2.07372 -0.00019 -0.00128 -0.00035 -0.00163 2.07209 A19 2.17936 0.00012 0.00412 -0.00217 0.00195 2.18130 A20 2.01061 -0.00135 -0.00479 -0.00603 -0.01082 1.99979 A21 2.09322 0.00123 0.00068 0.00820 0.00887 2.10209 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.024942 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-2.320223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030579 -0.000000 0.008537 2 6 0 0.050480 0.000000 1.403936 3 6 0 1.261211 0.000000 2.089568 4 6 0 2.454536 0.000000 1.377663 5 6 0 2.440644 0.000000 -0.018306 6 6 0 1.220138 -0.000000 -0.702137 7 1 0 1.230331 -0.000000 -1.785064 8 6 0 3.720793 -0.000000 -0.757762 9 8 0 3.825551 -0.000000 -1.963090 10 1 0 4.625831 0.000000 -0.114392 11 1 0 3.404298 0.000000 1.902425 12 1 0 1.273073 0.000000 3.172682 13 1 0 -0.881884 0.000000 1.956262 14 1 0 -0.916092 -0.000000 -0.518323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.417673 1.391388 0.000000 4 C 2.783895 2.404200 1.389544 0.000000 5 C 2.410215 2.781305 2.415407 1.396037 0.000000 6 C 1.385679 2.409075 2.792007 2.418534 1.399022 7 H 2.157872 3.400261 3.874755 3.391389 2.141564 8 C 3.768937 4.259594 3.762556 2.482628 1.478369 9 O 4.276578 5.058461 4.795818 3.611137 2.387499 10 H 4.596896 4.820701 4.022201 2.634530 2.187298 11 H 3.868952 3.390662 2.151242 1.085091 2.148914 12 H 3.399353 2.150162 1.083179 2.148942 3.397885 13 H 2.150866 1.083682 2.147238 3.386219 3.864986 14 H 1.083406 2.151590 3.397314 3.867285 3.393774 6 7 8 9 10 6 C 0.000000 7 H 1.082975 0.000000 8 C 2.501274 2.694021 0.000000 9 O 2.894509 2.601319 1.209872 0.000000 10 H 3.456037 3.784252 1.110414 2.014480 0.000000 11 H 3.399161 4.280620 2.678948 3.888400 2.357900 12 H 3.875181 4.957931 4.630305 5.735093 4.695300 13 H 3.389039 4.296391 5.343273 6.125461 5.884092 14 H 2.144124 2.492342 4.643063 4.956868 5.556624 11 12 13 14 11 H 0.000000 12 H 2.481063 0.000000 13 H 4.286520 2.474574 0.000000 14 H 4.952352 4.291382 2.474821 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.753958 -1.718105 0.000000 2 6 0 -0.572903 -2.150513 0.000000 3 6 0 -1.613217 -1.226550 0.000000 4 6 0 -1.325455 0.132871 0.000000 5 6 0 -0.000000 0.571149 -0.000000 6 6 0 1.041773 -0.362646 -0.000000 7 1 0 2.063218 -0.002807 -0.000000 8 6 0 0.285756 2.021638 -0.000000 9 8 0 1.392445 2.510542 -0.000000 10 1 0 -0.615714 2.669998 -0.000000 11 1 0 -2.129153 0.861907 0.000000 12 1 0 -2.641972 -1.565579 0.000000 13 1 0 -0.794048 -3.211390 0.000000 14 1 0 1.558641 -2.443538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2722474 1.5658356 1.2072788 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5264899858 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.26D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262124/Gau-1140840.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002151 Ang= -0.25 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') 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') 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) = -345.678048137 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003795 -0.000000000 -0.000130914 2 6 0.000074034 0.000000000 0.000181434 3 6 -0.000204067 0.000000000 0.000045140 4 6 0.000189798 -0.000000000 -0.000055230 5 6 -0.000370624 -0.000000000 -0.000114380 6 6 0.000068575 0.000000000 0.000043139 7 1 0.000005804 -0.000000000 -0.000005925 8 6 0.000237246 -0.000000000 -0.000045034 9 8 0.000015485 0.000000000 0.000122403 10 1 0.000019100 -0.000000000 -0.000081217 11 1 -0.000001122 -0.000000000 -0.000011810 12 1 -0.000023130 0.000000000 0.000007831 13 1 -0.000009989 0.000000000 -0.000000659 14 1 -0.000004907 0.000000000 0.000045221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370624 RMS 0.000094967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237325 RMS 0.000056292 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.28D-05 DEPred=-2.32D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0421D-02 Trust test= 9.81D-01 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01293 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13868 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16171 0.21633 0.22019 0.22219 Eigenvalues --- 0.23562 0.24413 0.29026 0.33384 0.34813 Eigenvalues --- 0.34813 0.34814 0.34835 0.34888 0.38296 Eigenvalues --- 0.38524 0.41511 0.41793 0.42197 0.46871 Eigenvalues --- 0.73543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.42600473D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98998 0.01002 Iteration 1 RMS(Cart)= 0.00038341 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.67D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00012 -0.00002 0.00031 0.00029 2.63748 R2 2.61855 0.00005 0.00001 0.00006 0.00007 2.61863 R3 2.04734 -0.00002 -0.00000 -0.00005 -0.00005 2.04729 R4 2.62934 -0.00011 -0.00001 -0.00026 -0.00027 2.62908 R5 2.04786 0.00001 -0.00000 0.00002 0.00002 2.04788 R6 2.62586 0.00017 0.00000 0.00039 0.00039 2.62625 R7 2.04691 0.00001 -0.00000 0.00002 0.00002 2.04693 R8 2.63813 0.00004 0.00000 0.00009 0.00009 2.63822 R9 2.05053 -0.00001 -0.00001 -0.00001 -0.00002 2.05051 R10 2.64377 -0.00007 -0.00002 -0.00016 -0.00018 2.64359 R11 2.79371 0.00024 -0.00001 0.00082 0.00081 2.79452 R12 2.04653 0.00001 -0.00001 0.00004 0.00003 2.04655 R13 2.28633 -0.00012 0.00000 -0.00016 -0.00016 2.28616 R14 2.09838 -0.00003 -0.00006 0.00003 -0.00003 2.09835 A1 2.09506 0.00003 0.00001 0.00010 0.00011 2.09517 A2 2.09291 -0.00006 0.00000 -0.00031 -0.00031 2.09259 A3 2.09522 0.00003 -0.00001 0.00021 0.00020 2.09542 A4 2.10032 -0.00001 -0.00001 -0.00001 -0.00002 2.10031 A5 2.09134 -0.00000 0.00001 -0.00005 -0.00004 2.09130 A6 2.09152 0.00001 0.00000 0.00006 0.00006 2.09157 A7 2.08843 -0.00002 0.00000 -0.00010 -0.00010 2.08833 A8 2.09701 -0.00001 -0.00000 -0.00010 -0.00010 2.09691 A9 2.09774 0.00004 0.00000 0.00020 0.00020 2.09794 A10 2.09874 0.00001 -0.00000 0.00004 0.00004 2.09878 A11 2.09892 0.00001 -0.00001 0.00005 0.00004 2.09896 A12 2.08552 -0.00001 0.00001 -0.00010 -0.00009 2.08544 A13 2.09145 0.00001 0.00000 0.00005 0.00005 2.09150 A14 2.08466 -0.00015 0.00003 -0.00065 -0.00062 2.08404 A15 2.10708 0.00014 -0.00003 0.00060 0.00057 2.10765 A16 2.09236 -0.00002 -0.00001 -0.00008 -0.00009 2.09227 A17 2.11873 0.00002 -0.00001 0.00011 0.00010 2.11883 A18 2.07209 0.00000 0.00002 -0.00003 -0.00001 2.07208 A19 2.18130 -0.00001 -0.00002 -0.00003 -0.00005 2.18125 A20 1.99979 0.00009 0.00011 0.00031 0.00042 2.00021 A21 2.10209 -0.00007 -0.00009 -0.00028 -0.00037 2.10172 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001825 0.001800 NO RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-3.213008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030421 0.000000 0.008596 2 6 0 0.050414 0.000000 1.404147 3 6 0 1.261079 0.000000 2.089610 4 6 0 2.454453 0.000000 1.377384 5 6 0 2.440370 -0.000000 -0.018629 6 6 0 1.219887 -0.000000 -0.702308 7 1 0 1.229997 -0.000000 -1.785251 8 6 0 3.721245 -0.000000 -0.757682 9 8 0 3.826517 -0.000000 -1.962878 10 1 0 4.626231 -0.000000 -0.114264 11 1 0 3.404324 0.000000 1.901930 12 1 0 1.272919 0.000000 3.172733 13 1 0 -0.881944 0.000000 1.956503 14 1 0 -0.916426 -0.000000 -0.517891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.417672 1.391247 0.000000 4 C 2.783795 2.404188 1.389751 0.000000 5 C 2.410103 2.781399 2.415657 1.396084 0.000000 6 C 1.385718 2.409319 2.792221 2.418527 