Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146410/Gau-2717272.inp" -scrdir="/scratch/webmo-1704971/146410/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717273. 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 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C9H10O2 ethyl benzoate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.275 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 109.47122 A19 109.47122 D1 120. D2 -120. D3 180. D4 -180. D5 180. D6 180. D7 -180. D8 0. D9 0. D10 0. D11 -180. D12 180. D13 -180. D14 180. D15 -180. D16 0. D17 60. D18 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,19) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,13) 1.4245 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,18) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,17) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,15) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,19) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,19) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,13) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,13) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,18) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,18) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A32 A(8,13,12) 120.0 estimate D2E/DX2 ! ! A33 A(8,13,14) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(20,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(20,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(21,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(20,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(21,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,19) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 0.0 estimate D2E/DX2 ! ! D17 D(19,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(19,7,8,13) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,18) 0.0 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(13,8,9,18) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,13,12) 180.0 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D29 D(18,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D33 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D37 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D41 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D42 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.140234 0.000000 -2.488078 9 6 0 -3.400532 0.000000 -3.888594 10 6 0 -4.743563 0.000000 -4.363428 11 6 0 -5.826297 0.000000 -3.437745 12 6 0 -5.565999 0.000000 -2.037229 13 6 0 -4.222967 0.000000 -1.562395 14 1 0 -4.023792 0.000000 -0.490748 15 1 0 -6.394485 0.000000 -1.328914 16 1 0 -6.853958 0.000000 -3.801078 17 1 0 -4.942738 0.000000 -5.435076 18 1 0 -2.572045 0.000000 -4.596909 19 8 0 -0.719206 0.000000 -2.803278 20 1 0 0.513831 -0.889981 -0.363333 21 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.165731 6.405720 7.290770 6.532345 6.532345 10 C 6.445222 7.573100 8.519350 7.612818 7.612818 11 C 6.764896 7.663137 8.689296 7.585610 7.585610 12 C 5.927111 6.616412 7.681431 6.468732 6.468732 13 C 4.502725 5.240068 6.291294 5.153740 5.153740 14 H 4.053608 4.507198 5.590063 4.340912 4.340912 15 H 6.531114 7.008574 8.095412 6.769164 6.769164 16 H 7.837407 8.689296 9.729350 8.574940 8.574940 17 H 7.346476 8.548821 9.460334 8.617397 8.617397 18 H 5.267541 6.654101 7.430413 6.876151 6.876151 19 O 2.894067 4.402422 5.020332 4.794417 4.794417 20 H 1.090000 2.163046 2.488748 3.059760 2.488748 21 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.927853 2.567982 1.424500 0.000000 10 C 5.100063 3.878194 2.467306 1.424500 0.000000 11 C 5.300643 4.389000 2.849000 2.467306 1.424500 12 C 4.427233 3.878194 2.467306 2.849000 2.467306 13 C 3.002962 2.567982 1.424500 2.467306 2.849000 14 H 2.609595 2.767081 2.184034 3.454536 3.939000 15 H 5.048783 4.750285 3.454536 3.939000 3.454536 16 H 6.363014 5.479000 3.939000 3.454536 2.184034 17 H 6.066750 4.750285 3.454536 2.184034 1.090000 18 H 4.257374 2.767081 2.184034 1.090000 2.184034 19 O 2.405852 1.275000 2.441460 2.892649 4.316192 20 H 2.127933 2.870214 4.319583 5.342449 6.665809 21 H 2.127933 2.870214 4.319583 5.342449 6.665809 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 H 3.454536 2.184034 1.090000 0.000000 15 H 2.184034 1.090000 2.184034 2.514500 0.000000 16 H 1.090000 2.184034 3.454536 4.355242 2.514500 17 H 2.184034 3.454536 3.939000 5.029000 4.355242 18 H 3.454536 3.939000 3.454536 4.355242 5.029000 19 O 5.146350 4.906957 3.717006 4.033371 5.863663 20 H 7.102203 6.368541 4.966596 4.625832 7.032016 21 H 7.102203 6.368541 4.966596 4.625832 7.032016 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 O 6.215367 4.976402 2.578783 0.000000 20 H 8.178904 7.502585 5.313930 2.875026 0.000000 21 H 8.178904 7.502585 5.313930 2.875026 1.779963 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840165 3.112488 -0.000000 2 6 0 2.292091 3.625821 -0.000000 3 1 0 2.292091 4.715821 -0.000000 4 1 0 2.805922 3.262488 0.889981 5 1 0 2.805922 3.262488 -0.889981 6 8 0 0.840165 1.612488 -0.000000 7 6 0 -0.458873 0.862488 -0.000000 8 6 0 -0.458873 -0.677513 0.000000 9 6 0 -1.692526 -1.389763 0.000000 10 6 0 -1.692526 -2.814263 0.000000 11 6 0 -0.458873 -3.526513 0.000000 12 6 0 0.774780 -2.814263 0.000000 13 6 0 0.774780 -1.389763 0.000000 14 1 0 1.718748 -0.844763 0.000000 15 1 0 1.718748 -3.359262 0.000000 16 1 0 -0.458873 -4.616513 0.000000 17 1 0 -2.636494 -3.359263 0.000000 18 1 0 -2.636494 -0.844762 0.000000 19 8 0 -1.563055 1.499988 -0.000000 20 1 0 0.326334 3.475821 -0.889981 21 1 0 0.326334 3.475821 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6926129 0.5387746 0.4515052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.1848204479 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.93D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.564430832 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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 -- -19.16291 -19.12274 -10.32691 -10.23316 -10.22038 Alpha occ. eigenvalues -- -10.20349 -10.20336 -10.20286 -10.20033 -10.19973 Alpha occ. eigenvalues -- -10.17349 -1.05010 -0.98888 -0.86405 -0.77742 Alpha occ. eigenvalues -- -0.76085 -0.75794 -0.65754 -0.62425 -0.61691 Alpha occ. eigenvalues -- -0.56859 -0.53108 -0.49820 -0.48053 -0.46973 Alpha occ. eigenvalues -- -0.45602 -0.45061 -0.43765 -0.41673 -0.40716 Alpha occ. eigenvalues -- -0.40284 -0.38030 -0.37389 -0.36697 -0.36212 Alpha occ. eigenvalues -- -0.34609 -0.29934 -0.28096 -0.27206 -0.26935 Alpha virt. eigenvalues -- -0.07417 -0.03583 -0.00195 0.00824 0.01508 Alpha virt. eigenvalues -- 0.02090 0.02761 0.03189 0.03939 0.04355 Alpha virt. eigenvalues -- 0.05206 0.05716 0.05804 0.06219 0.07604 Alpha virt. eigenvalues -- 0.08162 0.08225 0.08754 0.09854 0.09862 Alpha virt. eigenvalues -- 0.11796 0.11912 0.12224 0.13092 0.13596 Alpha virt. eigenvalues -- 0.13785 0.14147 0.15233 0.15353 0.15791 Alpha virt. eigenvalues -- 0.16184 0.17220 0.17798 0.17961 0.18679 Alpha virt. eigenvalues -- 0.19278 0.19450 0.19668 0.19764 0.20241 Alpha virt. eigenvalues -- 0.20522 0.21191 0.22425 0.22613 0.22631 Alpha virt. eigenvalues -- 0.22959 0.24029 0.25061 0.25798 0.25985 Alpha virt. eigenvalues -- 0.27089 0.27705 0.27854 0.28406 0.29322 Alpha virt. eigenvalues -- 0.29495 0.30548 0.30902 0.31125 0.32869 Alpha virt. eigenvalues -- 0.34827 0.36358 0.36757 0.38545 0.39760 Alpha virt. eigenvalues -- 0.41661 0.43438 0.44109 0.45418 0.45738 Alpha virt. eigenvalues -- 0.47401 0.49078 0.49183 0.49855 0.50076 Alpha virt. eigenvalues -- 0.50749 0.51468 0.52477 0.52752 0.53777 Alpha virt. eigenvalues -- 0.56095 0.56261 0.56681 0.57718 0.58278 Alpha virt. eigenvalues -- 0.59252 0.60206 0.60489 0.61326 0.61854 Alpha virt. eigenvalues -- 0.62638 0.62999 0.64595 0.64733 0.65664 Alpha virt. eigenvalues -- 0.66014 0.67149 0.68557 0.69920 0.70024 Alpha virt. eigenvalues -- 0.70495 0.71600 0.72803 0.73429 0.74096 Alpha virt. eigenvalues -- 0.76047 0.77241 0.78023 0.78580 0.79451 Alpha virt. eigenvalues -- 0.80716 0.80960 0.81429 0.83246 0.85024 Alpha virt. eigenvalues -- 0.85761 0.87706 0.89453 0.90158 0.92462 Alpha virt. eigenvalues -- 0.94344 0.97280 0.99239 0.99715 1.02355 Alpha virt. eigenvalues -- 1.04033 1.04681 1.05828 1.10333 1.11298 Alpha virt. eigenvalues -- 1.12951 1.13051 1.14562 1.16067 1.16789 Alpha virt. eigenvalues -- 1.18124 1.18538 1.20266 1.20443 1.21890 Alpha virt. eigenvalues -- 1.22621 1.24709 1.25531 1.26165 1.29233 Alpha virt. eigenvalues -- 1.30012 1.30397 1.30651 1.31076 1.32475 Alpha virt. eigenvalues -- 1.33111 1.35910 1.39051 1.42495 1.44309 Alpha virt. eigenvalues -- 1.44407 1.47482 1.49243 1.51066 1.53133 Alpha virt. eigenvalues -- 1.53480 1.53910 1.55086 1.58679 1.59103 Alpha virt. eigenvalues -- 1.60653 1.65422 1.66606 1.71106 1.71117 Alpha virt. eigenvalues -- 1.72172 1.73679 1.73990 1.75315 1.76628 Alpha virt. eigenvalues -- 1.82033 1.85213 1.86548 1.92308 1.94558 Alpha virt. eigenvalues -- 1.95691 1.98534 2.03083 2.06073 2.11356 Alpha virt. eigenvalues -- 2.14266 2.15419 2.19387 2.20345 2.20406 Alpha virt. eigenvalues -- 2.26739 2.28253 2.29575 2.30082 2.31236 Alpha virt. eigenvalues -- 2.35595 2.37439 2.42863 2.45038 2.45347 Alpha virt. eigenvalues -- 2.51177 2.52622 2.58960 2.61319 2.61454 Alpha virt. eigenvalues -- 2.62618 2.64386 2.66512 2.69389 2.70665 Alpha virt. eigenvalues -- 2.72137 2.73220 2.74341 2.75267 2.76191 Alpha virt. eigenvalues -- 2.79347 2.81013 2.81183 2.81256 2.85450 Alpha virt. eigenvalues -- 2.85710 2.89321 2.92169 3.02830 3.03884 Alpha virt. eigenvalues -- 3.05849 3.10266 3.11001 3.12844 3.14879 Alpha virt. eigenvalues -- 3.17469 3.20534 3.23293 3.23467 3.27659 Alpha virt. eigenvalues -- 3.29114 3.30014 3.30064 3.31319 3.32168 Alpha virt. eigenvalues -- 3.32568 3.34922 3.36142 3.36345 3.38611 Alpha virt. eigenvalues -- 3.40571 3.42332 3.43211 3.43779 3.44046 Alpha virt. eigenvalues -- 3.48669 3.50036 3.51068 3.53444 3.53482 Alpha virt. eigenvalues -- 3.54010 3.55187 3.55993 3.57415 3.57892 Alpha virt. eigenvalues -- 3.59751 3.63274 3.66868 3.68932 3.70405 Alpha virt. eigenvalues -- 3.71274 3.73241 3.74178 3.76095 3.82182 Alpha virt. eigenvalues -- 3.84913 3.86582 3.90718 3.92638 3.94068 Alpha virt. eigenvalues -- 3.99234 4.01875 4.05546 4.10915 4.16349 Alpha virt. eigenvalues -- 4.19220 4.22702 4.24320 4.40924 4.45542 Alpha virt. eigenvalues -- 4.47139 4.55639 4.73176 4.76733 5.00096 Alpha virt. eigenvalues -- 5.05475 5.15361 5.23268 5.31607 5.60303 Alpha virt. eigenvalues -- 5.91658 6.75678 6.86428 6.93085 6.96314 Alpha virt. eigenvalues -- 7.01137 7.06736 7.20650 7.26208 7.43748 Alpha virt. eigenvalues -- 7.49968 23.66933 23.82149 23.88601 23.90489 Alpha virt. eigenvalues -- 23.94744 24.00422 24.03798 24.05627 24.07298 Alpha virt. eigenvalues -- 49.98629 49.98835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163101 0.060300 -0.040212 -0.035163 -0.035163 0.192166 2 C 0.060300 5.249833 0.403061 0.418335 0.418335 -0.057439 3 H -0.040212 0.403061 0.552406 -0.026928 -0.026928 0.009843 4 H -0.035163 0.418335 -0.026928 0.556636 -0.031523 -0.000882 5 H -0.035163 0.418335 -0.026928 -0.031523 0.556636 -0.000882 6 O 0.192166 -0.057439 0.009843 -0.000882 -0.000882 8.357858 7 C 0.021974 0.078595 0.004241 -0.005337 -0.005337 0.326255 8 C -0.298632 -0.039703 0.002251 0.001469 0.001469 -0.299256 9 C -0.018247 0.009727 0.000171 0.000162 0.000162 0.012095 10 C -0.002220 -0.003945 0.000016 -0.000064 -0.000064 -0.006084 11 C -0.001414 0.001991 -0.000009 0.000026 0.000026 0.002211 12 C -0.008398 0.001832 0.000021 -0.000369 -0.000369 0.060983 13 C 0.053214 0.010512 -0.000905 -0.001196 -0.001196 -0.013833 14 H -0.000909 0.000748 -0.000005 0.000014 0.000014 0.005385 15 H 0.000091 -0.000007 -0.000000 -0.000000 -0.000000 0.000046 16 H 0.000008 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000019 0.000003 -0.000000 -0.000000 -0.000000 0.000017 18 H 0.001563 -0.000080 -0.000000 0.000000 0.000000 0.000684 19 O -0.050630 0.004506 0.000298 -0.000126 -0.000126 -0.064967 20 H 0.432155 -0.036534 -0.003389 0.007091 -0.007786 -0.033397 21 H 0.432155 -0.036534 -0.003389 -0.007786 0.007091 -0.033397 7 8 9 10 11 12 1 C 0.021974 -0.298632 -0.018247 -0.002220 -0.001414 -0.008398 2 C 0.078595 -0.039703 0.009727 -0.003945 0.001991 0.001832 3 H 0.004241 0.002251 0.000171 0.000016 -0.000009 0.000021 4 H -0.005337 0.001469 0.000162 -0.000064 0.000026 -0.000369 5 H -0.005337 0.001469 0.000162 -0.000064 0.000026 -0.000369 6 O 0.326255 -0.299256 0.012095 -0.006084 0.002211 0.060983 7 C 7.501543 -3.094780 0.645043 -0.341884 0.087550 -0.265469 8 C -3.094780 9.559833 -0.713125 0.623893 -0.416456 0.365759 9 C 0.645043 -0.713125 7.726350 -0.888287 0.214986 -0.342653 10 C -0.341884 0.623893 -0.888287 5.965272 0.292342 0.330133 11 C 0.087550 -0.416456 0.214986 0.292342 5.091733 0.305935 12 C -0.265469 0.365759 -0.342653 0.330133 0.305935 6.578687 13 C 0.643565 -0.737158 -0.683706 -0.113898 0.145357 -1.139595 14 H -0.010258 -0.055248 0.007876 -0.005876 0.023333 -0.078499 15 H 0.004251 0.016123 -0.005084 0.017212 -0.061434 0.409387 16 H 0.001217 0.001005 0.017577 -0.057958 0.419017 -0.055432 17 H 0.004979 0.017414 -0.037275 0.406915 -0.065682 0.017090 18 H 0.039048 -0.116636 0.467952 -0.084923 0.027955 -0.011190 19 O 0.446311 -0.022908 -0.108483 0.031997 -0.002959 0.014208 20 H -0.015085 0.006010 0.000318 -0.000739 0.000067 -0.000203 21 H -0.015085 0.006010 0.000318 -0.000739 0.000067 -0.000203 13 14 15 16 17 18 1 C 0.053214 -0.000909 0.000091 0.000008 0.000019 0.001563 2 C 0.010512 0.000748 -0.000007 -0.000001 0.000003 -0.000080 3 H -0.000905 -0.000005 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001196 0.000014 -0.000000 0.000000 -0.000000 0.000000 5 H -0.001196 0.000014 -0.000000 0.000000 -0.000000 0.000000 6 O -0.013833 0.005385 0.000046 0.000000 0.000017 0.000684 7 C 0.643565 -0.010258 0.004251 0.001217 0.004979 0.039048 8 C -0.737158 -0.055248 0.016123 0.001005 0.017414 -0.116636 9 C -0.683706 0.007876 -0.005084 0.017577 -0.037275 0.467952 10 C -0.113898 -0.005876 0.017212 -0.057958 0.406915 -0.084923 11 C 0.145357 0.023333 -0.061434 0.419017 -0.065682 0.027955 12 C -1.139595 -0.078499 0.409387 -0.055432 0.017090 -0.011190 13 C 7.742692 0.455366 -0.044584 0.010273 -0.006250 0.014248 14 H 0.455366 0.533567 -0.004407 -0.000302 0.000069 -0.000266 15 H -0.044584 -0.004407 0.575073 -0.004631 -0.000339 0.000076 16 H 0.010273 -0.000302 -0.004631 0.575236 -0.004534 -0.000296 17 H -0.006250 0.000069 -0.000339 -0.004534 0.571484 -0.004432 18 H 0.014248 -0.000266 0.000076 -0.000296 -0.004432 0.527125 19 O 0.039028 -0.000121 0.000008 0.000002 -0.000003 0.007670 20 H -0.003125 0.000003 0.000000 -0.000000 -0.000000 0.000005 21 H -0.003125 0.000003 0.000000 -0.000000 -0.000000 0.000005 19 20 21 1 C -0.050630 0.432155 0.432155 2 C 0.004506 -0.036534 -0.036534 3 H 0.000298 -0.003389 -0.003389 4 H -0.000126 0.007091 -0.007786 5 H -0.000126 -0.007786 0.007091 6 O -0.064967 -0.033397 -0.033397 7 C 0.446311 -0.015085 -0.015085 8 C -0.022908 0.006010 0.006010 9 C -0.108483 0.000318 0.000318 10 C 0.031997 -0.000739 -0.000739 11 C -0.002959 0.000067 0.000067 12 C 0.014208 -0.000203 -0.000203 13 C 0.039028 -0.003125 -0.003125 14 H -0.000121 0.000003 0.000003 15 H 0.000008 0.000000 0.000000 16 H 0.000002 -0.000000 -0.000000 17 H -0.000003 -0.000000 -0.000000 18 H 0.007670 0.000005 0.000005 19 O 8.160303 0.000051 0.000051 20 H 0.000051 0.567334 -0.042331 21 H 0.000051 -0.042331 0.567334 Mulliken charges: 1 1 C 0.134244 2 C -0.483533 3 H 0.129455 4 H 0.125643 5 H 0.125643 6 O -0.457404 7 C -0.051334 8 C 1.192666 9 C -0.305876 10 C -0.161098 11 C -0.064641 12 C -0.181656 13 C -0.365684 14 H 0.129515 15 H 0.098219 16 H 0.098820 17 H 0.100527 18 H 0.131493 19 O -0.454109 20 H 0.129554 21 H 0.129554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.393353 2 C -0.102792 6 O -0.457404 7 C -0.051334 8 C 1.192666 9 C -0.174383 10 C -0.060571 11 C 0.034179 12 C -0.083437 13 C -0.236169 19 O -0.454109 Electronic spatial extent (au): = 2420.8936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7024 Y= -1.2662 Z= 0.0000 Tot= 2.1217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1452 YY= -51.6847 ZZ= -68.3309 XY= 6.9277 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7583 YY= 9.7023 ZZ= -6.9440 XY= 6.9277 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1003 YYY= 13.8908 ZZZ= -0.0000 XYY= 13.6263 XXY= -11.3188 XXZ= -0.0000 XZZ= 2.1239 YZZ= 16.7231 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.3127 YYYY= -2157.3092 ZZZZ= -90.1532 XXXY= -288.4392 XXXZ= -0.0000 YYYX= -245.7553 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -508.7740 XXZZ= -149.9825 YYZZ= -448.8747 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -109.7351 N-N= 5.501848204479D+02 E-N=-2.264540010884D+03 KE= 4.963378476389D+02 Symmetry A' KE= 4.775286876814D+02 Symmetry A" KE= 1.880915995756D+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 -0.011135400 -0.000000000 -0.004927508 2 6 -0.013246569 -0.000000000 -0.017604657 3 1 0.000902872 -0.000000000 -0.000897826 4 1 0.000341982 -0.000289385 0.003099819 5 1 0.000341982 0.000289385 0.003099819 6 8 -0.013601684 -0.000000000 -0.049031831 7 6 0.079951025 0.000000000 -0.023196609 8 6 0.000505672 0.000000000 0.023608916 9 6 -0.015748886 -0.000000000 0.007530703 10 6 0.006756478 0.000000000 0.026075107 11 6 0.022192603 0.000000000 0.008891534 12 6 0.018936689 -0.000000000 -0.015370381 13 6 -0.010549682 -0.000000000 -0.019771432 14 1 0.000299913 -0.000000000 -0.006030743 15 1 0.004116956 -0.000000000 -0.003097482 16 1 0.004528054 0.000000000 0.001645490 17 1 0.001788300 0.000000000 0.005099339 18 1 -0.003130182 0.000000000 0.005622364 19 8 -0.068561719 0.000000000 0.065159567 20 1 -0.002344202 0.000691364 -0.004952094 21 1 -0.002344202 -0.000691364 -0.004952094 ------------------------------------------------------------------- Cartesian Forces: Max 0.079951025 RMS 0.018938139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094455018 RMS 0.016672027 Search for a local minimum. Step number 1 out of a maximum of 107 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 0.00281 0.00369 0.00369 Eigenvalues --- 0.01295 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05007 Eigenvalues --- 0.05720 0.05720 0.05774 0.10955 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22065 0.23483 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-5.87429212D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.11880609 RMS(Int)= 0.00101272 Iteration 2 RMS(Cart)= 0.00160967 RMS(Int)= 0.00014847 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00014846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014846 ClnCor: largest displacement from symmetrization is 1.83D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01230 0.00000 -0.02845 -0.02845 2.88173 R2 2.83459 -0.03496 0.00000 -0.07269 -0.07269 2.76190 R3 2.05980 -0.00002 0.00000 -0.00004 -0.00004 2.05976 R4 2.05980 -0.00002 0.00000 -0.00004 -0.00004 2.05976 R5 2.05980 0.00055 0.00000 0.00108 0.00108 2.06088 R6 2.05980 0.00064 0.00000 0.00124 0.00124 2.06104 R7 2.05980 0.00064 0.00000 0.00124 0.00124 2.06104 R8 2.83459 -0.08239 0.00000 -0.17132 -0.17132 2.66327 R9 2.91018 -0.03940 0.00000 -0.09112 -0.09112 2.81906 R10 2.40940 -0.09446 0.00000 -0.09331 -0.09331 2.31609 R11 2.69191 -0.02852 0.00000 -0.04752 -0.04752 2.64440 R12 2.69191 -0.02533 0.00000 -0.04212 -0.04212 2.64979 R13 2.69191 -0.03191 0.00000 -0.05332 -0.05332 2.63859 R14 2.05980 -0.00603 0.00000 -0.01179 -0.01179 2.04801 R15 2.69191 -0.02663 0.00000 -0.04459 -0.04459 2.64732 R16 2.05980 -0.00534 0.00000 -0.01044 -0.01044 2.04936 R17 2.69191 -0.02841 0.00000 -0.04749 -0.04749 2.64442 R18 2.05980 -0.00482 0.00000 -0.00942 -0.00942 2.05038 R19 2.69191 -0.03082 0.00000 -0.05136 -0.05136 2.64055 R20 2.05980 -0.00514 0.00000 -0.01005 -0.01005 2.04975 R21 2.05980 -0.00587 0.00000 -0.01148 -0.01148 2.04832 A1 1.91063 -0.01283 0.00000 -0.03810 -0.03785 1.87278 A2 1.91063 0.00764 0.00000 0.03002 0.02958 1.94022 A3 1.91063 0.00764 0.00000 0.03002 0.02958 1.94022 A4 1.91063 0.00054 0.00000 -0.00773 -0.00739 1.90324 A5 1.91063 0.00054 0.00000 -0.00773 -0.00739 1.90324 A6 1.91063 -0.00355 0.00000 -0.00646 -0.00727 1.90336 A7 1.91063 -0.00336 0.00000 -0.01365 -0.01358 1.89705 A8 1.91063 0.00424 0.00000 0.01615 0.01607 1.92670 A9 1.91063 0.00424 0.00000 0.01615 0.01607 1.92670 A10 1.91063 -0.00100 0.00000 -0.00506 -0.00499 1.90564 A11 1.91063 -0.00100 0.00000 -0.00506 -0.00499 1.90564 A12 1.91063 -0.00313 0.00000 -0.00853 -0.00875 1.90189 A13 2.09440 -0.03430 0.00000 -0.08836 -0.08836 2.00603 A14 2.09440 -0.03116 0.00000 -0.08028 -0.08028 2.01411 A15 2.09440 0.00959 0.00000 0.02471 0.02471 2.11910 A16 2.09440 0.02157 0.00000 0.05558 0.05558 2.14997 A17 2.09440 -0.00775 0.00000 -0.02022 -0.02021 2.07418 A18 2.09440 0.00455 0.00000 0.01147 0.01147 2.10587 A19 2.09440 0.00320 0.00000 0.00875 0.00874 2.10314 A20 2.09440 -0.00301 0.00000 -0.00844 -0.00843 2.08596 A21 2.09440 -0.00080 0.00000 -0.00417 -0.00417 2.09022 A22 2.09440 0.00381 0.00000 0.01260 0.01260 2.10700 A23 2.09440 0.00128 0.00000 0.00340 0.00340 2.09780 A24 2.09440 -0.00149 0.00000 -0.00479 -0.00480 2.08960 A25 2.09440 0.00021 0.00000 0.00140 0.00139 