1.398927 7 H 2.157978 3.400540 3.874985 3.391393 2.141484 8 C 3.769531 4.260106 3.762909 2.482592 1.478796 9 O 4.277505 5.059230 4.796261 3.611081 2.387783 10 H 4.597452 4.821169 4.022599 2.634697 2.187952 11 H 3.868842 3.390648 2.151446 1.085082 2.148896 12 H 3.399348 2.149981 1.083188 2.149256 3.398196 13 H 2.150989 1.083693 2.147154 3.386286 3.865090 14 H 1.083378 2.151514 3.397144 3.867156 3.393721 6 7 8 9 10 6 C 0.000000 7 H 1.082990 0.000000 8 C 2.501971 2.694849 0.000000 9 O 2.895437 2.602588 1.209785 0.000000 10 H 3.456729 3.785049 1.110399 2.014178 0.000000 11 H 3.399091 4.280537 2.678428 3.887800 2.357562 12 H 3.875404 4.958170 4.630600 5.735448 4.695642 13 H 3.389243 4.296629 5.343796 6.126268 5.884562 14 H 2.144258 2.492656 4.643866 4.958174 5.557333 11 12 13 14 11 H 0.000000 12 H 2.481496 0.000000 13 H 4.286616 2.474400 0.000000 14 H 4.952213 4.291147 2.474635 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.755210 -1.717803 -0.000000 2 6 0 -0.571512 -2.151129 -0.000000 3 6 0 -1.612312 -1.227926 -0.000000 4 6 0 -1.325243 0.131853 -0.000000 5 6 0 0.000000 0.570921 0.000000 6 6 0 1.042294 -0.362149 0.000000 7 1 0 2.063521 -0.001647 0.000000 8 6 0 0.284092 2.022172 0.000000 9 8 0 1.390138 2.512318 0.000000 10 1 0 -0.617873 2.669817 0.000000 11 1 0 -2.129298 0.860482 -0.000000 12 1 0 -2.640823 -1.567721 -0.000000 13 1 0 -0.791922 -3.212171 -0.000000 14 1 0 1.560120 -2.442941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726622 1.5653939 1.2070380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5077077872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.26D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262124/Gau-1140840.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000398 Ang= -0.05 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') 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') 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) = -345.678048436 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015672 -0.000000000 -0.000034720 2 6 0.000021723 0.000000000 0.000027168 3 6 -0.000024316 0.000000000 0.000001484 4 6 0.000052656 -0.000000000 -0.000015797 5 6 -0.000070037 0.000000000 -0.000009933 6 6 0.000017416 -0.000000000 0.000009873 7 1 -0.000009299 0.000000000 -0.000000780 8 6 0.000045847 0.000000000 0.000030235 9 8 -0.000011941 0.000000000 0.000009859 10 1 -0.000026504 -0.000000000 -0.000017512 11 1 -0.000004168 0.000000000 -0.000001542 12 1 0.000004573 -0.000000000 0.000000773 13 1 -0.000005143 -0.000000000 -0.000009498 14 1 -0.000006480 0.000000000 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070037 RMS 0.000019725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043098 RMS 0.000010582 Search for a local minimum. Step number 5 out of a maximum of 73 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= -2.99D-07 DEPred=-3.21D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01293 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13855 0.15384 0.16000 0.16002 Eigenvalues --- 0.16008 0.16363 0.20846 0.21869 0.22101 Eigenvalues --- 0.22565 0.24109 0.30355 0.33486 0.34798 Eigenvalues --- 0.34813 0.34830 0.34837 0.34890 0.38024 Eigenvalues --- 0.38430 0.41035 0.41812 0.42341 0.48293 Eigenvalues --- 0.73728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.47510482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13809 -0.13474 -0.00335 Iteration 1 RMS(Cart)= 0.00009300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.00002 0.00005 0.00001 0.00006 2.63754 R2 2.61863 -0.00002 0.00001 -0.00005 -0.00004 2.61858 R3 2.04729 0.00000 -0.00001 0.00001 0.00000 2.04729 R4 2.62908 -0.00001 -0.00003 0.00001 -0.00003 2.62905 R5 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R6 2.62625 0.00001 0.00005 -0.00000 0.00005 2.62630 R7 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R8 2.63822 -0.00001 0.00001 -0.00004 -0.00003 2.63819 R9 2.05051 -0.00000 -0.00000 -0.00001 -0.00001 2.05049 R10 2.64359 -0.00002 -0.00002 -0.00003 -0.00005 2.64353 R11 2.79452 -0.00000 0.00012 -0.00010 0.00002 2.79454 R12 2.04655 0.00000 0.00001 -0.00000 0.00001 2.04656 R13 2.28616 -0.00001 -0.00002 -0.00000 -0.00002 2.28614 R14 2.09835 -0.00003 0.00002 -0.00011 -0.00009 2.09826 A1 2.09517 -0.00000 0.00001 -0.00002 -0.00000 2.09517 A2 2.09259 -0.00001 -0.00004 -0.00004 -0.00009 2.09251 A3 2.09542 0.00001 0.00003 0.00006 0.00009 2.09551 A4 2.10031 0.00001 -0.00000 0.00004 0.00004 2.10035 A5 2.09130 -0.00002 -0.00001 -0.00010 -0.00011 2.09120 A6 2.09157 0.00001 0.00001 0.00006 0.00007 2.09164 A7 2.08833 -0.00001 -0.00001 -0.00002 -0.00003 2.08830 A8 2.09691 0.00001 -0.00001 0.00004 0.00003 2.09695 A9 2.09794 0.00000 0.00003 -0.00003 0.00000 2.09794 A10 2.09878 -0.00001 0.00001 -0.00007 -0.00006 2.09872 A11 2.09896 0.00001 0.00001 0.00001 0.00002 2.09899 A12 2.08544 0.00001 -0.00002 0.00005 0.00004 2.08548 A13 2.09150 0.00003 0.00001 0.00011 0.00012 2.09162 A14 2.08404 -0.00004 -0.00010 -0.00012 -0.00021 2.08382 A15 2.10765 0.00002 0.00009 0.00000 0.00009 2.10774 A16 2.09227 -0.00001 -0.00001 -0.00005 -0.00006 2.09221 A17 2.11883 -0.00000 0.00002 -0.00004 -0.00002 2.11881 A18 2.07208 0.00001 -0.00001 0.00009 0.00008 2.07216 A19 2.18125 -0.00001 -0.00000 -0.00006 -0.00006 2.18120 A20 2.00021 0.00000 0.00002 -0.00000 0.00002 2.00023 A21 2.10172 0.00001 -0.00002 0.00006 0.00004 2.10176 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.517542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3857 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3898 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3989 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2098 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0446 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8967 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0587 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3388 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8229 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6526 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1443 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2515 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2617 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4868 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8343 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.4065 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7592 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8784 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4002 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7214 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.9766 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6038 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.4197 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030421 0.000000 0.008596 2 6 0 0.050414 0.000000 1.404147 3 6 0 1.261079 0.000000 2.089610 4 6 0 2.454453 0.000000 1.377384 5 6 0 2.440370 -0.000000 -0.018629 6 6 0 1.219887 -0.000000 -0.702308 7 1 0 1.229997 -0.000000 -1.785251 8 6 0 3.721245 -0.000000 -0.757682 9 8 0 3.826517 -0.000000 -1.962878 10 1 0 4.626231 -0.000000 -0.114264 11 1 0 3.404324 0.000000 1.901930 12 1 0 1.272919 0.000000 3.172733 13 1 0 -0.881944 0.000000 1.956503 14 1 0 -0.916426 0.000000 -0.517891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.417672 1.391247 0.000000 4 C 2.783795 2.404188 1.389751 0.000000 5 C 2.410103 2.781399 2.415657 1.396084 0.000000 6 C 1.385718 2.409319 2.792221 2.418527 1.398927 7 H 2.157978 3.400540 3.874985 3.391393 2.141484 8 C 3.769531 4.260106 3.762909 2.482592 1.478796 9 O 4.277505 5.059230 4.796261 3.611081 2.387783 10 H 4.597452 4.821169 4.022599 2.634697 2.187952 11 H 3.868842 3.390648 2.151446 1.085082 2.148896 12 H 3.399348 2.149981 1.083188 2.149256 3.398196 13 H 2.150989 1.083693 2.147154 3.386286 3.865090 14 H 1.083378 2.151514 3.397144 3.867156 3.393721 6 7 8 9 10 6 C 0.000000 7 H 1.082990 0.000000 8 C 2.501971 2.694849 0.000000 9 O 2.895437 2.602588 1.209785 0.000000 10 H 3.456729 3.785049 1.110399 2.014178 0.000000 11 H 3.399091 4.280537 2.678428 3.887800 2.357562 12 H 3.875404 4.958170 4.630600 5.735448 4.695642 13 H 3.389243 4.296629 5.343796 6.126268 5.884562 14 H 2.144258 2.492656 4.643866 4.958174 5.557333 11 12 13 14 11 H 0.000000 12 H 2.481496 0.000000 13 H 4.286616 2.474400 0.000000 14 H 4.952213 4.291147 2.474635 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.755210 -1.717803 -0.000000 2 6 0 -0.571512 -2.151129 -0.000000 3 6 0 -1.612312 -1.227926 0.000000 4 6 0 -1.325243 0.131853 0.000000 5 6 0 0.000000 0.570921 0.000000 6 6 0 1.042294 -0.362149 -0.000000 7 1 0 2.063521 -0.001647 -0.000000 8 6 0 0.284092 2.022172 0.000000 9 8 0 1.390138 2.512318 0.000000 10 1 0 -0.617873 2.669817 0.000000 11 1 0 -2.129298 0.860482 0.000000 12 1 0 -2.640823 -1.567721 0.000000 13 1 0 -0.791922 -3.212171 -0.000000 14 1 0 1.560120 -2.442941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726622 1.5653939 1.2070380 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12589 -10.26502 -10.20017 -10.19881 -10.19716 Alpha occ. eigenvalues -- -10.19508 -10.19450 -10.19374 -1.05555 -0.88266 Alpha occ. eigenvalues -- -0.78460 -0.77154 -0.66458 -0.63083 -0.58610 Alpha occ. eigenvalues -- -0.53639 -0.49667 -0.47521 -0.45377 -0.44547 Alpha occ. eigenvalues -- -0.43987 -0.41971 -0.38099 -0.37839 -0.36657 Alpha occ. eigenvalues -- -0.28020 -0.27719 -0.26893 Alpha virt. eigenvalues -- -0.07915 -0.03402 -0.00350 0.01185 0.01377 Alpha virt. eigenvalues -- 0.02278 0.03652 0.04143 0.04841 0.05490 Alpha virt. eigenvalues -- 0.07147 0.07451 0.07579 0.08269 0.10330 Alpha virt. eigenvalues -- 0.11900 0.12671 0.13053 0.13097 0.13567 Alpha virt. eigenvalues -- 0.13785 0.14990 0.15311 0.16032 0.17720 Alpha virt. eigenvalues -- 0.18009 0.18847 0.18915 0.19565 0.20276 Alpha virt. eigenvalues -- 0.20863 0.22054 0.22345 0.22691 0.23067 Alpha virt. eigenvalues -- 0.25038 0.25951 0.26480 0.27108 0.28041 Alpha virt. eigenvalues -- 0.29424 0.30269 0.30670 0.32219 0.33067 Alpha virt. eigenvalues -- 0.34711 0.39207 0.41864 0.44240 0.44981 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50280 0.50621 0.51130 Alpha virt. eigenvalues -- 0.51566 0.51769 0.52108 0.52595 0.55615 Alpha virt. eigenvalues -- 0.57588 0.58480 0.60381 0.60964 0.62601 Alpha virt. eigenvalues -- 0.62658 0.63088 0.64190 0.66372 0.66968 Alpha virt. eigenvalues -- 0.68259 0.69148 0.71382 0.71943 0.74643 Alpha virt. eigenvalues -- 0.75815 0.76455 0.76603 0.78533 0.79205 Alpha virt. eigenvalues -- 0.79907 0.80893 0.82078 0.82504 0.82727 Alpha virt. eigenvalues -- 0.86976 0.89971 0.90849 0.94401 0.99896 Alpha virt. eigenvalues -- 1.02170 1.02359 1.05073 1.07501 1.11500 Alpha virt. eigenvalues -- 1.12537 1.14071 1.16537 1.17162 1.20798 Alpha virt. eigenvalues -- 1.22194 1.24117 1.25342 1.26030 1.29984 Alpha virt. eigenvalues -- 1.30632 1.31472 1.31552 1.32601 1.36544 Alpha virt. eigenvalues -- 1.43627 1.44834 1.47460 1.48982 1.52833 Alpha virt. eigenvalues -- 1.52970 1.54946 1.58718 1.60325 1.62125 Alpha virt. eigenvalues -- 1.65109 1.66490 1.71552 1.74621 1.76444 Alpha virt. eigenvalues -- 1.78367 1.85562 1.90390 1.92968 1.95891 Alpha virt. eigenvalues -- 2.05743 2.06230 2.12384 2.16034 2.21588 Alpha virt. eigenvalues -- 2.31271 2.31652 2.35106 2.47834 2.52523 Alpha virt. eigenvalues -- 2.58400 2.61998 2.64103 2.65568 2.68372 Alpha virt. eigenvalues -- 2.71625 2.71700 2.72562 2.74176 2.75407 Alpha virt. eigenvalues -- 2.81955 2.82352 2.83008 2.86313 2.87120 Alpha virt. eigenvalues -- 2.89480 2.96198 3.06454 3.06545 3.09271 Alpha virt. eigenvalues -- 3.10338 3.11251 3.13155 3.14919 3.24722 Alpha virt. eigenvalues -- 3.26027 3.26909 3.27450 3.28684 3.30716 Alpha virt. eigenvalues -- 3.31197 3.35214 3.37420 3.40670 3.42274 Alpha virt. eigenvalues -- 3.44652 3.45228 3.46701 3.53106 3.54828 Alpha virt. eigenvalues -- 3.55896 3.56710 3.57372 3.60318 3.60498 Alpha virt. eigenvalues -- 3.61067 3.67149 3.70935 3.72949 3.74941 Alpha virt. eigenvalues -- 3.75335 3.82385 3.85293 3.88998 3.89545 Alpha virt. eigenvalues -- 3.91736 3.93480 3.95668 4.01898 4.05837 Alpha virt. eigenvalues -- 4.10249 4.18304 4.51806 4.56083 4.64918 Alpha virt. eigenvalues -- 4.80389 4.89502 5.03521 5.23058 5.28672 Alpha virt. eigenvalues -- 6.04064 6.78828 6.85463 7.00952 7.21335 Alpha virt. eigenvalues -- 7.24566 23.66182 23.94113 23.99101 24.03922 Alpha virt. eigenvalues -- 24.09950 24.12551 24.16227 49.98841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838269 0.111606 0.479022 -0.258597 0.160588 -0.592837 2 C 0.111606 5.111864 0.263160 0.130334 -0.326379 0.380981 3 C 0.479022 0.263160 5.736293 -0.010483 -0.038533 -0.664736 4 C -0.258597 0.130334 -0.010483 6.104206 -0.167571 -0.097007 5 C 0.160588 -0.326379 -0.038533 -0.167571 5.786457 0.389976 6 C -0.592837 0.380981 -0.664736 -0.097007 0.389976 6.626718 7 H -0.077474 0.024697 -0.006330 0.029760 -0.042317 0.424252 8 C -0.003822 0.039092 -0.083850 0.259200 -0.274543 0.037696 9 O 0.058146 -0.015467 0.028223 0.020399 0.043992 -0.200993 10 H 0.003211 -0.001990 0.066653 0.106847 -0.215662 -0.073696 11 H -0.000938 0.023510 -0.006903 0.404170 -0.089132 -0.000153 12 H 0.025179 -0.064902 0.430710 -0.057325 0.016035 -0.012410 13 H -0.072891 0.434115 -0.069748 0.028979 -0.002536 0.018448 14 H 0.444854 -0.080016 0.025561 -0.007086 0.033746 -0.080267 7 8 9 10 11 12 1 C -0.077474 -0.003822 0.058146 0.003211 -0.000938 0.025179 2 C 0.024697 0.039092 -0.015467 -0.001990 0.023510 -0.064902 3 C -0.006330 -0.083850 0.028223 0.066653 -0.006903 0.430710 4 C 0.029760 0.259200 0.020399 0.106847 0.404170 -0.057325 5 C -0.042317 -0.274543 0.043992 -0.215662 -0.089132 0.016035 6 C 0.424252 0.037696 -0.200993 -0.073696 -0.000153 -0.012410 7 H 0.534790 -0.011501 0.006732 0.000315 -0.000334 0.000090 8 C -0.011501 5.165109 0.393490 0.438716 -0.001994 0.001564 9 O 0.006732 0.393490 8.133165 -0.065326 0.000353 -0.000004 10 H 0.000315 0.438716 -0.065326 0.651133 0.009257 0.000034 11 H -0.000334 -0.001994 0.000353 0.009257 0.574452 -0.005646 12 H 0.000090 0.001564 -0.000004 0.000034 -0.005646 0.581434 13 H -0.000337 0.000805 0.000002 -0.000003 -0.000385 -0.005590 14 H -0.005269 0.001382 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444854 2 C 0.434115 -0.080016 3 C -0.069748 0.025561 4 C 0.028979 -0.007086 5 C -0.002536 0.033746 6 C 0.018448 -0.080267 7 H -0.000337 -0.005269 8 C 0.000805 0.001382 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000385 0.000097 12 H -0.005590 -0.000373 13 H 0.581804 -0.005495 14 H -0.005495 0.579763 Mulliken charges: 1 1 C -0.114316 2 C -0.030607 3 C -0.149038 4 C -0.485826 5 C 0.725879 6 C -0.155971 7 H 0.122927 8 C 0.038656 9 O -0.402822 10 H 0.080479 11 