2.09579 A26 2.09440 0.00104 0.00000 0.00271 0.00272 2.09711 A27 2.09440 -0.00048 0.00000 -0.00120 -0.00120 2.09319 A28 2.09440 -0.00056 0.00000 -0.00151 -0.00152 2.09288 A29 2.09440 -0.00086 0.00000 -0.00231 -0.00231 2.09209 A30 2.09440 0.00076 0.00000 0.00235 0.00236 2.09675 A31 2.09440 0.00010 0.00000 -0.00005 -0.00005 2.09435 A32 2.09440 -0.00164 0.00000 -0.00411 -0.00412 2.09027 A33 2.09440 -0.00062 0.00000 -0.00317 -0.00317 2.09122 A34 2.09440 0.00226 0.00000 0.00729 0.00729 2.10169 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00068 0.00000 -0.00466 -0.00474 -1.05193 D3 1.04720 0.00068 0.00000 0.00466 0.00474 1.05193 D4 1.04720 0.00251 0.00000 0.01443 0.01476 1.06195 D5 3.14159 0.00183 0.00000 0.00976 0.01002 -3.13157 D6 -1.04720 0.00319 0.00000 0.01909 0.01949 -1.02770 D7 -1.04720 -0.00251 0.00000 -0.01443 -0.01476 -1.06195 D8 1.04720 -0.00319 0.00000 -0.01909 -0.01949 1.02770 D9 -3.14159 -0.00183 0.00000 -0.00976 -0.01002 3.13157 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00184 0.00000 0.00869 0.00885 -1.03835 D12 1.04720 -0.00184 0.00000 -0.00869 -0.00885 1.03835 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.094455 0.000450 NO RMS Force 0.016672 0.000300 NO Maximum Displacement 0.253483 0.001800 NO RMS Displacement 0.118078 0.001200 NO Predicted change in Energy=-3.083544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113287 0.000000 -0.104727 2 6 0 -0.134138 0.000000 1.420075 3 1 0 0.894030 0.000000 1.783692 4 1 0 -0.646241 0.887756 1.793136 5 1 0 -0.646241 -0.887756 1.793136 6 8 0 -1.502611 0.000000 -0.558446 7 6 0 -1.670742 0.000000 -1.957723 8 6 0 -3.085033 0.000000 -2.432273 9 6 0 -3.335076 0.000000 -3.809106 10 6 0 -4.653504 -0.000000 -4.268842 11 6 0 -5.717466 -0.000000 -3.357515 12 6 0 -5.464236 0.000000 -1.981249 13 6 0 -4.146592 0.000000 -1.516149 14 1 0 -3.940219 0.000000 -0.452053 15 1 0 -6.288286 0.000000 -1.275932 16 1 0 -6.740327 -0.000000 -3.719478 17 1 0 -4.851162 -0.000000 -5.335153 18 1 0 -2.505528 0.000000 -4.506519 19 8 0 -0.708466 0.000000 -2.716787 20 1 0 0.387226 -0.887672 -0.491484 21 1 0 0.387226 0.887672 -0.491484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524945 0.000000 3 H 2.140283 1.090571 0.000000 4 H 2.161951 1.090658 1.777817 0.000000 5 H 2.161951 1.090658 1.777817 1.775512 0.000000 6 O 1.461535 2.405674 3.351044 2.655450 2.655450 7 C 2.420591 3.710885 4.536104 3.988314 3.988314 8 C 3.774751 4.852666 5.797180 4.958820 4.958820 9 C 4.909415 6.131097 7.011757 6.277186 6.277186 10 C 6.160636 7.265567 8.210256 7.320782 7.320782 11 C 6.479773 7.348396 8.375195 7.282489 7.282489 12 C 5.670449 6.322891 7.389338 6.184429 6.184429 13 C 4.273133 4.972042 6.024684 4.898156 4.898156 14 H 3.842662 4.241595 5.326211 4.084027 4.084027 15 H 6.285089 6.718780 7.806854 6.483823 6.483823 16 H 7.548780 8.369990 9.411072 8.265283 8.265283 17 H 7.057253 8.239140 9.147961 8.323579 8.323579 18 H 5.009850 6.383417 7.150087 6.628024 6.628024 19 O 2.679010 4.176539 4.777269 4.596888 4.596888 20 H 1.089980 2.171139 2.494241 3.072408 2.507497 21 H 1.089980 2.171139 2.494241 2.507497 3.072408 6 7 8 9 10 6 O 0.000000 7 C 1.409341 0.000000 8 C 2.452608 1.491783 0.000000 9 C 3.731584 2.489504 1.399354 0.000000 10 C 4.867768 3.773347 2.415179 1.396284 0.000000 11 C 5.059624 4.281985 2.790301 2.424812 1.400904 12 C 4.209375 3.793567 2.421575 2.806133 2.427008 13 C 2.812087 2.514920 1.402210 2.432327 2.798979 14 H 2.439929 2.723521 2.156992 3.411159 3.882867 15 H 4.839160 4.667607 3.405577 3.890812 3.410282 16 H 6.117662 5.366980 3.875315 3.406429 2.157922 17 H 5.833500 4.639193 3.397929 2.151124 1.084476 18 H 4.073466 2.682020 2.153676 1.083759 2.161086 19 O 2.299805 1.225624 2.393537 2.844688 4.239364 20 H 2.089003 2.678255 4.075685 5.064594 6.361239 21 H 2.089003 2.678255 4.075685 5.064594 6.361239 11 12 13 14 15 11 C 0.000000 12 C 1.399369 0.000000 13 C 2.420388 1.397320 0.000000 14 H 3.405924 2.158950 1.083923 0.000000 15 H 2.158431 1.084680 2.155123 2.488412 0.000000 16 H 1.085016 2.156350 3.403251 4.303099 2.485006 17 H 2.159058 3.409476 3.883454 4.967341 4.306112 18 H 3.411269 3.889850 3.411071 4.300817 4.974530 19 O 5.049814 4.812314 3.641737 3.946296 5.762852 20 H 6.802159 6.103030 4.732168 4.417726 6.779808 21 H 6.802159 6.103030 4.732168 4.417726 6.779808 16 17 18 19 20 16 H 0.000000 17 H 2.485829 0.000000 18 H 4.307313 2.487696 0.000000 19 O 6.114633 4.900794 2.536253 0.000000 20 H 7.874637 7.189562 5.027573 2.634478 0.000000 21 H 7.874637 7.189562 5.027573 2.634478 1.775345 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068509 2.861485 0.000000 2 6 0 -0.166340 4.090936 0.000000 3 1 0 -0.792426 4.983887 0.000000 4 1 0 0.467207 4.097406 0.887756 5 1 0 0.467207 4.097406 -0.887756 6 8 0 -0.200662 1.685507 0.000000 7 6 0 -0.876083 0.448555 -0.000000 8 6 0 0.000000 -0.758879 -0.000000 9 6 0 -0.595695 -2.025109 -0.000000 10 6 0 0.210932 -3.164829 -0.000000 11 6 0 1.606303 -3.040450 0.000000 12 6 0 2.199074 -1.772832 0.000000 13 6 0 1.396200 -0.629199 0.000000 14 1 0 1.845901 0.357035 0.000000 15 1 0 3.279506 -1.676919 0.000000 16 1 0 2.229028 -3.928974 0.000000 17 1 0 -0.247151 -4.147808 -0.000000 18 1 0 -1.676014 -2.111394 -0.000000 19 8 0 -2.100265 0.389123 -0.000000 20 1 0 -1.700570 2.837133 -0.887672 21 1 0 -1.700570 2.837133 0.887672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7900893 0.5876098 0.4883649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1439338254 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.43D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.953848 -0.000000 -0.000000 -0.300289 Ang= -34.95 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.596303822 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0047 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 -0.008047848 0.000000000 0.004935031 2 6 -0.002217129 -0.000000000 -0.009034887 3 1 0.000292401 0.000000000 0.001816172 4 1 0.000469407 -0.000009550 0.001388004 5 1 0.000469407 0.000009550 0.001388004 6 8 -0.003311728 -0.000000000 -0.032930546 7 6 0.031177052 0.000000000 0.006403256 8 6 0.001927372 0.000000000 0.012803082 9 6 -0.006980464 -0.000000000 0.000188184 10 6 0.001241871 0.000000000 0.006090710 11 6 0.005639068 0.000000000 0.001717583 12 6 0.005133997 -0.000000000 -0.004000976 13 6 -0.005616517 -0.000000000 -0.005419956 14 1 0.000291653 -0.000000000 -0.002129579 15 1 0.000821322 -0.000000000 -0.000715392 16 1 0.000993615 0.000000000 0.000247480 17 1 0.000012666 0.000000000 0.000971181 18 1 -0.000191659 0.000000000 0.002089692 19 8 -0.021730009 0.000000000 0.018450501 20 1 -0.000187239 0.000538261 -0.002128772 21 1 -0.000187239 -0.000538261 -0.002128772 ------------------------------------------------------------------- Cartesian Forces: Max 0.032930546 RMS 0.007474129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037951515 RMS 0.005593320 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-02 DEPred=-3.08D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0751D-01 Trust test= 1.03D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01299 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05186 Eigenvalues --- 0.05561 0.05594 0.05743 0.10918 0.13442 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.21991 0.22000 Eigenvalues --- 0.22097 0.23238 0.24105 0.25000 0.25000 Eigenvalues --- 0.26013 0.28396 0.29106 0.30059 0.32806 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34896 Eigenvalues --- 0.38317 0.38472 0.41778 0.41790 0.41790 Eigenvalues --- 0.44363 0.73407 RFO step: Lambda=-2.51154456D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.35889. Iteration 1 RMS(Cart)= 0.04646255 RMS(Int)= 0.00035713 Iteration 2 RMS(Cart)= 0.00058943 RMS(Int)= 0.00004807 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004807 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88173 -0.00443 -0.01021 -0.00361 -0.01382 2.86791 R2 2.76190 -0.01011 -0.02609 0.00025 -0.02584 2.73606 R3 2.05976 0.00023 -0.00001 0.00092 0.00090 2.06067 R4 2.05976 0.00023 -0.00001 0.00092 0.00090 2.06067 R5 2.06088 0.00088 0.00039 0.00280 0.00319 2.06407 R6 2.06104 0.00025 0.00045 0.00025 0.00069 2.06174 R7 2.06104 0.00025 0.00045 0.00025 0.00069 2.06174 R8 2.66327 -0.03795 -0.06148 -0.05820 -0.11969 2.54358 R9 2.81906 -0.00687 -0.03270 0.02299 -0.00971 2.80935 R10 2.31609 -0.02849 -0.03349 -0.00741 -0.04090 2.27520 R11 2.64440 -0.00441 -0.01705 0.01162 -0.00543 2.63896 R12 2.64979 -0.00476 -0.01512 0.00757 -0.00754 2.64225 R13 2.63859 -0.00731 -0.01914 0.00515 -0.01398 2.62461 R14 2.04801 -0.00149 -0.00423 0.00093 -0.00330 2.04471 R15 2.64732 -0.00746 -0.01600 -0.00029 -0.01630 2.63103 R16 2.04936 -0.00096 -0.00375 0.00223 -0.00151 2.04785 R17 2.64442 -0.00684 -0.01704 0.00330 -0.01375 2.63068 R18 2.05038 -0.00102 -0.00338 0.00141 -0.00197 2.04842 R19 2.64055 -0.00718 -0.01843 0.00452 -0.01391 2.62664 R20 2.04975 -0.00109 -0.00361 0.00150 -0.00210 2.04764 R21 2.04832 -0.00204 -0.00412 -0.00135 -0.00547 2.04285 A1 1.87278 -0.00049 -0.01359 0.02704 0.01345 1.88623 A2 1.94022 0.00189 0.01062 -0.00490 0.00553 1.94575 A3 1.94022 0.00189 0.01062 -0.00490 0.00553 1.94575 A4 1.90324 -0.00091 -0.00265 0.00153 -0.00110 1.90214 A5 1.90324 -0.00091 -0.00265 0.00153 -0.00110 1.90214 A6 1.90336 -0.00153 -0.00261 -0.01931 -0.02220 1.88116 A7 1.89705 0.00166 -0.00487 0.02516 0.02023 1.91728 A8 1.92670 0.00140 0.00577 -0.00113 0.00457 1.93127 A9 1.92670 0.00140 0.00577 -0.00113 0.00457 1.93127 A10 1.90564 -0.00165 -0.00179 -0.00915 -0.01099 1.89465 A11 1.90564 -0.00165 -0.00179 -0.00915 -0.01099 1.89465 A12 1.90189 -0.00122 -0.00314 -0.00481 -0.00803 1.89386 A13 2.00603 -0.00313 -0.03171 0.03961 0.00790 2.01393 A14 2.01411 -0.01336 -0.02881 -0.02061 -0.04942 1.96470 A15 2.11910 0.00549 0.00887 0.01375 0.02262 2.14172 A16 2.14997 0.00787 0.01995 0.00685 0.02680 2.17677 A17 2.07418 -0.00267 -0.00725 -0.00172 -0.00898 2.06520 A18 2.10587 0.00482 0.00412 0.01832 0.02243 2.12830 A19 2.10314 -0.00214 0.00314 -0.01659 -0.01345 2.08969 A20 2.08596 0.00114 -0.00303 0.01276 0.00974 2.09570 A21 2.09022 -0.00208 -0.00150 -0.01251 -0.01401 2.07621 A22 2.10700 0.00094 0.00452 -0.00025 0.00427 2.11127 A23 2.09780 -0.00005 0.00122 -0.00339 -0.00217 2.09563 A24 2.08960 0.00020 -0.00172 0.00551 0.00379 2.09338 A25 2.09579 -0.00014 0.00050 -0.00212 -0.00162 2.09417 A26 2.09711 0.00008 0.00098 -0.00253 -0.00156 2.09555 A27 2.09319 -0.00014 -0.00043 0.00030 -0.00013 2.09307 A28 2.09288 0.00006 -0.00054 0.00223 0.00169 2.09457 A29 2.09209 0.00056 -0.00083 0.00424 0.00341 2.09549 A30 2.09675 -0.00029 0.00085 -0.00313 -0.00228 2.09447 A31 2.09435 -0.00027 -0.00002 -0.00111 -0.00112 2.09323 A32 2.09027 0.00042 -0.00148 0.00551 0.00403 2.09430 A33 2.09122 -0.00092 -0.00114 -0.00462 -0.00576 2.08547 A34 2.10169 0.00050 0.00262 -0.00089 0.00173 2.10341 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05193 -0.00015 -0.00170 0.00375 0.00204 -1.04989 D3 1.05193 0.00015 0.00170 -0.00375 -0.00204 1.04989 D4 1.06195 0.00033 0.00530 -0.01574 -0.01035 1.05160 D5 -3.13157 0.00018 0.00360 -0.01199 -0.00831 -3.13988 D6 -1.02770 0.00048 0.00700 -0.01948 -0.01239 -1.04009 D7 -1.06195 -0.00033 -0.00530 0.01574 0.01035 -1.05160 D8 1.02770 -0.00048 -0.00700 0.01948 0.01239 1.04009 D9 3.13157 -0.00018 -0.00360 0.01199 0.00831 3.13988 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03835 0.00146 0.00318 0.01078 0.01400 -1.02434 D12 1.03835 -0.00146 -0.00318 -0.01078 -0.01400 1.02434 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037952 0.000450 NO RMS Force 0.005593 0.000300 NO Maximum Displacement 0.148988 0.001800 NO RMS Displacement 0.046673 0.001200 NO Predicted change in Energy=-4.656899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147109 0.000000 -0.137333 2 6 0 -0.198901 0.000000 1.379415 3 1 0 0.815188 0.000000 1.785184 4 1 0 -0.719805 0.885504 1.746673 5 1 0 -0.719805 -0.885504 1.746673 6 8 0 -1.507403 0.000000 -0.633214 7 6 0 -1.633159 0.000000 -1.973332 8 6 0 -3.053256 0.000000 -2.413140 9 6 0 -3.322570 0.000000 -3.783404 10 6 0 -4.636135 -0.000000 -4.234566 11 6 0 -5.687320 -0.000000 -3.321632 12 6 0 -5.423906 0.000000 -1.954685 13 6 0 -4.110908 0.000000 -1.498596 14 1 0 -3.897951 0.000000 -0.438750 15 1 0 -6.242782 0.000000 -1.245066 16 1 0 -6.711606 -0.000000 -3.676371 17 1 0 -4.842657 -0.000000 -5.298380 18 1 0 -2.494641 0.000000 -4.480031 19 8 0 -0.685347 0.000000 -2.715778 20 1 0 0.369699 -0.880982 -0.519275 21 1 0 0.369699 0.880982 -0.519275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517633 0.000000 3 H 2.149904 1.092258 0.000000 4 H 2.159069 1.091025 1.772513 0.000000 5 H 2.159069 1.091025 1.772513 1.771008 0.000000 6 O 1.447860 2.400594 3.353070 2.658626 2.658626 7 C 2.362040 3.646643 4.485626 3.931510 3.931510 8 C 3.691204 4.746663 5.708834 4.851098 4.851098 9 C 4.835016 6.034236 6.937594 6.175780 6.175780 10 C 6.077719 7.155825 8.121226 7.203956 7.203956 11 C 6.390125 7.226519 8.268142 7.151786 7.151786 12 C 5.580982 6.198137 7.274127 6.050847 6.050847 13 C 4.191030 4.856618 5.920273 4.776554 4.776554 14 H 3.762934 4.121734 5.211484 3.957373 3.957373 15 H 6.195506 6.589111 7.680974 6.343335 6.343335 16 H 7.457708 8.244774 9.299528 8.129896 8.129896 17 H 6.977433 8.133721 9.065765 8.210652 8.210652 18 H 4.936591 6.293134 7.085753 6.534984 6.534984 19 O 2.634023 4.123983 4.744498 4.549591 4.549591 20 H 1.090458 2.168977 2.507014 3.072785 2.514271 21 H 1.090458 2.168977 2.507014 2.514271 3.072785 6 7 8 9 10 6 O 0.000000 7 C 1.346005 0.000000 8 C 2.357498 1.486643 0.000000 9 C 3.635729 2.475979 1.396480 0.000000 10 C 4.770608 3.759128 2.413110 1.388885 0.000000 11 C 4.969838 4.272486 2.786333 2.409414 1.392278 12 C 4.133435 3.790793 2.414573 2.785647 2.412144 13 C 2.743560 2.522819 1.398220 2.416987 2.785928 14 H 2.398445 2.735731 2.147493 3.393785 3.866929 15 H 4.774743 4.666797 3.396685 3.869212 3.393880 16 H 6.028642 5.356395 3.870307 3.390726 2.149224 17 H 5.734779 4.621344 3.395080 2.146117 1.083675 18 H 3.971479 2.650603 2.141049 1.082014 2.155516 19 O 2.238939 1.203983 2.387171 2.845131 4.232664 20 H 2.076686 2.627137 4.009922 5.006348 6.295863 21 H 2.076686 2.627137 4.009922 5.006348 6.295863 11 12 13 14 15 11 C 0.000000 12 C 1.392095 0.000000 13 C 2.410090 1.389958 0.000000 14 H 3.393059 2.150953 1.081029 0.000000 15 H 2.149573 1.083567 2.146896 2.479592 0.000000 16 H 1.083975 2.149970 3.392099 4.289387 2.476094 17 H 2.149649 3.393839 3.869602 4.950604 4.288322 18 H 3.396334 3.867553 3.391353 4.277994 4.951117 19 O 5.038531 4.799292 3.635382 3.937726 5.748745 20 H 6.731777 6.033440 4.670229 4.358378 6.710276 21 H 6.731777 6.033440 4.670229 4.358378 6.710276 16 17 18 19 20 16 H 0.000000 17 H 2.474649 0.000000 18 H 4.292862 2.486538 0.000000 19 O 6.102339 4.894186 2.527080 0.000000 20 H 7.803094 7.126334 4.966706 2.591115 0.000000 21 H 7.803094 7.126334 4.966706 2.591115 1.761963 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078284 2.802187 0.000000 2 6 0 -0.166937 4.015717 0.000000 3 1 0 -0.765682 4.929243 0.000000 4 1 0 0.470411 4.018331 0.885504 5 1 0 0.470411 4.018331 -0.885504 6 8 0 -0.247395 1.616471 0.000000 7 6 0 -0.912029 0.446005 0.000000 8 6 0 -0.000000 -0.728010 -0.000000 9 6 0 -0.564237 -2.005426 -0.000000 10 6 0 0.253968 -3.127718 -0.000000 11 6 0 1.638560 -2.981623 -0.000000 12 6 0 2.205732 -1.710307 -0.000000 13 6 0 1.390815 -0.584300 -0.000000 14 1 0 1.823416 0.406397 -0.000000 15 1 0 3.283440 -1.597775 -0.000000 16 1 0 2.274896 -3.859164 -0.000000 17 1 0 -0.186181 -4.117981 -0.000000 18 1 0 -1.641922 -2.102122 -0.000000 19 8 0 -2.114224 0.380430 0.000000 20 1 0 -1.720687 2.785192 -0.880982 21 1 0 -1.720687 2.785192 0.880982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7887234 0.6066124 0.5013435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.0852661318 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.42D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.000000 -0.000000 -0.005476 Ang= -0.63 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.600071981 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.001530841 0.000000000 0.004442859 2 6 -0.002357610 -0.000000000 -0.003082926 3 1 -0.000203128 -0.000000000 -0.000368735 4 1 0.000173625 0.000214941 0.000857773 5 1 0.000173625 -0.000214941 0.000857773 6 8 0.002559006 0.000000000 0.004653381 7 6 -0.004117584 0.000000000 0.003682118 8 6 -0.002642573 -0.000000000 0.000017370 9 6 -0.000967985 -0.000000000 -0.000114674 10 6 0.000405927 0.000000000 -0.000122771 11 6 -0.000127131 -0.000000000 0.000040450 12 6 0.000487854 0.000000000 -0.000026054 13 6 -0.000594386 -0.000000000 -0.001129079 14 1 -0.000212417 -0.000000000 0.000049263 15 1 0.000211974 0.000000000 0.000051206 16 1 0.000121176 0.000000000 0.000156677 17 1 0.000206937 0.000000000 0.000185134 18 1 0.000441624 0.000000000 0.000237646 19 8 0.006077416 -0.000000000 -0.007989428 20 1 -0.000583595 -0.000278070 -0.001198992 21 1 -0.000583595 0.000278070 -0.001198992 ------------------------------------------------------------------- Cartesian Forces: Max 0.007989428 RMS 0.001837008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009711086 RMS 0.001373289 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-03 DEPred=-4.66D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7817D-01 Trust test= 8.09D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01292 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05039 Eigenvalues --- 0.05504 0.05560 0.05594 0.10975 0.13527 Eigenvalues --- 0.15851 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16086 0.21912 0.22000 Eigenvalues --- 0.22134 0.22929 0.23781 0.25000 0.25164 Eigenvalues --- 0.26034 0.28279 0.29138 0.32680 0.34741 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34847 0.37058 Eigenvalues --- 0.38276 0.38458 0.41764 0.41790 0.41794 Eigenvalues --- 0.45446 0.82186 RFO step: Lambda=-3.61260292D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08555. Iteration 1 RMS(Cart)= 0.00863965 RMS(Int)= 0.00005830 Iteration 2 RMS(Cart)= 0.00007564 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002822 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86791 -0.00166 0.00118 -0.00735 -0.00616 2.86175 R2 2.73606 -0.00163 0.00221 -0.00869 -0.00648 2.72958 R3 2.06067 0.00037 -0.00008 0.00105 0.00097 2.06164 R4 2.06067 0.00037 -0.00008 0.00105 0.00097 2.06164 R5 2.06407 -0.00033 -0.00027 -0.00051 -0.00079 2.06328 R6 2.06174 0.00038 -0.00006 0.00109 0.00103 2.06277 R7 2.06174 0.00038 -0.00006 0.00109 0.00103 2.06277 R8 2.54358 0.00501 0.01024 -0.00146 0.00878 2.55236 R9 2.80935 0.00274 0.00083 0.00569 0.00652 2.81587 R10 2.27520 0.00971 0.00350 0.00682 0.01031 2.28551 R11 2.63896 -0.00024 0.00046 -0.00194 -0.00148 2.63749 R12 2.64225 -0.00046 0.00065 -0.00253 -0.00189 2.64036 R13 2.62461 -0.00066 0.00120 -0.00374 -0.00254 2.62207 R14 2.04471 0.00018 0.00028 -0.00008 0.00020 2.04491 R15 2.63103 -0.00001 0.00139 -0.00237 -0.00098 2.63005 R16 2.04785 -0.00022 0.00013 -0.00094 -0.00081 2.04704 R17 2.63068 -0.00015 0.00118 -0.00248 -0.00130 2.62937 R18 2.04842 -0.00017 0.00017 -0.00082 -0.00065 2.04777 R19 2.62664 -0.00067 0.00119 -0.00374 -0.00255 2.62409 R20 2.04764 -0.00013 0.00018 -0.00074 -0.00056 2.04708 R21 2.04285 0.00001 0.00047 -0.00075 -0.00029 2.04256 A1 1.88623 -0.00151 -0.00115 -0.00754 -0.00864 1.87759 A2 1.94575 0.00135 -0.00047 0.01219 0.01164 1.95738 A3 1.94575 0.00135 -0.00047 0.01219 0.01164 1.95738 A4 1.90214 -0.00034 0.00009 -0.00802 -0.00788 1.89426 A5 1.90214 -0.00034 0.00009 -0.00802 -0.00788 1.89426 A6 1.88116 -0.00056 0.00190 -0.00159 0.00014 1.88130 A7 1.91728 -0.00088 -0.00173 -0.00521 -0.00691 1.91037 A8 1.93127 0.00107 -0.00039 0.00816 0.00774 1.93901 A9 1.93127 0.00107 -0.00039 0.00816 0.00774 1.93901 A10 1.89465 -0.00031 0.00094 -0.00519 -0.00423 1.89042 A11 1.89465 -0.00031 0.00094 -0.00519 -0.00423 1.89042 A12 1.89386 -0.00068 0.00069 -0.00116 -0.00055 1.89331 A13 2.01393 0.00337 -0.00068 0.01089 0.01022 2.02415 A14 1.96470 0.00009 0.00423 -0.00679 -0.00256 1.96214 A15 2.14172 0.00285 -0.00194 0.01331 0.01138 2.15310 A16 2.17677 -0.00294 -0.00229 -0.00653 -0.00882 2.16795 A17 2.06520 -0.00161 0.00077 -0.00722 -0.00645 2.05875 A18 2.12830 0.00188 -0.00192 0.00953 0.00761 2.13591 A19 2.08969 -0.00027 0.00115 -0.00231 -0.00116 2.08853 A20 2.09570 0.00041 -0.00083 0.00245 0.00162 2.09732 A21 2.07621 -0.00068 0.00120 -0.00526 -0.00406 2.07216 A22 2.11127 0.00027 -0.00037 0.00281 0.00244 2.11371 A23 2.09563 -0.00023 0.00019 -0.00103 -0.00084 2.09478 A24 2.09338 -0.00005 -0.00032 -0.00026 -0.00059 2.09280 A25 2.09417 0.00029 0.00014 0.00129 0.00143 2.09560 A26 2.09555 -0.00017 0.00013 -0.00069 -0.00055 2.09500 A27 2.09307 0.00020 0.00001 0.00088 0.00089 2.09396 A28 2.09457 -0.00003 -0.00014 -0.00019 -0.00033 2.09423 A29 2.09549 0.00017 -0.00029 0.00103 0.00074 2.09623 A30 2.09447 0.00009 0.00020 0.00049 0.00069 2.09516 A31 2.09323 -0.00027 0.00010 -0.00152 -0.00143 2.09180 A32 2.09430 0.00009 -0.00034 0.00055 0.00021 2.09451 A33 2.08547 0.00018 0.00049 0.00038 0.00088 2.08635 A34 2.10341 -0.00027 -0.00015 -0.00094 -0.00108 2.10233 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04989 -0.00028 -0.00017 -0.00463 -0.00483 -1.05472 D3 1.04989 0.00028 0.00017 0.00463 0.00483 1.05472 D4 1.05160 0.00057 0.00089 