H 0.093646 12 H 0.091203 13 H 0.092830 14 H 0.092960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021356 2 C 0.062223 3 C -0.057835 4 C -0.392181 5 C 0.725879 6 C -0.033044 8 C 0.119134 9 O -0.402822 Electronic spatial extent (au): = 935.0897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3551 Y= -2.6442 Z= -0.0000 Tot= 3.5409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0839 YY= -47.9169 ZZ= -49.4612 XY= -6.5216 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4034 YY= -0.4296 ZZ= -1.9739 XY= -6.5216 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2427 YYY= -23.7659 ZZZ= 0.0000 XYY= -17.8121 XXY= -10.6777 XXZ= 0.0000 XZZ= 3.3030 YZZ= 7.1030 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3219 YYYY= -813.2448 ZZZZ= -56.4671 XXXY= -98.9854 XXXZ= -0.0000 YYYX= -132.9483 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -212.2732 XXZZ= -81.6060 YYZZ= -149.5907 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -29.2703 N-N= 3.215077077872D+02 E-N=-1.447894997263D+03 KE= 3.442733528911D+02 Symmetry A' KE= 3.341216580753D+02 Symmetry A" KE= 1.015169481581D+01 B after Tr= -0.002743 -0.000000 0.008759 Rot= 0.999999 -0.000000 -0.001515 -0.000000 Ang= -0.17 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 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39569435 B2=1.39124729 B3=1.38975074 B4=1.39608379 B5=1.38571756 B6=1.0829901 B7=1.47879642 B8=1.20978508 B9=1.11039866 B10=1.08508193 B11=1.08318846 B12=1.08369279 B13=1.08337774 A1=120.33875088 A2=119.65256586 A3=120.25148022 A4=120.04455073 A5=121.40023931 A6=120.75920146 A7=124.97655367 A8=114.60379585 A9=119.48677477 A10=120.20317645 A11=119.82293779 A12=119.89671295 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O1\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H6O\\0,1\C,0.0304210357,0., 0.0085958267\C,0.0504142908,0.,1.4041469709\C,1.2610794456,0.,2.089609 5183\C,2.4544534165,0.,1.3773836496\C,2.4403701911,0.,-0.0186291064\C, 1.2198869289,0.,-0.7023078485\H,1.2299973468,0.,-1.7852507558\C,3.7212 449821,0.,-0.7576816186\O,3.8265168128,0.,-1.9628777818\H,4.6262307707 ,0.,-0.1142642582\H,3.4043237468,0.,1.9019302681\H,1.2729194299,0.,3.1 727332656\H,-0.8819443823,0.,1.9565031732\H,-0.9164256468,0.,-0.517891 3031\\Version=ES64L-G16RevC.01\State=1-A'\HF=-345.6780484\RMSD=3.921e- 09\RMSF=1.973e-05\Dipole=-0.6839158,0.,1.2136842\Quadrupole=2.8747507, -1.4675355,-1.4072152,0.,4.4760311,0.\PG=CS [SG(C7H6O1)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 17 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 21:15:14 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-1704971/262124/Gau-1140840.chk" ----- C7H6O ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0304210357,0.,0.0085958267 C,0,0.0504142908,0.,1.4041469709 C,0,1.2610794456,0.,2.0896095183 C,0,2.4544534165,0.,1.3773836496 C,0,2.4403701911,0.,-0.0186291064 C,0,1.2198869289,0.,-0.7023078485 H,0,1.2299973468,0.,-1.7852507558 C,0,3.7212449821,0.,-0.7576816186 O,0,3.8265168128,0.,-1.9628777818 H,0,4.6262307707,0.,-0.1142642582 H,0,3.4043237468,0.,1.9019302681 H,0,1.2729194299,0.,3.1727332656 H,0,-0.8819443823,0.,1.9565031732 H,0,-0.9164256468,0.,-0.5178913031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3857 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3898 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3989 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4788 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2098 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0446 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8967 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0587 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3388 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.8229 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.8383 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6526 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1443 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2515 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2617 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.4868 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8343 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.4065 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.7592 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8784 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.4002 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7214 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.9766 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.6038 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.4197 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 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) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 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 0.030421 0.000000 0.008596 2 6 0 0.050414 0.000000 1.404147 3 6 0 1.261079 0.000000 2.089610 4 6 0 2.454453 0.000000 1.377384 5 6 0 2.440370 -0.000000 -0.018629 6 6 0 1.219887 -0.000000 -0.702308 7 1 0 1.229997 -0.000000 -1.785251 8 6 0 3.721245 -0.000000 -0.757682 9 8 0 3.826517 -0.000000 -1.962878 10 1 0 4.626231 -0.000000 -0.114264 11 1 0 3.404324 0.000000 1.901930 12 1 0 1.272919 0.000000 3.172733 13 1 0 -0.881944 0.000000 1.956503 14 1 0 -0.916426 0.000000 -0.517891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.417672 1.391247 0.000000 4 C 2.783795 2.404188 1.389751 0.000000 5 C 2.410103 2.781399 2.415657 1.396084 0.000000 6 C 1.385718 2.409319 2.792221 2.418527 1.398927 7 H 2.157978 3.400540 3.874985 3.391393 2.141484 8 C 3.769531 4.260106 3.762909 2.482592 1.478796 9 O 4.277505 5.059230 4.796261 3.611081 2.387783 10 H 4.597452 4.821169 4.022599 2.634697 2.187952 11 H 3.868842 3.390648 2.151446 1.085082 2.148896 12 H 3.399348 2.149981 1.083188 2.149256 3.398196 13 H 2.150989 1.083693 2.147154 3.386286 3.865090 14 H 1.083378 2.151514 3.397144 3.867156 3.393721 6 7 8 9 10 6 C 0.000000 7 H 1.082990 0.000000 8 C 2.501971 2.694849 0.000000 9 O 2.895437 2.602588 1.209785 0.000000 10 H 3.456729 3.785049 1.110399 2.014178 0.000000 11 H 3.399091 4.280537 2.678428 3.887800 2.357562 12 H 3.875404 4.958170 4.630600 5.735448 4.695642 13 H 3.389243 4.296629 5.343796 6.126268 5.884562 14 H 2.144258 2.492656 4.643866 4.958174 5.557333 11 12 13 14 11 H 0.000000 12 H 2.481496 0.000000 13 H 4.286616 2.474400 0.000000 14 H 4.952213 4.291147 2.474635 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 0.755210 -1.717803 -0.000000 2 6 0 -0.571512 -2.151129 -0.000000 3 6 0 -1.612312 -1.227926 0.000000 4 6 0 -1.325243 0.131853 0.000000 5 6 0 0.000000 0.570921 0.000000 6 6 0 1.042294 -0.362149 -0.000000 7 1 0 2.063521 -0.001647 -0.000000 8 6 0 0.284092 2.022172 0.000000 9 8 0 1.390138 2.512318 0.000000 10 1 0 -0.617873 2.669817 0.000000 11 1 0 -2.129298 0.860482 0.000000 12 1 0 -2.640823 -1.567721 0.000000 13 1 0 -0.791922 -3.212171 -0.000000 14 1 0 1.560120 -2.442941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726622 1.5653939 1.2070380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5077077872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.26D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262124/Gau-1140840.