0.00738 0.00832 1.05992 D5 -3.13988 0.00030 0.00071 0.00275 0.00349 -3.13639 D6 -1.04009 0.00085 0.00106 0.01200 0.01315 -1.02695 D7 -1.05160 -0.00057 -0.00089 -0.00738 -0.00832 -1.05992 D8 1.04009 -0.00085 -0.00106 -0.01200 -0.01315 1.02695 D9 3.13988 -0.00030 -0.00071 -0.00275 -0.00349 3.13639 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02434 0.00053 -0.00120 0.00549 0.00430 -1.02004 D12 1.02434 -0.00053 0.00120 -0.00549 -0.00430 1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009711 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.049794 0.001800 NO RMS Displacement 0.008664 0.001200 NO Predicted change in Energy=-2.180509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138486 0.000000 -0.135009 2 6 0 -0.210964 0.000000 1.377627 3 1 0 0.799945 0.000000 1.790156 4 1 0 -0.731743 0.885771 1.746029 5 1 0 -0.731743 -0.885771 1.746029 6 8 0 -1.493018 0.000000 -0.636632 7 6 0 -1.626085 0.000000 -1.980714 8 6 0 -3.052819 0.000000 -2.410608 9 6 0 -3.323658 0.000000 -3.779776 10 6 0 -4.635775 -0.000000 -4.231017 11 6 0 -5.686158 -0.000000 -3.317948 12 6 0 -5.421502 0.000000 -1.951945 13 6 0 -4.109657 0.000000 -1.496651 14 1 0 -3.897593 0.000000 -0.436780 15 1 0 -6.238950 0.000000 -1.241133 16 1 0 -6.710594 -0.000000 -3.671203 17 1 0 -4.841174 -0.000000 -5.294613 18 1 0 -2.493676 0.000000 -4.474122 19 8 0 -0.686406 0.000000 -2.742128 20 1 0 0.374690 -0.881442 -0.522221 21 1 0 0.374690 0.881442 -0.522221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 H 2.141708 1.091841 0.000000 4 H 2.162140 1.091569 1.769917 0.000000 5 H 2.162140 1.091569 1.769917 1.771543 0.000000 6 O 1.444432 2.387656 3.338709 2.653527 2.653527 7 C 2.370565 3.644314 4.483869 3.933580 3.933580 8 C 3.697525 4.735701 5.700018 4.842481 4.842481 9 C 4.840418 6.023925 6.930241 6.167425 6.167425 10 C 6.083000 7.143937 8.111817 7.193826 7.193826 11 C 6.395918 7.212918 8.256044 7.139656 7.139656 12 C 5.586727 6.183507 7.260146 6.037669 6.037669 13 C 4.198127 4.843685 5.908239 4.765487 4.765487 14 H 3.771201 4.108930 5.198664 3.946119 3.946119 15 H 6.199933 6.572254 7.663860 6.327484 6.327484 16 H 7.463061 8.230181 9.286261 8.116505 8.116505 17 H 6.981174 8.121431 9.056279 8.200162 8.200162 18 H 4.937087 6.281221 7.077367 6.525280 6.525280 19 O 2.664074 4.147099 4.769784 4.574954 4.574954 20 H 1.090973 2.174708 2.510950 3.080941 2.523722 21 H 1.090973 2.174708 2.510950 2.523722 3.080941 6 7 8 9 10 6 O 0.000000 7 C 1.350653 0.000000 8 C 2.362196 1.490094 0.000000 9 C 3.637389 2.473535 1.395698 0.000000 10 C 4.774571 3.757938 2.412393 1.387541 0.000000 11 C 4.977136 4.274622 2.785273 2.407217 1.391762 12 C 4.142830 3.795526 2.412682 2.782430 2.410713 13 C 2.754348 2.530306 1.397220 2.414633 2.784521 14 H 2.412866 2.746540 2.147007 3.391905 3.865378 15 H 4.784275 4.671777 3.393980 3.865699 3.392577 16 H 6.035870 5.358170 3.868904 3.388676 2.149016 17 H 5.736457 4.617221 3.393479 2.144199 1.083248 18 H 3.965810 2.640037 2.137927 1.082122 2.155850 19 O 2.254714 1.209441 2.389521 2.834045 4.220699 20 H 2.068420 2.628163 4.011329 5.006633 6.295781 21 H 2.068420 2.628163 4.011329 5.006633 6.295781 11 12 13 14 15 11 C 0.000000 12 C 1.391405 0.000000 13 C 2.408834 1.388607 0.000000 14 H 3.391179 2.148959 1.080878 0.000000 15 H 2.149125 1.083270 2.144569 2.475668 0.000000 16 H 1.083632 2.148862 3.390214 4.286545 2.475417 17 H 2.149698 3.392670 3.867769 4.948625 4.287712 18 H 3.395391 3.864394 3.387732 4.274472 4.947655 19 O 5.032801 4.800575 3.642782 3.953018 5.751845 20 H 6.732526 6.034641 4.672882 4.363100 6.710738 21 H 6.732526 6.034641 4.672882 4.363100 6.710738 16 17 18 19 20 16 H 0.000000 17 H 2.475922 0.000000 18 H 4.292677 2.486756 0.000000 19 O 6.095410 4.876195 2.503203 0.000000 20 H 7.803479 7.124458 4.962054 2.613590 0.000000 21 H 7.803479 7.124458 4.962054 2.613590 1.762883 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067766 2.814901 0.000000 2 6 0 -0.135956 4.008655 0.000000 3 1 0 -0.723716 4.928793 0.000000 4 1 0 0.501956 4.009150 0.885771 5 1 0 0.501956 4.009150 -0.885771 6 8 0 -0.250721 1.623759 0.000000 7 6 0 -0.917401 0.449109 0.000000 8 6 0 0.000000 -0.725094 -0.000000 9 6 0 -0.568615 -1.999712 -0.000000 10 6 0 0.242848 -3.125232 -0.000000 11 6 0 1.627563 -2.985355 -0.000000 12 6 0 2.199403 -1.716889 -0.000000 13 6 0 1.390500 -0.588215 -0.000000 14 1 0 1.828697 0.399854 0.000000 15 1 0 3.277171 -1.607846 -0.000000 16 1 0 2.260567 -3.864880 -0.000000 17 1 0 -0.202942 -4.112499 -0.000000 18 1 0 -1.647123 -2.088075 -0.000000 19 8 0 -2.124202 0.369245 -0.000000 20 1 0 -1.710318 2.794655 -0.881442 21 1 0 -1.710318 2.794655 0.881442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663640 0.6076983 0.5013580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.7964216005 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.44D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001950 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.600255722 A.U. after 10 cycles NFock= 10 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 0.000233185 0.000000000 0.001195972 2 6 0.000294944 -0.000000000 -0.000835210 3 1 0.000165352 0.000000000 0.000389770 4 1 0.000091606 0.000007229 -0.000064814 5 1 0.000091606 -0.000007229 -0.000064814 6 8 -0.000435109 -0.000000000 -0.001966999 7 6 -0.000818658 0.000000000 0.001006638 8 6 -0.000239453 0.000000000 0.000173536 9 6 0.000157727 -0.000000000 -0.000574393 10 6 -0.000060406 -0.000000000 -0.000501023 11 6 -0.000509003 -0.000000000 -0.000159827 12 6 -0.000347878 -0.000000000 0.000185759 13 6 0.000522528 0.000000000 0.000066125 14 1 -0.000056566 0.000000000 0.000243620 15 1 -0.000038484 0.000000000 0.000102044 16 1 -0.000086108 -0.000000000 0.000023783 17 1 0.000015130 -0.000000000 -0.000083510 18 1 0.000138878 0.000000000 0.000021018 19 8 0.000306624 0.000000000 0.000669247 20 1 0.000287043 -0.000126794 0.000086540 21 1 0.000287043 0.000126794 0.000086540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966999 RMS 0.000408121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636319 RMS 0.000346769 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-2.18D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3590D-01 Trust test= 8.43D-01 RLast= 4.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01291 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05079 Eigenvalues --- 0.05391 0.05616 0.05645 0.10850 0.13494 Eigenvalues --- 0.15391 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16260 0.21635 0.22000 Eigenvalues --- 0.22253 0.22520 0.23715 0.24969 0.25522 Eigenvalues --- 0.26377 0.28006 0.29083 0.34034 0.34748 Eigenvalues --- 0.34784 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35191 0.38257 Eigenvalues --- 0.38433 0.39922 0.41723 0.41788 0.41915 Eigenvalues --- 0.47559 0.81860 RFO step: Lambda=-2.41480378D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12437. Iteration 1 RMS(Cart)= 0.00575167 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 2.59D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 -0.00061 0.00077 -0.00297 -0.00220 2.85955 R2 2.72958 0.00164 0.00081 0.00297 0.00378 2.73336 R3 2.06164 0.00021 -0.00012 0.00068 0.00055 2.06220 R4 2.06164 0.00021 -0.00012 0.00068 0.00055 2.06220 R5 2.06328 0.00030 0.00010 0.00058 0.00068 2.06396 R6 2.06277 -0.00006 -0.00013 0.00004 -0.00009 2.06268 R7 2.06277 -0.00006 -0.00013 0.00004 -0.00009 2.06268 R8 2.55236 -0.00107 -0.00109 -0.00132 -0.00242 2.54995 R9 2.81587 0.00063 -0.00081 0.00263 0.00182 2.81769 R10 2.28551 -0.00018 -0.00128 0.00143 0.00014 2.28565 R11 2.63749 0.00077 0.00018 0.00111 0.00130 2.63878 R12 2.64036 0.00011 0.00023 -0.00030 -0.00006 2.64030 R13 2.62207 0.00052 0.00032 0.00045 0.00077 2.62284 R14 2.04491 0.00009 -0.00003 0.00023 0.00020 2.04511 R15 2.63005 0.00058 0.00012 0.00092 0.00104 2.63109 R16 2.04704 0.00008 0.00010 0.00001 0.00011 2.04715 R17 2.62937 0.00054 0.00016 0.00073 0.00090 2.63027 R18 2.04777 0.00007 0.00008 0.00003 0.00011 2.04788 R19 2.62409 0.00059 0.00032 0.00057 0.00089 2.62498 R20 2.04708 0.00010 0.00007 0.00010 0.00017 2.04725 R21 2.04256 0.00023 0.00004 0.00049 0.00052 2.04309 A1 1.87759 0.00055 0.00107 0.00077 0.00184 1.87942 A2 1.95738 -0.00028 -0.00145 0.00034 -0.00109 1.95629 A3 1.95738 -0.00028 -0.00145 0.00034 -0.00109 1.95629 A4 1.89426 -0.00003 0.00098 -0.00033 0.00064 1.89490 A5 1.89426 -0.00003 0.00098 -0.00033 0.00064 1.89490 A6 1.88130 0.00008 -0.00002 -0.00082 -0.00082 1.88048 A7 1.91037 0.00045 0.00086 0.00104 0.00190 1.91227 A8 1.93901 -0.00013 -0.00096 0.00069 -0.00026 1.93874 A9 1.93901 -0.00013 -0.00096 0.00069 -0.00026 1.93874 A10 1.89042 -0.00016 0.00053 -0.00142 -0.00089 1.88953 A11 1.89042 -0.00016 0.00053 -0.00142 -0.00089 1.88953 A12 1.89331 0.00011 0.00007 0.00028 0.00036 1.89367 A13 2.02415 0.00010 -0.00127 0.00161 0.00034 2.02449 A14 1.96214 0.00131 0.00032 0.00396 0.00428 1.96641 A15 2.15310 -0.00147 -0.00142 -0.00304 -0.00446 2.14864 A16 2.16795 0.00016 0.00110 -0.00091 0.00018 2.16813 A17 2.05875 -0.00010 0.00080 -0.00151 -0.00071 2.05804 A18 2.13591 0.00010 -0.00095 0.00161 0.00067 2.13657 A19 2.08853 -0.00000 0.00014 -0.00010 0.00004 2.08857 A20 2.09732 0.00006 -0.00020 0.00042 0.00022 2.09754 A21 2.07216 -0.00014 0.00050 -0.00133 -0.00082 2.07133 A22 2.11371 0.00008 -0.00030 0.00091 0.00061 2.11432 A23 2.09478 -0.00009 0.00010 -0.00038 -0.00027 2.09451 A24 2.09280 0.00001 0.00007 -0.00020 -0.00013 2.09267 A25 2.09560 0.00008 -0.00018 0.00058 0.00040 2.09600 A26 2.09500 -0.00007 0.00007 -0.00028 -0.00021 2.09479 A27 2.09396 0.00008 -0.00011 0.00053 0.00042 2.09438 A28 2.09423 -0.00002 0.00004 -0.00026 -0.00021 2.09402 A29 2.09623 0.00010 -0.00009 0.00046 0.00037 2.09660 A30 2.09516 0.00000 -0.00009 0.00025 0.00017 2.09532 A31 2.09180 -0.00010 0.00018 -0.00072 -0.00054 2.09126 A32 2.09451 -0.00001 -0.00003 -0.00012 -0.00015 2.09436 A33 2.08635 0.00011 -0.00011 0.00080 0.00069 2.08704 A34 2.10233 -0.00010 0.00013 -0.00068 -0.00054 2.10179 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05472 0.00002 0.00060 -0.00065 -0.00005 -1.05477 D3 1.05472 -0.00002 -0.00060 0.00065 0.00005 1.05477 D4 1.05992 -0.00015 -0.00103 -0.00029 -0.00133 1.05859 D5 -3.13639 -0.00013 -0.00043 -0.00094 -0.00137 -3.13777 D6 -1.02695 -0.00017 -0.00163 0.00036 -0.00128 -1.02823 D7 -1.05992 0.00015 0.00103 0.00029 0.00133 -1.05859 D8 1.02695 0.00017 0.00163 -0.00036 0.00128 1.02823 D9 3.13639 0.00013 0.00043 0.00094 0.00137 3.13777 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02004 -0.00003 -0.00053 0.00067 0.00014 -1.01991 D12 1.02004 0.00003 0.00053 -0.00067 -0.00014 1.01991 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.018451 