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') 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') 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) = -345.678048436 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 252 NOA= 28 NOB= 28 NVA= 224 NVB= 224 **** Warning!!: The largest alpha MO coefficient is 0.17026077D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=772496649. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.39D-14 2.22D-09 XBig12= 1.49D+02 7.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.39D-14 2.22D-09 XBig12= 3.28D+01 1.02D+00. 42 vectors produced by pass 2 Test12= 1.39D-14 2.22D-09 XBig12= 3.61D-01 8.87D-02. 42 vectors produced by pass 3 Test12= 1.39D-14 2.22D-09 XBig12= 1.41D-03 6.57D-03. 42 vectors produced by pass 4 Test12= 1.39D-14 2.22D-09 XBig12= 4.02D-06 2.24D-04. 37 vectors produced by pass 5 Test12= 1.39D-14 2.22D-09 XBig12= 6.29D-09 9.76D-06. 15 vectors produced by pass 6 Test12= 1.39D-14 2.22D-09 XBig12= 7.54D-12 4.12D-07. 3 vectors produced by pass 7 Test12= 1.39D-14 2.22D-09 XBig12= 9.70D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.16D-15 Solved reduced A of dimension 265 with 45 vectors. Isotropic polarizability for W= 0.000000 84.77 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12589 -10.26502 -10.20017 -10.19881 -10.19716 Alpha occ. eigenvalues -- -10.19508 -10.19450 -10.19374 -1.05555 -0.88266 Alpha occ. eigenvalues -- -0.78460 -0.77154 -0.66458 -0.63083 -0.58610 Alpha occ. eigenvalues -- -0.53639 -0.49667 -0.47521 -0.45377 -0.44547 Alpha occ. eigenvalues -- -0.43987 -0.41971 -0.38099 -0.37839 -0.36657 Alpha occ. eigenvalues -- -0.28020 -0.27719 -0.26893 Alpha virt. eigenvalues -- -0.07915 -0.03402 -0.00350 0.01185 0.01377 Alpha virt. eigenvalues -- 0.02278 0.03652 0.04143 0.04841 0.05490 Alpha virt. eigenvalues -- 0.07147 0.07451 0.07579 0.08269 0.10330 Alpha virt. eigenvalues -- 0.11900 0.12671 0.13053 0.13097 0.13567 Alpha virt. eigenvalues -- 0.13785 0.14990 0.15311 0.16032 0.17720 Alpha virt. eigenvalues -- 0.18009 0.18847 0.18915 0.19565 0.20276 Alpha virt. eigenvalues -- 0.20863 0.22054 0.22345 0.22691 0.23067 Alpha virt. eigenvalues -- 0.25038 0.25951 0.26480 0.27108 0.28041 Alpha virt. eigenvalues -- 0.29424 0.30269 0.30670 0.32219 0.33067 Alpha virt. eigenvalues -- 0.34711 0.39207 0.41864 0.44240 0.44981 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50280 0.50621 0.51130 Alpha virt. eigenvalues -- 0.51566 0.51769 0.52108 0.52595 0.55615 Alpha virt. eigenvalues -- 0.57588 0.58480 0.60381 0.60964 0.62601 Alpha virt. eigenvalues -- 0.62658 0.63088 0.64190 0.66372 0.66968 Alpha virt. eigenvalues -- 0.68259 0.69148 0.71382 0.71943 0.74643 Alpha virt. eigenvalues -- 0.75815 0.76455 0.76603 0.78533 0.79205 Alpha virt. eigenvalues -- 0.79907 0.80893 0.82078 0.82504 0.82727 Alpha virt. eigenvalues -- 0.86976 0.89971 0.90849 0.94401 0.99896 Alpha virt. eigenvalues -- 1.02170 1.02359 1.05073 1.07501 1.11500 Alpha virt. eigenvalues -- 1.12537 1.14071 1.16537 1.17162 1.20798 Alpha virt. eigenvalues -- 1.22194 1.24117 1.25342 1.26030 1.29984 Alpha virt. eigenvalues -- 1.30632 1.31472 1.31552 1.32601 1.36544 Alpha virt. eigenvalues -- 1.43627 1.44834 1.47460 1.48982 1.52833 Alpha virt. eigenvalues -- 1.52970 1.54946 1.58718 1.60325 1.62125 Alpha virt. eigenvalues -- 1.65109 1.66490 1.71552 1.74621 1.76444 Alpha virt. eigenvalues -- 1.78367 1.85562 1.90390 1.92968 1.95891 Alpha virt. eigenvalues -- 2.05743 2.06230 2.12384 2.16034 2.21588 Alpha virt. eigenvalues -- 2.31271 2.31652 2.35106 2.47834 2.52523 Alpha virt. eigenvalues -- 2.58400 2.61998 2.64103 2.65568 2.68372 Alpha virt. eigenvalues -- 2.71625 2.71700 2.72562 2.74176 2.75407 Alpha virt. eigenvalues -- 2.81955 2.82352 2.83008 2.86313 2.87120 Alpha virt. eigenvalues -- 2.89480 2.96198 3.06454 3.06545 3.09271 Alpha virt. eigenvalues -- 3.10338 3.11251 3.13155 3.14919 3.24721 Alpha virt. eigenvalues -- 3.26027 3.26909 3.27450 3.28684 3.30716 Alpha virt. eigenvalues -- 3.31197 3.35214 3.37420 3.40670 3.42274 Alpha virt. eigenvalues -- 3.44652 3.45228 3.46701 3.53106 3.54828 Alpha virt. eigenvalues -- 3.55896 3.56710 3.57372 3.60318 3.60498 Alpha virt. eigenvalues -- 3.61067 3.67149 3.70935 3.72949 3.74941 Alpha virt. eigenvalues -- 3.75335 3.82385 3.85293 3.88998 3.89545 Alpha virt. eigenvalues -- 3.91736 3.93480 3.95668 4.01898 4.05837 Alpha virt. eigenvalues -- 4.10249 4.18304 4.51806 4.56083 4.64918 Alpha virt. eigenvalues -- 4.80389 4.89502 5.03521 5.23058 5.28672 Alpha virt. eigenvalues -- 6.04064 6.78828 6.85463 7.00952 7.21335 Alpha virt. eigenvalues -- 7.24566 23.66182 23.94113 23.99101 24.03922 Alpha virt. eigenvalues -- 24.09950 24.12551 24.16227 49.98841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838269 0.111606 0.479022 -0.258597 0.160588 -0.592837 2 C 0.111606 5.111864 0.263160 0.130334 -0.326379 0.380981 3 C 0.479022 0.263160 5.736294 -0.010483 -0.038533 -0.664736 4 C -0.258597 0.130334 -0.010483 6.104206 -0.167571 -0.097007 5 C 0.160588 -0.326379 -0.038533 -0.167571 5.786457 0.389976 6 C -0.592837 0.380981 -0.664736 -0.097007 0.389976 6.626717 7 H -0.077474 0.024697 -0.006330 0.029760 -0.042317 0.424252 8 C -0.003822 0.039092 -0.083850 0.259200 -0.274543 0.037696 9 O 0.058146 -0.015467 0.028223 0.020399 0.043992 -0.200993 10 H 0.003211 -0.001990 0.066653 0.106847 -0.215662 -0.073696 11 H -0.000938 0.023510 -0.006903 0.404170 -0.089132 -0.000153 12 H 0.025179 -0.064902 0.430710 -0.057325 0.016035 -0.012410 13 H -0.072891 0.434115 -0.069748 0.028979 -0.002536 0.018448 14 H 0.444854 -0.080016 0.025561 -0.007086 0.033746 -0.080267 7 8 9 10 11 12 1 C -0.077474 -0.003822 0.058146 0.003211 -0.000938 0.025179 2 C 0.024697 0.039092 -0.015467 -0.001990 0.023510 -0.064902 3 C -0.006330 -0.083850 0.028223 0.066653 -0.006903 0.430710 4 C 0.029760 0.259200 0.020399 0.106847 0.404170 -0.057325 5 C -0.042317 -0.274543 0.043992 -0.215662 -0.089132 0.016035 6 C 0.424252 0.037696 -0.200993 -0.073696 -0.000153 -0.012410 7 H 0.534790 -0.011501 0.006732 0.000315 -0.000334 0.000090 8 C -0.011501 5.165109 0.393490 0.438716 -0.001994 0.001564 9 O 0.006732 0.393490 8.133165 -0.065326 0.000353 -0.000004 10 H 0.000315 0.438716 -0.065326 0.651133 0.009257 0.000034 11 H -0.000334 -0.001994 0.000353 0.009257 0.574452 -0.005646 12 H 0.000090 0.001564 -0.000004 0.000034 -0.005646 0.581434 13 H -0.000337 0.000805 0.000002 -0.000003 -0.000385 -0.005590 14 H -0.005269 0.001382 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444854 2 C 0.434115 -0.080016 3 C -0.069748 0.025561 4 C 0.028979 -0.007086 5 C -0.002536 0.033746 6 C 0.018448 -0.080267 7 H -0.000337 -0.005269 8 C 0.000805 0.001382 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000385 0.000097 12 H -0.005590 -0.000373 13 H 0.581804 -0.005495 14 H -0.005495 0.579763 Mulliken charges: 1 1 C -0.114316 2 C -0.030607 3 C -0.149039 4 C -0.485826 5 C 0.725879 6 C -0.155971 7 H 0.122927 8 C 0.038656 9 O -0.402822 10 H 0.080479 11 H 0.093646 12 H 0.091203 13 H 0.092830 14 H 0.092960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021356 2 C 0.062223 3 C -0.057835 4 C -0.392180 5 C 0.725879 6 C -0.033044 8 C 0.119135 9 O -0.402822 APT charges: 1 1 C -0.076622 2 C 0.027650 3 C -0.076976 4 C 0.028257 5 C -0.308037 6 C 0.012130 7 H 0.073230 8 C 0.965420 9 O -0.737490 10 H -0.064139 11 H 0.044694 12 H 0.036698 13 H 0.039441 14 H 0.035743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040878 2 C 0.067091 3 C -0.040278 4 C 0.072951 5 C -0.308037 6 C 0.085360 8 C 0.901280 9 O -0.737490 Electronic spatial extent (au): = 935.0897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3551 Y= -2.6442 Z= 0.0000 Tot= 3.5409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0839 YY= -47.9169 ZZ= -49.4612 XY= -6.5216 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4034 YY= -0.4296 ZZ= -1.9739 XY= -6.5216 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2427 YYY= -23.7659 ZZZ= 0.0000 XYY= -17.8121 XXY= -10.6777 XXZ= 0.0000 XZZ= 3.3030 YZZ= 7.1030 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3218 YYYY= -813.2447 ZZZZ= -56.4671 XXXY= -98.9854 XXXZ= 0.0000 YYYX= -132.9483 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -212.2732 XXZZ= -81.6060 YYZZ= -149.5907 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -29.2703 N-N= 3.215077077872D+02 E-N=-1.447895001768D+03 KE= 3.442733541968D+02 Symmetry A' KE= 3.341216590462D+02 Symmetry A" KE= 1.015169515061D+01 Exact polarizability: 94.289 8.523 112.357 -0.000 0.000 47.666 Approx polarizability: 161.940 15.698 176.735 -0.000 0.000 73.