0.001800 NO RMS Displacement 0.005751 0.001200 NO Predicted change in Energy=-1.579528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136437 0.000000 -0.133718 2 6 0 -0.202846 0.000000 1.378031 3 1 0 0.809251 0.000000 1.788595 4 1 0 -0.722130 0.885847 1.748216 5 1 0 -0.722130 -0.885847 1.748216 6 8 0 -1.493918 0.000000 -0.633129 7 6 0 -1.630194 0.000000 -1.975605 8 6 0 -3.057075 0.000000 -2.408335 9 6 0 -3.324620 0.000000 -3.778849 10 6 0 -4.635890 -0.000000 -4.233790 11 6 0 -5.688920 -0.000000 -3.322929 12 6 0 -5.427230 0.000000 -1.955872 13 6 0 -4.116133 0.000000 -1.497003 14 1 0 -3.907357 0.000000 -0.436197 15 1 0 -6.246214 0.000000 -1.246695 16 1 0 -6.712695 -0.000000 -3.678273 17 1 0 -4.838273 -0.000000 -5.298022 18 1 0 -2.492251 0.000000 -4.470500 19 8 0 -0.688955 0.000000 -2.735209 20 1 0 0.376672 -0.881414 -0.521908 21 1 0 0.376672 0.881414 -0.521908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513207 0.000000 3 H 2.142338 1.092201 0.000000 4 H 2.160888 1.091521 1.769600 0.000000 5 H 2.160888 1.091521 1.769600 1.771694 0.000000 6 O 1.446432 2.389902 3.342056 2.655407 2.655407 7 C 2.371467 3.644749 4.485543 3.933974 3.933974 8 C 3.701893 4.741644 5.706374 4.849083 4.849083 9 C 4.842674 6.028174 6.934358 6.173016 6.173016 10 C 6.087336 7.151532 8.119032 7.203237 7.203237 11 C 6.403212 7.224682 8.267642 7.153337 7.153337 12 C 5.595778 6.197507 7.274251 6.053342 6.053342 13 C 4.206724 4.855886 5.920689 4.778642 4.778642 14 H 3.783032 4.124903 5.214988 3.962582 3.962582 15 H 6.210321 6.588739 7.680662 6.345843 6.345843 16 H 7.470679 8.242836 9.298727 8.131320 8.131320 17 H 6.984074 8.127537 9.061714 8.208338 8.208338 18 H 4.935335 6.280659 7.076453 6.526138 6.526138 19 O 2.659517 4.141865 4.765441 4.570222 4.570222 20 H 1.091267 2.173131 2.510466 3.079617 2.522072 21 H 1.091267 2.173131 2.510466 2.522072 3.079617 6 7 8 9 10 6 O 0.000000 7 C 1.349375 0.000000 8 C 2.365336 1.491055 0.000000 9 C 3.639646 2.474423 1.396385 0.000000 10 C 4.778780 3.759469 2.413491 1.387948 0.000000 11 C 4.983278 4.276510 2.786232 2.407858 1.392315 12 C 4.149770 3.797087 2.412956 2.782843 2.411458 13 C 2.760849 2.531591 1.397186 2.415226 2.785705 14 H 2.421461 2.748681 2.147628 3.393067 3.866842 15 H 4.791741 4.673216 3.394115 3.866202 3.393505 16 H 6.042229 5.360121 3.869922 3.389568 2.149819 17 H 5.739855 4.618465 3.394548 2.144535 1.083305 18 H 3.965108 2.639629 2.138118 1.082228 2.156668 19 O 2.250934 1.209516 2.390573 2.834769 4.221852 20 H 2.070837 2.630140 4.015734 5.008405 6.299264 21 H 2.070837 2.630140 4.015734 5.008405 6.299264 11 12 13 14 15 11 C 0.000000 12 C 1.391879 0.000000 13 C 2.409910 1.389077 0.000000 14 H 3.392224 2.149284 1.081155 0.000000 15 H 2.149726 1.083359 2.144738 2.475310 0.000000 16 H 1.083691 2.149206 3.391176 4.287304 2.475919 17 H 2.150486 3.393646 3.869009 4.950145 4.289002 18 H 3.396411 3.864900 3.388019 4.275292 4.948247 19 O 5.034388 4.801938 3.643996 3.955195 5.753156 20 H 6.738992 6.043047 4.681132 4.374602 6.720478 21 H 6.738992 6.043047 4.681132 4.374602 6.720478 16 17 18 19 20 16 H 0.000000 17 H 2.477306 0.000000 18 H 4.294156 2.487692 0.000000 19 O 6.097115 4.876971 2.502621 0.000000 20 H 7.810164 7.126276 4.959737 2.609819 0.000000 21 H 7.810164 7.126276 4.959737 2.609819 1.762829 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057059 2.822110 0.000000 2 6 0 -0.125185 4.014337 0.000000 3 1 0 -0.710785 4.936279 0.000000 4 1 0 0.512540 4.014197 0.885847 5 1 0 0.512540 4.014197 -0.885847 6 8 0 -0.241856 1.627285 0.000000 7 6 0 -0.910425 0.455181 0.000000 8 6 0 -0.000000 -0.725654 -0.000000 9 6 0 -0.577978 -1.996808 -0.000000 10 6 0 0.225426 -3.128595 -0.000000 11 6 0 1.611646 -2.998468 -0.000000 12 6 0 2.192383 -1.733529 -0.000000 13 6 0 1.391402 -0.598644 -0.000000 14 1 0 1.837392 0.386236 0.000000 15 1 0 3.270946 -1.631704 -0.000000 16 1 0 2.238818 -3.882234 -0.000000 17 1 0 -0.227758 -4.112553 -0.000000 18 1 0 -1.657261 -2.076593 -0.000000 19 8 0 -2.117802 0.383288 0.000000 20 1 0 -1.700211 2.804007 -0.881414 21 1 0 -1.700211 2.804007 0.881414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7753226 0.6059924 0.5004886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.5754705676 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.44D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 0.002425 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.600271739 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 0.000263508 0.000000000 0.000270593 2 6 -0.000034975 -0.000000000 -0.000204435 3 1 0.000033434 0.000000000 0.000074811 4 1 0.000019363 0.000002054 0.000027034 5 1 0.000019363 -0.000002054 0.000027034 6 8 -0.000452325 -0.000000000 -0.000372666 7 6 -0.000067497 0.000000000 0.000516639 8 6 0.000071348 0.000000000 0.000091186 9 6 0.000045400 -0.000000000 -0.000194095 10 6 0.000034222 -0.000000000 -0.000051989 11 6 -0.000088188 -0.000000000 0.000037880 12 6 -0.000168829 -0.000000000 -0.000043990 13 6 0.000348879 0.000000000 0.000020515 14 1 -0.000009214 0.000000000 0.000089764 15 1 -0.000017555 0.000000000 0.000024811 16 1 -0.000023669 -0.000000000 0.000011745 17 1 -0.000000662 -0.000000000 -0.000026317 18 1 0.000034999 0.000000000 0.000021886 19 8 0.000044847 -0.000000000 -0.000269116 20 1 -0.000026224 0.000022465 -0.000025646 21 1 -0.000026224 -0.000022465 -0.000025646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516639 RMS 0.000133253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286528 RMS 0.000075862 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.60D-05 DEPred=-1.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 8.4853D-01 3.0030D-02 Trust test= 1.01D+00 RLast= 1.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01291 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05066 Eigenvalues --- 0.05380 0.05606 0.05639 0.10703 0.13502 Eigenvalues --- 0.14938 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16205 0.21571 0.21994 Eigenvalues --- 0.22205 0.22407 0.23448 0.24742 0.25362 Eigenvalues --- 0.27032 0.28250 0.30824 0.34360 0.34651 Eigenvalues --- 0.34776 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34854 0.35853 0.37940 Eigenvalues --- 0.38319 0.38600 0.41534 0.41800 0.41814 Eigenvalues --- 0.46520 0.82276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.91653126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04635 -0.04635 Iteration 1 RMS(Cart)= 0.00060226 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.10D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85955 -0.00008 -0.00010 -0.00040 -0.00050 2.85904 R2 2.73336 0.00028 0.00018 0.00092 0.00109 2.73445 R3 2.06220 -0.00002 0.00003 -0.00004 -0.00001 2.06218 R4 2.06220 -0.00002 0.00003 -0.00004 -0.00001 2.06218 R5 2.06396 0.00006 0.00003 0.00018 0.00022 2.06418 R6 2.06268 0.00000 -0.00000 0.00001 0.00001 2.06268 R7 2.06268 0.00000 -0.00000 0.00001 0.00001 2.06268 R8 2.54995 -0.00025 -0.00011 -0.00079 -0.00091 2.54904 R9 2.81769 -0.00021 0.00008 -0.00065 -0.00056 2.81712 R10 2.28565 0.00020 0.00001 0.00035 0.00036 2.28601 R11 2.63878 0.00015 0.00006 0.00037 0.00043 2.63921 R12 2.64030 -0.00010 -0.00000 -0.00027 -0.00027 2.64003 R13 2.62284 0.00007 0.00004 0.00017 0.00020 2.62304 R14 2.04511 0.00001 0.00001 0.00004 0.00005 2.04517 R15 2.63109 0.00016 0.00005 0.00039 0.00044 2.63154 R16 2.04715 0.00003 0.00000 0.00007 0.00007 2.04722 R17 2.63027 0.00005 0.00004 0.00012 0.00017 2.63043 R18 2.04788 0.00002 0.00001 0.00005 0.00005 2.04793 R19 2.62498 0.00019 0.00004 0.00045 0.00049 2.62547 R20 2.04725 0.00003 0.00001 0.00008 0.00009 2.04734 R21 2.04309 0.00009 0.00002 0.00026 0.00029 2.04337 A1 1.87942 0.00008 0.00009 0.00035 0.00043 1.87986 A2 1.95629 0.00001 -0.00005 0.00028 0.00023 1.95652 A3 1.95629 0.00001 -0.00005 0.00028 0.00023 1.95652 A4 1.89490 -0.00005 0.00003 -0.00038 -0.00035 1.89455 A5 1.89490 -0.00005 0.00003 -0.00038 -0.00035 1.89455 A6 1.88048 -0.00001 -0.00004 -0.00019 -0.00023 1.88025 A7 1.91227 0.00007 0.00009 0.00039 0.00047 1.91274 A8 1.93874 0.00002 -0.00001 0.00022 0.00021 1.93895 A9 1.93874 0.00002 -0.00001 0.00022 0.00021 1.93895 A10 1.88953 -0.00005 -0.00004 -0.00040 -0.00044 1.88909 A11 1.88953 -0.00005 -0.00004 -0.00040 -0.00044 1.88909 A12 1.89367 -0.00002 0.00002 -0.00006 -0.00004 1.89363 A13 2.02449 -0.00001 0.00002 0.00006 0.00007 2.02456 A14 1.96641 -0.00016 0.00020 -0.00056 -0.00036 1.96605 A15 2.14864 0.00029 -0.00021 0.00116 0.00095 2.14959 A16 2.16813 -0.00013 0.00001 -0.00060 -0.00059 2.16754 A17 2.05804 0.00008 -0.00003 0.00026 0.00023 2.05827 A18 2.13657 -0.00018 0.00003 -0.00064 -0.00061 2.13597 A19 2.08857 0.00010 0.00000 0.00037 0.00038 2.08895 A20 2.09754 -0.00006 0.00001 -0.00024 -0.00023 2.09731 A21 2.07133 -0.00001 -0.00004 -0.00018 -0.00022 2.07111 A22 2.11432 0.00007 0.00003 0.00043 0.00046 2.11477 A23 2.09451 -0.00000 -0.00001 -0.00000 -0.00001 2.09449 A24 2.09267 -0.00000 -0.00001 -0.00004 -0.00005 2.09262 A25 2.09600 0.00001 0.00002 0.00004 0.00006 2.09607 A26 2.09479 0.00000 -0.00001 0.00004 0.00003 2.09482 A27 2.09438 0.00002 0.00002 0.00012 0.00014 2.09452 A28 2.09402 -0.00002 -0.00001 -0.00016 -0.00017 2.09385 A29 2.09660 -0.00001 0.00002 -0.00001 0.00001 2.09661 A30 2.09532 0.00001 0.00001 0.00007 0.00008 2.09540 A31 2.09126 -0.00000 -0.00002 -0.00006 -0.00009 2.09117 A32 2.09436 -0.00003 -0.00001 -0.00016 -0.00017 2.09419 A33 2.08704 0.00004 0.00003 0.00028 0.00031 2.08735 A34 2.10179 -0.00001 -0.00003 -0.00012 -0.00014 2.10164 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05477 -0.00000 -0.00000 -0.00011 -0.00011 -1.05488 D3 1.05477 0.00000 0.00000 0.00011 0.00011 1.05488 D4 1.05859 0.00000 -0.00006 0.00008 0.00002 1.05861 D5 -3.13777 -0.00000 -0.00006 -0.00004 -0.00010 -3.13787 D6 -1.02823 0.00001 -0.00006 0.00019 0.00013 -1.02810 D7 -1.05859 -0.00000 0.00006 -0.00008 -0.00002 -1.05861 D8 1.02823 -0.00001 0.00006 -0.00019 -0.00013 1.02810 D9 3.13777 0.00000 0.00006 0.00004 0.00010 3.13787 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01991 0.00003 0.00001 0.00032 0.00033 -1.01958 D12 1.01991 -0.00003 -0.00001 -0.00032 -0.00033 1.01958 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-9.582636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136801 0.000000 -0.133489 2 6 0 -0.203376 0.000000 1.377986 3 1 0 0.808583 0.000000 1.789192 4 1 0 -0.722575 0.885837 1.748331 5 1 0 -0.722575 -0.885837 1.748331 6 8 0 -1.494548 0.000000 -0.633848 7 6 0 -1.630133 0.000000 -1.975911 8 6 0 -3.056679 0.000000 -2.408722 9 6 0 -3.324422 0.000000 -3.779428 10 6 0 -4.635950 -0.000000 -4.233950 11 6 0 -5.688830 -0.000000 -3.322558 12 6 0 -5.426671 0.000000 -1.955502 13 6 0 -4.115181 0.000000 -1.496965 14 1 0 -3.906189 0.000000 -0.436048 15 1 0 -6.245402 0.000000 -1.245959 16 1 0 -6.712809 -0.000000 -3.677402 17 1 0 -4.838656 -0.000000 -5.298161 18 1 0 -2.491956 0.000000 -4.471005 19 8 0 -0.689106 0.000000 -2.736079 20 1 0 0.376302 -0.881336 -0.521848 21 1 0 0.376302 0.881336 -0.521848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512941 0.000000 3 H 2.142535 1.092315 0.000000 4 H 2.160806 1.091526 1.769413 0.000000 5 H 2.160806 1.091526 1.769413 1.771673 0.000000 6 O 1.447009 2.390523 3.342983 2.656204 2.656204 7 C 2.371616 3.644759 4.485905 3.934253 3.934253 8 C 3.701672 4.741361 5.706377 4.849107 4.849107 9 C 4.842913 6.028255 6.934787 6.173365 6.173365 10 C 6.087374 7.151332 8.119186 7.203256 7.203256 11 C 6.402749 7.223941 8.267186 7.152783 7.152783 12 C 5.594860 6.196366 7.273316 6.052404 6.052404 13 C 4.205541 4.854644 5.919653 4.777701 4.777701 14 H 3.781511 4.123293 5.213518 3.961264 3.961264 15 H 6.209074 6.587197 7.679248 6.344454 6.344454 16 H 7.470154 8.241946 9.298118 8.130571 8.130571 17 H 6.984359 8.127531 9.062113 8.208524 8.208524 18 H 4.935666 6.280788 7.076979 6.526527 6.526527 19 O 2.660548 4.142640 4.766671 4.571187 4.571187 20 H 1.091261 2.173051 2.510882 3.079633 2.522154 21 H 1.091261 2.173051 2.510882 2.522154 3.079633 6 7 8 9 10 6 O 0.000000 7 C 1.348895 0.000000 8 C 2.364410 1.490758 0.000000 9 C 3.639110 2.474528 1.396611 0.000000 10 C 4.777986 3.759478 2.413618 1.388054 0.000000 11 C 4.982085 4.276269 2.786272 2.408144 1.392549 12 C 4.148296 3.796592 2.412938 2.783192 2.411756 13 C 2.759111 2.530781 1.397042 2.415562 2.786088 14 H 2.419739 2.748019 2.147815 3.393618 3.867378 15 H 4.790125 4.672637 3.394108 3.866599 3.393881 16 H 6.040983 5.359913 3.869992 3.389923 2.150137 17 H 5.739240 4.618653 3.394745 2.144633 1.083344 18 H 3.964669 2.639740 2.138205 1.082256 2.157059 19 O 2.251247 1.209705 2.390097 2.834337 4.221515 20 H 2.071080 2.629987 4.015271 5.008387 6.299136 21 H 2.071080 2.629987 4.015271 5.008387 6.299136 11 12 13 14 15 11 C 0.000000 12 C 1.391966 0.000000 13 C 2.410220 1.389338 0.000000 14 H 3.392602 2.149559 1.081306 0.000000 15 H 2.149892 1.083407 2.144958 2.475454 0.000000 16 H 1.083719 2.149208 3.391457 4.287598 2.475961 17 H 2.150768 3.393985 3.869432 4.950720 4.289437 18 H 3.396901 3.865269 3.388181 4.275620 4.948664 19 O 5.034004 4.801439 3.643267 3.954713 5.752641 20 H 6.738438 6.042069 4.679853 4.373081 6.719230 21 H 6.738438 6.042069 4.679853 4.373081 6.719230 16 17 18 19 20 16 H 0.000000 17 H 2.477763 0.000000 18 H 4.294812 2.488209 0.000000 19 O 6.096810 4.876784 2.502046 0.000000 20 H 7.809594 7.126408 4.959787 2.610491 0.000000 21 H 7.809594 7.126408 4.959787 2.610491 1.762671 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058228 2.821576 -0.000000 2 6 0 -0.127098 4.014047 -0.000000 3 1 0 -0.712771 4.936077 -0.000000 4 1 0 0.510649 4.014471 0.885837 5 1 0 0.510649 4.014471 -0.885837 6 8 0 -0.242635 1.626317 -0.000000 7 6 0 -0.910819 0.454546 -0.000000 8 6 0 0.000000 -0.725610 0.000000 9 6 0 -0.577159 -1.997384 0.000000 10 6 0 0.227381 -3.128494 0.000000 11 6 0 1.613710 -2.997010 0.000000 12 6 0 2.193298 -1.731448 0.000000 13 6 0 1.391118 -0.597090 0.000000 14 1 0 1.836400 0.388276 -0.000000 15 1 0 3.271806 -1.628525 0.000000 16 1 0 2.241871 -3.880107 0.000000 17 1 0 -0.224932 -4.112895 0.000000 18 1 0 -1.656430 -2.077705 0.000000 19 8 0 -2.118307 0.381341 -0.000000 20 1 0 -1.701462 2.802941 -0.881336 21 1 0 -1.701462 2.802941 0.881336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7744293 0.6061418 0.5005612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.5796559675 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.44D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000307 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.600272655 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000155156 -0.000000000 0.000008708 2 6 -0.000041972 -0.000000000 -0.000019288 3 1 -0.000004839 -0.000000000 -0.000013479 4 1 -0.000000857 0.000001504 0.000011364 5 1 -0.000000857 -0.000001504 0.000011364 6 8 -0.000016828 -0.000000000 0.000013617 7 6 0.000026332 0.000000000 0.000056032 8 6 -0.000024762 -0.000000000 -0.000055590 9 6 -0.000070758 -0.000000000 -0.000026841 10 6 0.000047020 0.000000000 0.000049067 11 6 0.000036698 0.000000000 0.000058714 12 6 -0.000040137 -0.000000000 -0.000060581 13 6 0.000033688 0.000000000 0.000004786 14 1 -0.000017382 -0.000000000 -0.000030806 15 1 -0.000000177 -0.000000000 -0.000007246 16 1 0.000004639 0.000000000 -0.000001907 17 1 -0.000008266 -0.000000000 0.000003434 18 1 -0.000007175 0.000000000 0.000016187 19 8 0.000010278 0.000000000 0.000001994 20 1 -0.000039900 0.000013209 -0.000009764 21 1 -0.000039900 -0.000013209 -0.000009764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155156 RMS 0.000031343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084358 RMS 0.000019173 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.15D-07 DEPred=-9.58D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.77D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01291 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05063 Eigenvalues --- 0.05375 0.05603 0.05606 0.10164 0.13504 Eigenvalues --- 0.14782 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16019 0.16365 0.21426 0.22001 Eigenvalues --- 0.22313 0.22538 0.23371 0.23955 0.25514 Eigenvalues --- 0.26693 0.28384 0.31317 0.34300 0.34768 Eigenvalues --- 0.34791 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.35198 0.36059 0.37974 Eigenvalues --- 0.38306 0.40892 0.41243 0.41759 0.42460 Eigenvalues --- 0.47788 0.82147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.44078285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07303 -0.07926 0.00622 Iteration 1 RMS(Cart)= 0.00024892 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85904 -0.00001 -0.00002 -0.00005 -0.00007 2.85897 R2 2.73445 0.00002 0.00006 0.00011 0.00017 2.73462 R3 2.06218 -0.00003 -0.00000 -0.00007 -0.00007 2.06211 R4 2.06218 -0.00003 -0.00000 -0.00007 -0.00007 2.06211 R5 2.06418 -0.00001 0.00001 -0.00002 -0.00001 2.06417 R6 2.06268 0.00001 0.00000 0.00001 0.00001 2.06270 R7 2.06268 0.00001 0.00000 0.00001 0.00001 2.06270 R8 2.54904 -0.00001 -0.00005 -0.00004 -0.00009 2.54895 R9 2.81712 0.00006 -0.00005 0.00023 0.00018 2.81730 R10 2.28601 0.00001 0.00003 0.00002 0.00005 2.28606 R11 2.63921 -0.00001 0.00002 -0.00000 0.00002 2.63923 R12 2.64003 -0.00001 -0.00002 -0.00001 -0.00003 2.64000 R13 2.62304 -0.00006 0.00001 -0.00013 -0.00012 2.62292 R14 2.04517 -0.00002 0.00000 -0.00004 -0.00004 2.04513 R15 2.63154 -0.00003 0.00003 -0.00005 -0.00003 2.63151 R16 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04723 R17 2.63043 -0.00008 0.00001 -0.00018 -0.00017 2.63026 R18 2.04793 -0.00000 0.00000 -0.00001 -0.00000 2.04793 R19 2.62547 0.00001 0.00003 0.00005 0.00008 2.62555 R20 2.04734 -0.00000 0.00001 -0.00001 -0.00000 2.04734 R21 2.04337 -0.00003 0.00002 -0.00008 -0.00007 2.04330 A1 1.87986 -0.00003 0.00002 -0.00019 -0.00017 1.87969 A2 1.95652 0.00003 0.00002 0.00021 0.00024 1.95675 A3 1.95652 0.00003 0.00002 0.00021 0.00024 1.95675 A4 1.89455 -0.00001 -0.00003 -0.00021 -0.00024 1.89431 A5 1.89455 -0.00001 -0.00003 -0.00021 -0.00024 1.89431 A6 1.88025 -0.00000 -0.00001 0.00016 0.00015 1.88039 A7 1.91274 -0.00002 0.00002 -0.00012 -0.00010 1.91264 A8 1.93895 0.00002 0.00002 0.00010 0.00012 1.93907 A9 1.93895 0.00002 0.00002 0.00010 0.00012 1.93907 A10 1.88909 0.00000 -0.00003 -0.00003 -0.00006 1.88903 A11 1.88909 0.00000 -0.00003 -0.00003 -0.00006 1.88903 A12 1.89363 -0.00001 -0.00001 -0.00002 -0.00002 1.89361 A13 2.02456 -0.00006 0.00000 -0.00022 -0.00022 2.02435 A14 1.96605 0.00005 -0.00005 0.00025 0.00020 1.96625 A15 2.14959 -0.00004 0.00010 -0.00019 -0.00009 2.14950 A16 2.16754 -0.00002 -0.00004 -0.00007 -0.00011 2.16743 A17 2.05827 0.00003 0.00002 0.00010 0.00012 2.05839 A18 2.13597 -0.00000 -0.00005 -0.00001 -0.00006 2.13591 A19 2.08895 -0.00003 0.00003 -0.00009 -0.00006 2.08889 A20 2.09731 0.00000 -0.00002 0.00001 -0.00001 2.09730 A21 2.07111 -0.00001 -0.00001 -0.00006 -0.00008 2.07103 A22 2.11477 0.00001 0.00003 0.00005 0.00008 2.11485 A23 2.09449 0.00002 0.00000 0.00005 0.00005 2.09455 A24 2.09262 0.00000 -0.00000 0.00003 0.00002 2.09265 A25 2.09607 -0.00002 0.00000 -0.00008 -0.00008 2.09599 A26 2.09482 0.00001 0.00000 0.00002 0.00002 2.09484 A27 2.09452 -0.00001 0.00001 -0.00002 -0.00002 2.09450 A28 2.09385 -0.00000 -0.00001 0.00001 -0.00000 2.09385 A29 2.09661 -0.00001 -0.00000 -0.00005 -0.00005 2.09656 A30 2.09540 0.00000 0.00000 -0.00001 -0.00000 2.09540 A31 2.09117 0.00001 -0.00000 0.00005 0.00005 2.09122 A32 2.09419 0.00001 -0.00001 0.00005 0.00004 2.09423 A33 2.08735 0.00001 0.00002 0.00005 0.00007 2.08742 A34 2.10164 -0.00002 -0.00001 -0.00010 -0.00011 2.10153 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05488 -0.00000 -0.00001 -0.00006 -0.00007 -1.05495 D3 1.05488 0.00000 0.00001 0.00006 0.00007 1.05495 D4 1.05861 0.00002 0.00001 0.00026 0.00027 1.05888 D5 -3.13787 0.00001 0.00000 0.00020 0.00020 -3.13767 D6 -1.02810 0.00002 0.00002 0.00032 0.00033 -1.02776 D7 -1.05861 -0.00002 -0.00001 -0.00026 -0.00027 -1.05888 D8 1.02810 -0.00002 -0.00002 -0.00032 -0.00033 1.02776 D9 3.13787 -0.00001 -0.00000 -0.00020 -0.00020 3.13767 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01958 0.00001 0.00002 0.00002 0.00005 -1.01953 D12 1.01958 -0.00001 -0.00002 -0.00002 -0.00005 1.01953 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-7.204299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,6) 1.447 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3489 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4908 -DE/DX = 0.0001 ! ! R10 R(7,19) 1.2097 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3966 -DE/DX = 0.0 ! ! R12 R(8,13) 1.397 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3881 -DE/DX = -0.0001 ! ! R14 R(9,18) 1.0823 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,12) 1.392 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0834 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7079 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.1002 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1002 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.5497 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.5497 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5921 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0936 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0936 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2367 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2367 