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1513 -0.0010 -0.0007 -0.0006 3.3274 6.5004 Low frequencies --- 115.6085 219.8242 233.5223 Diagonal vibrational polarizability: 2.0569076 10.9790026 18.6745086 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 -- 115.6084 219.8242 233.5223 Red. masses -- 4.9610 5.6817 2.4190 Frc consts -- 0.0391 0.1618 0.0777 IR Inten -- 4.9247 7.8998 7.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.08 -0.18 0.00 -0.00 -0.00 0.04 2 6 0.00 -0.00 0.18 -0.13 -0.04 -0.00 -0.00 -0.00 0.14 3 6 -0.00 0.00 0.15 -0.01 0.09 -0.00 0.00 0.00 -0.05 4 6 0.00 -0.00 -0.10 0.18 0.04 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 -0.23 0.22 -0.08 0.00 0.00 -0.00 -0.11 6 6 -0.00 -0.00 -0.23 0.12 -0.21 0.00 0.00 -0.00 -0.14 7 1 -0.00 -0.00 -0.33 0.18 -0.37 0.00 0.00 -0.00 -0.17 8 6 0.00 -0.00 -0.17 -0.02 -0.02 -0.00 -0.00 0.00 0.23 9 8 -0.00 0.00 0.35 -0.19 0.35 0.00 -0.00 0.00 -0.05 10 1 0.00 -0.00 -0.56 -0.22 -0.29 -0.00 -0.00 -0.00 0.83 11 1 -0.00 -0.00 -0.12 0.27 0.14 0.00 0.00 0.00 -0.15 12 1 0.00 -0.00 0.31 -0.06 0.23 -0.00 -0.00 0.00 -0.05 13 1 -0.00 0.00 0.37 -0.25 -0.01 -0.00 -0.00 -0.00 0.34 14 1 -0.00 -0.00 -0.05 -0.17 -0.29 0.00 -0.00 -0.00 0.15 4 5 6 A" A' A" Frequencies -- 416.5161 442.3276 462.1595 Red. masses -- 2.8559 6.9594 2.9122 Frc consts -- 0.2919 0.8023 0.3665 IR Inten -- 0.1007 0.3430 6.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 -0.11 -0.08 0.00 0.00 0.00 -0.11 2 6 0.00 0.00 -0.04 -0.02 -0.28 0.00 0.00 0.00 0.20 3 6 -0.00 0.00 -0.18 0.02 -0.23 -0.00 0.00 0.00 -0.16 4 6 -0.00 0.00 0.22 -0.06 -0.15 0.00 0.00 0.00 -0.02 5 6 -0.00 -0.00 -0.03 -0.08 0.13 0.00 0.00 -0.00 0.30 6 6 -0.00 0.00 -0.19 -0.21 -0.02 -0.00 0.00 -0.00 -0.08 7 1 -0.00 0.00 -0.43 -0.18 -0.11 -0.00 0.00 0.00 -0.38 8 6 0.00 -0.00 -0.04 0.20 0.27 -0.00 -0.00 -0.00 -0.01 9 8 0.00 -0.00 0.02 0.21 0.30 -0.00 -0.00 -0.00 -0.01 10 1 0.00 -0.00 -0.08 0.25 0.33 -0.00 -0.00 -0.00 -0.40 11 1 -0.00 -0.00 0.51 -0.23 -0.33 -0.00 -0.00 0.00 -0.24 12 1 0.00 -0.00 -0.39 0.01 -0.19 -0.00 0.00 0.00 -0.43 13 1 -0.00 0.00 -0.09 0.03 -0.29 0.00 -0.00 0.00 0.39 14 1 -0.00 -0.00 0.47 0.02 0.07 -0.00 -0.00 -0.00 -0.36 7 8 9 A' A' A" Frequencies -- 632.7341 662.8894 700.2737 Red. masses -- 6.4384 6.4644 2.0772 Frc consts -- 1.5187 1.6736 0.6002 IR Inten -- 0.3312 24.5024 29.7067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.30 0.00 -0.14 -0.03 0.00 -0.00 0.00 -0.16 2 6 -0.15 0.01 -0.00 -0.07 -0.24 -0.00 -0.00 -0.00 0.09 3 6 -0.27 -0.20 -0.00 0.24 0.05 0.00 0.00 -0.00 -0.16 4 6 0.18 -0.28 0.00 0.29 0.04 0.00 0.00 -0.00 0.11 5 6 0.15 -0.01 0.00 0.09 0.23 0.00 0.00 0.00 -0.12 6 6 0.25 0.19 -0.00 -0.07 0.01 -0.00 -0.00 0.00 0.10 7 1 0.31 0.02 -0.00 0.03 -0.28 -0.00 0.00 -0.00 0.50 8 6 -0.00 0.02 -0.00 -0.24 0.24 -0.00 -0.00 0.00 -0.02 9 8 0.02 -0.02 0.00 -0.07 -0.24 0.00 -0.00 -0.00 0.00 10 1 0.00 0.02 -0.00 -0.13 0.38 -0.00 -0.00 0.00 0.04 11 1 0.28 -0.16 -0.00 0.18 -0.09 -0.00 0.00 -0.00 0.53 12 1 -0.33 -0.01 0.00 0.14 0.37 0.00 -0.00 0.00 0.10 13 1 0.25 -0.08 -0.00 -0.18 -0.21 -0.00 -0.00 -0.00 0.59 14 1 -0.30 0.18 0.00 -0.02 0.10 0.00 -0.00 0.00 0.08 10 11 12 A" A' A" Frequencies -- 759.2270 838.6338 862.0171 Red. masses -- 1.4990 4.6477 1.2478 Frc consts -- 0.5091 1.9259 0.5463 IR Inten -- 49.2090 32.7236 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.18 -0.19 0.00 -0.00 0.00 -0.08 2 6 0.00 0.00 -0.11 0.00 0.13 -0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.00 -0.00 -0.18 -0.05 -0.00 0.00 -0.00 0.07 4 6 -0.00 0.00 -0.09 -0.09 -0.04 0.00 0.00 0.00 0.08 5 6 -0.00 -0.00 0.13 -0.01 0.02 -0.00 -0.00 -0.00 0.01 6 6 0.00 -0.00 -0.09 0.20 -0.12 0.00 -0.00 0.00 -0.07 7 1 0.00 -0.00 0.14 0.21 -0.12 -0.00 -0.00 0.00 0.45 8 6 -0.00 0.00 0.03 -0.14 0.34 -0.00 0.00 -0.00 -0.00 9 8 0.00 0.00 -0.01 0.04 -0.06 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.22 0.02 0.56 0.00 0.00 -0.00 0.01 11 1 -0.00 0.00 0.20 -0.05 0.01 -0.00 0.00 0.00 -0.51 12 1 -0.00 0.00 0.59 -0.13 -0.23 -0.00 0.00 -0.00 -0.47 13 1 0.00 0.00 0.45 -0.06 0.14 0.00 -0.00 0.00 0.06 14 1 0.00 -0.00 0.54 -0.04 -0.44 0.00 -0.00 0.00 0.54 13 14 15 A" A" A" Frequencies -- 939.6772 990.3998 1006.9909 Red. masses -- 1.3382 1.3759 1.3342 Frc consts -- 0.6962 0.7951 0.7971 IR Inten -- 1.3533 0.0173 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.00 0.00 -0.10 2 6 0.00 -0.00 0.10 0.00 0.00 0.05 -0.00 -0.00 0.10 3 6 -0.00 -0.00 0.03 0.00 -0.00 -0.11 0.00 0.00 -0.06 4 6 -0.00 0.00 -0.10 0.00 0.00 0.08 -0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 6 6 0.00 0.00 -0.08 -0.00 -0.00 -0.09 0.00 0.00 0.06 7 1 0.00 0.00 0.47 -0.00 -0.00 0.49 0.00 -0.00 -0.37 8 6 -0.00 0.00 0.06 0.00 0.00 0.01 0.00 -0.00 -0.05 9 8 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 10 1 0.00 0.00 -0.28 -0.00 -0.00 -0.06 0.00 0.00 0.21 11 1 -0.00 -0.00 0.58 0.00 0.00 -0.46 -0.00 -0.00 -0.07 12 1 -0.00 -0.00 -0.21 0.00 0.00 0.59 0.00 -0.00 0.34 13 1 -0.00 -0.00 -0.54 0.00 -0.00 -0.28 -0.00 -0.00 -0.56 14 1 -0.00 -0.00 0.04 0.00 0.00 -0.31 -0.00 -0.00 0.60 16 17 18 A' A" A' Frequencies -- 1019.5822 1030.8832 1043.2561 Red. masses -- 6.1809 1.7952 2.1619 Frc consts -- 3.7857 1.1240 1.3863 IR Inten -- 0.8847 1.2647 3.3728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.00 0.00 0.03 -0.18 0.06 0.00 2 6 0.09 0.41 0.00 -0.00 -0.00 -0.00 0.03 0.10 -0.00 3 6 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.18 -0.01 0.00 4 6 0.28 -0.27 -0.00 -0.00 0.00 -0.05 -0.11 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.00 -0.01 -0.00 6 6 -0.36 -0.13 -0.00 0.00 0.00 -0.06 0.09 -0.05 0.00 7 1 -0.36 -0.17 0.00 0.00 -0.00 0.33 0.22 -0.44 0.00 8 6 -0.00 0.03 -0.00 -0.00 -0.00 -0.22 -0.01 0.01 0.00 9 8 0.01 0.00 0.00 -0.00 0.00 0.05 0.00 0.00 -0.00 10 1 -0.02 0.02 0.00 0.00 0.00 0.86 0.01 0.03 -0.00 11 1 0.28 -0.29 0.00 -0.00 0.00 0.22 -0.34 -0.27 -0.00 12 1 0.04 -0.07 0.00 0.00 -0.00 -0.06 0.31 -0.37 -0.00 13 1 0.10 0.42 -0.00 -0.00 -0.00 0.03 0.05 0.11 0.00 14 1 -0.08 -0.06 0.00 -0.00 -0.00 -0.16 -0.43 -0.20 -0.00 19 20 21 A' A' A' Frequencies -- 1100.5868 1185.1897 1189.0766 Red. masses -- 1.5622 1.1511 1.2466 Frc consts -- 1.1149 0.9527 1.0385 IR Inten -- 4.4445 4.7348 28.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.05 -0.04 -0.00 0.04 -0.00 0.00 2 6 -0.08 0.02 -0.00 0.07 -0.02 0.00 0.02 0.00 -0.00 3 6 0.09 0.06 -0.00 -0.01 0.04 0.00 -0.05 0.05 0.00 4 6 0.02 -0.11 0.00 -0.00 0.01 0.00 -0.04 -0.04 0.00 5 6 -0.05 -0.03 -0.00 -0.00 -0.03 0.00 0.03 0.09 -0.00 6 6 0.06 0.09 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 7 1 -0.09 0.54 0.00 -0.10 0.27 0.00 0.15 -0.43 0.00 8 6 0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.04 -0.00 9 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 10 1 0.03 0.02 0.00 0.01 0.03 0.00 -0.04 -0.11 0.00 11 1 -0.23 -0.40 -0.00 -0.00 0.01 0.00 -0.43 -0.47 -0.00 12 1 0.02 0.29 0.00 -0.11 0.34 -0.00 -0.20 0.49 -0.00 13 1 -0.50 0.10 -0.00 0.67 -0.14 -0.00 0.15 -0.02 0.00 14 1 -0.14 -0.25 -0.00 -0.38 -0.40 0.00 0.18 0.15 -0.00 22 23 24 A' A' A' Frequencies -- 1222.2663 1333.8188 1353.3419 Red. masses -- 2.6001 3.0765 1.8175 Frc consts -- 2.2886 3.2248 1.9613 IR Inten -- 54.2485 16.9518 6.3849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.00 -0.13 -0.10 -0.00 -0.03 -0.06 0.00 2 6 0.00 0.02 -0.00 0.11 -0.03 0.00 0.13 -0.03 -0.00 3 6 -0.07 -0.08 -0.00 -0.07 0.16 0.00 -0.01 0.07 -0.00 4 6 0.02 0.05 0.00 -0.10 -0.07 -0.00 -0.07 -0.12 0.00 5 6 0.10 0.29 0.00 0.27 -0.10 -0.00 -0.02 0.02 0.00 6 6 -0.02 0.09 0.00 -0.05 0.08 -0.00 -0.02 0.16 0.00 7 1 -0.05 0.18 0.00 -0.15 0.36 -0.00 0.22 -0.54 0.00 8 6 0.03 -0.11 0.00 -0.03 0.10 -0.00 0.01 -0.03 0.00 9 8 -0.02 -0.02 -0.00 0.02 -0.03 0.00 -0.01 0.00 -0.00 10 1 -0.15 -0.37 0.00 -0.24 -0.18 0.00 0.08 0.07 0.00 11 1 -0.12 -0.09 -0.00 -0.23 -0.21 0.00 0.41 0.41 -0.00 12 1 0.08 -0.57 0.00 0.12 -0.41 -0.00 -0.05 0.18 0.00 13 1 -0.05 0.02 0.00 -0.05 0.01 -0.00 -0.36 0.07 0.00 14 1 -0.29 -0.47 -0.00 0.33 0.43 0.00 -0.16 -0.21 -0.00 25 26 27 A' A' A' Frequencies -- 1421.1205 1489.4595 1525.4373 Red. masses -- 1.2555 2.1046 2.1706 Frc consts -- 1.4939 2.7509 2.9759 IR Inten -- 4.7108 12.7946 0.7504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.01 -0.12 0.00 -0.13 -0.09 0.00 2 6 -0.01 0.00 -0.00 -0.13 0.02 0.00 0.03 0.10 0.00 3 6 -0.02 0.04 -0.00 0.03 0.14 0.00 0.08 -0.12 0.00 4 6 0.02 -0.00 -0.00 0.04 -0.09 0.00 -0.10 -0.05 0.00 5 6 0.02 0.02 0.00 -0.16 0.04 -0.00 0.01 0.14 -0.00 6 6 0.01 0.01 0.00 0.07 0.06 -0.00 0.09 -0.09 -0.00 7 1 0.00 0.04 0.00 0.15 -0.13 -0.00 -0.07 0.43 -0.00 8 6 0.03 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 9 8 -0.08 0.01 -0.00 0.04 0.01 0.00 -0.00 0.00 0.00 10 1 0.62 0.70 0.00 -0.20 -0.26 -0.00 0.01 -0.02 -0.00 11 1 -0.06 -0.11 -0.00 0.19 0.05 0.00 0.27 0.37 0.00 12 1 0.06 -0.19 0.00 0.22 -0.38 -0.00 -0.11 0.46 -0.00 13 1 0.13 -0.03 0.00 0.61 -0.14 -0.00 0.02 0.12 -0.00 14 1 0.12 0.11 -0.00 0.30 0.20 0.00 0.31 0.41 0.00 28 29 30 A' A' A' Frequencies -- 1620.5534 1637.5102 1762.7514 Red. masses -- 5.3241 5.2588 10.0062 Frc consts -- 8.2381 8.3082 18.3190 IR Inten -- 13.1752 33.3918 289.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 -0.00 -0.14 -0.25 0.00 -0.01 0.02 -0.00 2 6 0.33 -0.10 -0.00 0.07 0.12 0.00 0.02 -0.02 -0.00 3 6 -0.19 0.14 -0.00 -0.02 -0.25 0.00 -0.01 0.05 0.00 4 6 0.20 0.04 -0.00 0.17 0.26 0.00 0.00 -0.06 -0.00 5 6 -0.28 0.08 0.00 -0.10 -0.18 -0.00 -0.11 0.02 0.00 6 6 0.15 -0.18 0.00 0.01 0.28 -0.00 0.05 -0.05 0.00 7 1 -0.01 0.31 0.00 0.22 -0.31 -0.00 0.02 0.09 0.00 8 6 -0.04 -0.05 0.00 0.03 0.04 -0.00 0.63 0.32 -0.00 9 8 0.05 0.03 -0.00 -0.01 -0.01 0.00 -0.43 -0.19 -0.00 10 1 -0.09 -0.11 0.00 -0.06 -0.07 -0.00 -0.06 -0.49 0.00 11 1 -0.09 -0.29 -0.00 -0.34 -0.29 0.00 0.05 0.01 -0.00 12 1 -0.07 -0.29 0.00 -0.19 0.24 -0.00 0.02 -0.05 0.00 13 1 -0.52 0.07 0.00 -0.02 0.16 -0.00 -0.02 -0.01 0.00 14 1 -0.06 0.18 -0.00 0.30 0.22 0.00 0.01 0.05 0.00 31 32 33 A' A' A' Frequencies -- 2882.8949 3156.5071 3166.3133 Red. masses -- 1.0829 1.0875 1.0874 Frc consts -- 5.3026 6.3842 6.4233 IR Inten -- 111.1398 3.7695 1.0856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.06 -0.00 3 6 0.00 0.00 0.00 0.03 0.01 0.00 0.02 0.01 0.00 4 6 0.00 -0.00 -0.00 -0.06 0.05 -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 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.01 -0.00 0.00 -0.04 -0.01 -0.00 -0.17 -0.06 -0.00 8 6 -0.06 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.79 -0.60 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.01 0.01 0.00 0.67 -0.60 0.00 -0.25 0.22 0.00 12 1 -0.00 0.00 -0.00 -0.35 -0.11 -0.00 -0.22 -0.07 -0.00 13 1 0.00 0.00 0.00 0.04 0.20 0.00 0.14 0.68 0.00 14 1 0.00 -0.00 -0.00 0.09 -0.08 -0.00 0.42 -0.38 0.00 34 35 36 A' A' A' Frequencies -- 3177.3992 3187.0130 3193.5638 Red. masses -- 1.0906 1.0946 1.0954 Frc consts -- 6.4870 6.5505 6.5822 IR Inten -- 11.7464 11.0767 7.3453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.01 -0.00 -0.00 -0.03 0.03 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.01 0.03 -0.00 3 6 -0.05 -0.02 -0.00 -0.06 -0.02 -0.00 0.02 0.01 0.00 4 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 0.01 -0.00 -0.04 -0.01 0.00 -0.07 -0.02 0.00 7 1 -0.33 -0.11 -0.00 0.42 0.14 -0.00 0.76 0.26 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.15 -0.14 -0.00 0.14 -0.13 0.00 -0.03 0.03 0.00 12 1 0.52 0.18 0.00 0.64 0.21 0.00 -0.20 -0.06 -0.00 13 1 -0.07 -0.33 -0.00 0.11 0.52 -0.00 -0.06 -0.27 0.00 14 1 0.48 -0.43 0.00 -0.09 0.08 0.00 0.35 -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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 106.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.282729 1152.899072 1495.181801 X 0.371915 0.928267 0.000000 Y 0.928267 -0.371915 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25305 0.07513 0.05793 Rotational constants (GHZ): 5.27266 1.56539 1.20704 Zero-point vibrational energy 286992.1 (Joules/Mol) 68.59275 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.33 316.28 335.99 599.27 636.41 (Kelvin) 664.94 910.36 953.75 1007.54 1092.36 1206.61 1240.25 1351.99 1424.96 1448.84 1466.95 1483.21 1501.01 1583.50 1705.22 1710.82 1758.57 1919.07 1947.16 2044.68 2143.00 2194.76 2331.61 2356.01 2536.21 4147.84 4541.51 4555.62 4571.57 4585.40 4594.83 Zero-point correction= 0.109310 (Hartree/Particle) Thermal correction to Energy= 0.115647 Thermal correction to Enthalpy= 0.116591 Thermal correction to Gibbs Free Energy= 0.078717 Sum of electronic and zero-point Energies= -345.568739 Sum of electronic and thermal Energies= -345.562402 Sum of electronic and thermal Enthalpies= -345.561457 Sum of electronic and thermal Free Energies= -345.599332 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.570 23.963 79.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.869 Vibrational 70.792 18.002 11.951 Vibration 1 0.608 1.936 3.172 Vibration 2 0.647 1.811 1.961 Vibration 3 0.654 1.790 1.852 Vibration 4 0.780 1.434 0.904 Vibration 5 0.802 1.378 0.819 Vibration 6 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.620755D-36 -36.207080 -83.369882 Total V=0 0.117966D+15 14.071757 32.401419 Vib (Bot) 0.525980D-49 -49.279031 -113.469161 Vib (Bot) 1 0.176943D+01 0.247834 0.570660 Vib (Bot) 2 0.899892D+00 -0.045810 -0.105480 Vib (Bot) 3 0.842115D+00 -0.074628 -0.171838 Vib (Bot) 4 0.422686D+00 -0.373982 -0.861126 Vib (Bot) 5 0.390096D+00 -0.408829 -0.941363 Vib (Bot) 6 0.367370D+00 -0.434896 -1.001385 Vib (V=0) 0.999555D+01 0.999807 2.302140 Vib (V=0) 1 0.233872D+01 0.368979 0.849604 Vib (V=0) 2 0.152947D+01 0.184541 0.424920 Vib (V=0) 3 0.147937D+01 0.170076 0.391614 Vib (V=0) 4 0.115472D+01 0.062478 0.143861 Vib (V=0) 5 0.113417D+01 0.054679 0.125903 Vib (V=0) 6 0.112045D+01 0.049393 0.113732 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429210D+08 7.632670 17.574872 Rotational 0.274967D+06 5.439281 12.524407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015658 -0.000000000 -0.000034749 2 6 0.000021682 0.000000000 0.000027180 3 6 -0.000024328 0.000000000 0.000001514 4 6 0.000052708 -0.000000000 -0.000015767 5 6 -0.000069993 0.000000000 -0.000009968 6 6 0.000017372 0.000000000 0.000009832 7 1 -0.000009298 0.000000000 -0.000000775 8 6 0.000045876 0.000000000 0.000030235 9 8 -0.000011950 0.000000000 0.000009870 10 1 -0.000026518 -0.000000000 -0.000017517 11 1 -0.000004166 -0.000000000 -0.000001540 12 1 0.000004574 -0.000000000 0.000000789 13 1 -0.000005142 -0.000000000 -0.000009496 14 1 -0.000006476 0.000000000 0.000010391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069993 RMS 0.000019726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043103 RMS 0.000010581 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 --- 0.00574 0.01538 0.01696 0.01722 0.02086 Eigenvalues --- 0.02350 0.02516 0.02717 0.02814 0.02843 Eigenvalues --- 0.07547 0.10868 0.11219 0.11673 0.12424 Eigenvalues --- 0.12634 0.13910 0.17929 0.19107 0.19525 Eigenvalues --- 0.19671 0.22410 0.27705 0.29798 0.30352 Eigenvalues --- 0.35219 0.35492 0.35580 0.35784 0.36027 Eigenvalues --- 0.40485 0.41133 0.45532 0.45967 0.50466 Eigenvalues --- 0.83069 Angle between quadratic step and forces= 22.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-15 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.00002 0.00000 0.00006 0.00006 2.63754 R2 2.61863 -0.00002 0.00000 -0.00005 -0.00005 2.61858 R3 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R4 2.62908 -0.00001 0.00000 -0.00004 -0.00004 2.62903 R5 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R6 2.62625 0.00001 0.00000 0.00006 0.00006 2.62630 R7 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R8 2.63822 -0.00001 0.00000 -0.00003 -0.00003 2.63818 R9 2.05051 -0.00000 0.00000 -0.00002 -0.00002 2.05049 R10 2.64359 -0.00002 0.00000 -0.00006 -0.00006 2.64353 R11 2.79452 -0.00000 0.00000 0.00002 0.00002 2.79454 R12 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R13 2.28616 -0.00001 0.00000 -0.00001 -0.00001 2.28615 R14 2.09835 -0.00003 0.00000 -0.00011 -0.00011 2.09824 A1 2.09517 -0.00000 0.00000 0.00000 0.00000 2.09518 A2 2.09259 -0.00001 0.00000 -0.00012 -0.00012 2.09248 A3 2.09542 0.00001 0.00000 0.00011 0.00011 2.09553 A4 2.10031 0.00001 0.00000 0.00004 0.00004 2.10035 A5 2.09130 -0.00002 0.00000 -0.00014 -0.00014 2.09117 A6 2.09157 0.00001 0.00000 0.00010 0.00010 2.09167 A7 2.08833 -0.00001 0.00000 -0.00004 -0.00004 2.08829 A8 2.09691 0.00001 0.00000 0.00005 0.00005 2.09696 A9 2.09794 0.00000 0.00000 -0.00001 -0.00001 2.09794 A10 2.09878 -0.00001 0.00000 -0.00006 -0.00006 2.09873 A11 2.09896 0.00001 0.00000 0.00002 0.00002 2.09898 A12 2.08544 0.00001 0.00000 0.00004 0.00004 2.08548 A13 2.09150 0.00003 0.00000 0.00013 0.00013 2.09163 A14 2.08404 -0.00004 0.00000 -0.00022 -0.00022 2.08382 A15 2.10765 0.00002 0.00000 0.00009 0.00009 2.10774 A16 2.09227 -0.00001 0.00000 -0.00007 -0.00007 2.09220 A17 2.11883 -0.00000 0.00000 -0.00002 -0.00002 2.11881 A18 2.07208 0.00001 0.00000 0.00010 0.00010 2.07217 A19 2.18125 -0.00001 0.00000 -0.00005 -0.00005 2.18121 A20 2.00021 0.00000 0.00000 0.00001 0.00001 2.00022 A21 2.10172 0.00001 0.00000 0.00004 0.00004 2.10176 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.674701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3857 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3898 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3989 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2098 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0446 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8967 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0587 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3388 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8229 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6526 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1443 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2515 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2617 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4868 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8343 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.4065 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7592 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8784 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4002 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7214 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.9766 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6038 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.4197 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -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 0.139312D+01 0.354095D+01 0.118113D+02 x -0.683916D+00 -0.173834D+01 -0.579848D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121368D+01 0.308488D+01 0.102900D+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 0.847706D+02 0.125617D+02 0.139768D+02 aniso 0.596701D+02 0.884219D+01 0.983826D+01 xx 0.105234D+03 0.155941D+02 0.173507D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.476658D+02 0.706335D+01 0.785903D+01 zx -0.122724D+02 -0.181859D+01 -0.202345D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.101412D+03 0.150277D+02 0.167206D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05805761 0.00000000 -0.01407046 6 1.38564685 0.00000000 2.26492229 6 4.01471777 0.00000000 2.27026915 6 5.31866516 0.00000000 -0.00940215 6 4.00037754 0.00000000 -2.29463769 6 1.35679763 0.00000000 -2.28793941 1 0.36878037 0.00000000 -4.08020278 6 5.42349287 0.00000000 -4.69965038 8 4.47872674 0.00000000 -6.78146589 1 7.51030805 0.00000000 -4.47994053 1 7.36909703 0.00000000 -0.02703309 1 5.03904044 0.00000000 4.04246653 1 0.36310387 0.00000000 4.03924720 1 -1.98919658 0.00000000 -0.00243933 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139312D+01 0.354095D+01 0.118113D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139312D+01 0.354095D+01 0.118113D+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 0.847706D+02 0.125617D+02 0.139768D+02 aniso 0.596701D+02 0.884219D+01 0.983826D+01 xx 0.938151D+02 0.139020D+02 0.154680D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.476658D+02 0.706335D+01 0.785903D+01 zx -0.799152D+01 -0.118422D+01 -0.131762D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.112831D+03 0.167198D+02 0.186033D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H6O1\ESSELMAN\20-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H6O\\0,1\C,0.0304210357,0.,0.0085958267\C,0.0504142908, 0.,1.4041469709\C,1.2610794456,0.,2.0896095183\C,2.4544534165,0.,1.377 3836496\C,2.4403701911,0.,-0.0186291064\C,1.2198869289,0.,-0.702307848 5\H,1.2299973468,0.,-1.7852507558\C,3.7212449821,0.,-0.7576816186\O,3. 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0,0.00000648,0.,-0.00001039\\\@ The archive entry for this job was punched. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 19 minutes 17.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.4 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 21:16:28 2025.