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4969 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9988 -DE/DX = -0.0001 ! ! A14 A(6,7,8) 112.6465 -DE/DX = 0.0001 ! ! A15 A(6,7,19) 123.1626 -DE/DX = 0.0 ! ! A16 A(8,7,19) 124.1908 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.9302 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3818 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.6879 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.1668 -DE/DX = 0.0 ! ! A21 A(8,9,18) 118.6658 -DE/DX = 0.0 ! ! A22 A(10,9,18) 121.1674 -DE/DX = 0.0 ! ! A23 A(9,10,11) 120.0057 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.8985 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.0958 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0243 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.0069 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9688 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.127 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0576 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.8154 -DE/DX = 0.0 ! ! A32 A(8,13,12) 119.9883 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.5963 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.4153 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4404 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4404 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.6539 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.7866 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -58.9057 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.6539 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 58.9057 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.7866 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.4176 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.4176 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136801 0.000000 -0.133489 2 6 0 -0.203376 0.000000 1.377986 3 1 0 0.808583 0.000000 1.789192 4 1 0 -0.722575 0.885837 1.748331 5 1 0 -0.722575 -0.885837 1.748331 6 8 0 -1.494548 0.000000 -0.633848 7 6 0 -1.630133 0.000000 -1.975911 8 6 0 -3.056679 0.000000 -2.408722 9 6 0 -3.324422 0.000000 -3.779428 10 6 0 -4.635950 -0.000000 -4.233950 11 6 0 -5.688830 -0.000000 -3.322558 12 6 0 -5.426671 0.000000 -1.955502 13 6 0 -4.115181 0.000000 -1.496965 14 1 0 -3.906189 0.000000 -0.436048 15 1 0 -6.245402 0.000000 -1.245959 16 1 0 -6.712809 -0.000000 -3.677402 17 1 0 -4.838656 -0.000000 -5.298161 18 1 0 -2.491956 0.000000 -4.471005 19 8 0 -0.689106 0.000000 -2.736079 20 1 0 0.376302 -0.881336 -0.521848 21 1 0 0.376302 0.881336 -0.521848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512941 0.000000 3 H 2.142535 1.092315 0.000000 4 H 2.160806 1.091526 1.769413 0.000000 5 H 2.160806 1.091526 1.769413 1.771673 0.000000 6 O 1.447009 2.390523 3.342983 2.656204 2.656204 7 C 2.371616 3.644759 4.485905 3.934253 3.934253 8 C 3.701672 4.741361 5.706377 4.849107 4.849107 9 C 4.842913 6.028255 6.934787 6.173365 6.173365 10 C 6.087374 7.151332 8.119186 7.203256 7.203256 11 C 6.402749 7.223941 8.267186 7.152783 7.152783 12 C 5.594860 6.196366 7.273316 6.052404 6.052404 13 C 4.205541 4.854644 5.919653 4.777701 4.777701 14 H 3.781511 4.123293 5.213518 3.961264 3.961264 15 H 6.209074 6.587197 7.679248 6.344454 6.344454 16 H 7.470154 8.241946 9.298118 8.130571 8.130571 17 H 6.984359 8.127531 9.062113 8.208524 8.208524 18 H 4.935666 6.280788 7.076979 6.526527 6.526527 19 O 2.660548 4.142640 4.766671 4.571187 4.571187 20 H 1.091261 2.173051 2.510882 3.079633 2.522154 21 H 1.091261 2.173051 2.510882 2.522154 3.079633 6 7 8 9 10 6 O 0.000000 7 C 1.348895 0.000000 8 C 2.364410 1.490758 0.000000 9 C 3.639110 2.474528 1.396611 0.000000 10 C 4.777986 3.759478 2.413618 1.388054 0.000000 11 C 4.982085 4.276269 2.786272 2.408144 1.392549 12 C 4.148296 3.796592 2.412938 2.783192 2.411756 13 C 2.759111 2.530781 1.397042 2.415562 2.786088 14 H 2.419739 2.748019 2.147815 3.393618 3.867378 15 H 4.790125 4.672637 3.394108 3.866599 3.393881 16 H 6.040983 5.359913 3.869992 3.389923 2.150137 17 H 5.739240 4.618653 3.394745 2.144633 1.083344 18 H 3.964669 2.639740 2.138205 1.082256 2.157059 19 O 2.251247 1.209705 2.390097 2.834337 4.221515 20 H 2.071080 2.629987 4.015271 5.008387 6.299136 21 H 2.071080 2.629987 4.015271 5.008387 6.299136 11 12 13 14 15 11 C 0.000000 12 C 1.391966 0.000000 13 C 2.410220 1.389338 0.000000 14 H 3.392602 2.149559 1.081306 0.000000 15 H 2.149892 1.083407 2.144958 2.475454 0.000000 16 H 1.083719 2.149208 3.391457 4.287598 2.475961 17 H 2.150768 3.393985 3.869432 4.950720 4.289437 18 H 3.396901 3.865269 3.388181 4.275620 4.948664 19 O 5.034004 4.801439 3.643267 3.954713 5.752641 20 H 6.738438 6.042069 4.679853 4.373081 6.719230 21 H 6.738438 6.042069 4.679853 4.373081 6.719230 16 17 18 19 20 16 H 0.000000 17 H 2.477763 0.000000 18 H 4.294812 2.488209 0.000000 19 O 6.096810 4.876784 2.502046 0.000000 20 H 7.809594 7.126408 4.959787 2.610491 0.000000 21 H 7.809594 7.126408 4.959787 2.610491 1.762671 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058228 2.821576 0.000000 2 6 0 -0.127098 4.014047 0.000000 3 1 0 -0.712771 4.936077 0.000000 4 1 0 0.510649 4.014471 0.885837 5 1 0 0.510649 4.014471 -0.885837 6 8 0 -0.242635 1.626317 0.000000 7 6 0 -0.910819 0.454546 0.000000 8 6 0 0.000000 -0.725610 -0.000000 9 6 0 -0.577159 -1.997384 -0.000000 10 6 0 0.227381 -3.128494 -0.000000 11 6 0 1.613710 -2.997010 -0.000000 12 6 0 2.193298 -1.731448 -0.000000 13 6 0 1.391118 -0.597090 -0.000000 14 1 0 1.836400 0.388276 -0.000000 15 1 0 3.271806 -1.628525 -0.000000 16 1 0 2.241871 -3.880107 -0.000000 17 1 0 -0.224932 -4.112895 -0.000000 18 1 0 -1.656430 -2.077705 -0.000000 19 8 0 -2.118307 0.381341 0.000000 20 1 0 -1.701462 2.802941 -0.881336 21 1 0 -1.701462 2.802941 0.881336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7744293 0.6061418 0.5005612 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (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') 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(A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17022 -19.11033 -10.30289 -10.23166 -10.19461 Alpha occ. eigenvalues -- -10.18859 -10.18765 -10.18524 -10.18509 -10.18438 Alpha occ. eigenvalues -- -10.17300 -1.10998 -1.02222 -0.87381 -0.79373 Alpha occ. eigenvalues -- -0.76508 -0.76064 -0.67065 -0.62636 -0.61473 Alpha occ. eigenvalues -- -0.57516 -0.54675 -0.50026 -0.49801 -0.47773 Alpha occ. eigenvalues -- -0.45963 -0.45311 -0.43613 -0.43482 -0.41261 Alpha occ. eigenvalues -- -0.40341 -0.38416 -0.37104 -0.36555 -0.36403 Alpha occ. eigenvalues -- -0.35374 -0.31113 -0.28437 -0.26974 -0.26844 Alpha virt. eigenvalues -- -0.05758 -0.02373 -0.00048 0.00827 0.02223 Alpha virt. eigenvalues -- 0.03048 0.03241 0.03415 0.04389 0.04793 Alpha virt. eigenvalues -- 0.05499 0.05796 0.06378 0.07049 0.08096 Alpha virt. eigenvalues -- 0.08118 0.08418 0.08945 0.09957 0.11150 Alpha virt. eigenvalues -- 0.12310 0.12748 0.13458 0.13975 0.14015 Alpha virt. eigenvalues -- 0.14484 0.14798 0.15631 0.15906 0.16691 Alpha virt. eigenvalues -- 0.17410 0.17860 0.17949 0.19112 0.19598 Alpha virt. eigenvalues -- 0.19688 0.20091 0.20377 0.20523 0.20944 Alpha virt. eigenvalues -- 0.21713 0.22256 0.23077 0.23200 0.23489 Alpha virt. eigenvalues -- 0.24695 0.25037 0.26524 0.26912 0.27472 Alpha virt. eigenvalues -- 0.27508 0.27784 0.28910 0.29549 0.30647 Alpha virt. eigenvalues -- 0.30767 0.31244 0.32236 0.33019 0.34047 Alpha virt. eigenvalues -- 0.35392 0.37088 0.37686 0.39435 0.40055 Alpha virt. eigenvalues -- 0.44323 0.44747 0.45521 0.45565 0.47798 Alpha virt. eigenvalues -- 0.49461 0.49500 0.49997 0.50606 0.51604 Alpha virt. eigenvalues -- 0.52192 0.52517 0.53033 0.53644 0.55159 Alpha virt. eigenvalues -- 0.56031 0.57252 0.57991 0.58420 0.59824 Alpha virt. eigenvalues -- 0.60450 0.60556 0.61597 0.62079 0.62672 Alpha virt. eigenvalues -- 0.64067 0.64650 0.65544 0.66215 0.66887 Alpha virt. eigenvalues -- 0.67675 0.68537 0.70400 0.71259 0.71545 Alpha virt. eigenvalues -- 0.72167 0.73275 0.75624 0.75646 0.76500 Alpha virt. eigenvalues -- 0.77787 0.79602 0.79887 0.80047 0.81097 Alpha virt. eigenvalues -- 0.82465 0.82919 0.83516 0.83927 0.86210 Alpha virt. eigenvalues -- 0.87431 0.89933 0.90160 0.92504 0.93444 Alpha virt. eigenvalues -- 0.94051 0.97340 0.99394 1.01188 1.01281 Alpha virt. eigenvalues -- 1.04705 1.04871 1.08110 1.11763 1.12143 Alpha virt. eigenvalues -- 1.12848 1.13239 1.15666 1.16416 1.17154 Alpha virt. eigenvalues -- 1.18291 1.20487 1.21170 1.22254 1.22514 Alpha virt. eigenvalues -- 1.24549 1.26112 1.27698 1.27920 1.30281 Alpha virt. eigenvalues -- 1.32688 1.32801 1.33165 1.33928 1.34692 Alpha virt. eigenvalues -- 1.36063 1.38721 1.44339 1.44867 1.47000 Alpha virt. eigenvalues -- 1.48021 1.50098 1.51500 1.53173 1.55056 Alpha virt. eigenvalues -- 1.56483 1.57689 1.57865 1.61031 1.63736 Alpha virt. eigenvalues -- 1.65172 1.67476 1.71494 1.71846 1.74451 Alpha virt. eigenvalues -- 1.75833 1.77682 1.78384 1.79654 1.81783 Alpha virt. eigenvalues -- 1.87168 1.88756 1.91432 1.95879 1.98048 Alpha virt. eigenvalues -- 2.01791 2.04641 2.11384 2.13377 2.14123 Alpha virt. eigenvalues -- 2.18069 2.19614 2.20811 2.21574 2.22962 Alpha virt. eigenvalues -- 2.29435 2.30940 2.33254 2.33786 2.36972 Alpha virt. eigenvalues -- 2.38488 2.39589 2.46844 2.48800 2.53540 Alpha virt. eigenvalues -- 2.56911 2.59582 2.63653 2.65564 2.66082 Alpha virt. eigenvalues -- 2.66471 2.67324 2.69315 2.71942 2.72832 Alpha virt. eigenvalues -- 2.74543 2.75892 2.76595 2.77489 2.79912 Alpha virt. eigenvalues -- 2.81399 2.83081 2.83419 2.85844 2.88997 Alpha virt. eigenvalues -- 2.90704 2.93486 2.98152 3.07908 3.08595 Alpha virt. eigenvalues -- 3.10259 3.11684 3.12235 3.14186 3.17893 Alpha virt. eigenvalues -- 3.19647 3.20617 3.23583 3.25795 3.28558 Alpha virt. eigenvalues -- 3.28698 3.28793 3.30007 3.30171 3.33574 Alpha virt. eigenvalues -- 3.35357 3.36918 3.39200 3.39494 3.41846 Alpha virt. eigenvalues -- 3.42992 3.43094 3.43475 3.45397 3.45790 Alpha virt. eigenvalues -- 3.49211 3.53798 3.54546 3.55368 3.56381 Alpha virt. eigenvalues -- 3.56941 3.58985 3.59174 3.61649 3.62346 Alpha virt. eigenvalues -- 3.63874 3.65737 3.69990 3.73133 3.74876 Alpha virt. eigenvalues -- 3.75990 3.76422 3.79833 3.86195 3.87431 Alpha virt. eigenvalues -- 3.89920 3.90528 3.93753 3.95177 3.97209 Alpha virt. eigenvalues -- 4.02848 4.07332 4.10118 4.15941 4.19665 Alpha virt. eigenvalues -- 4.20163 4.22472 4.23123 4.50233 4.53030 Alpha virt. eigenvalues -- 4.56112 4.64768 4.82310 4.88025 5.00224 Alpha virt. eigenvalues -- 5.07362 5.29701 5.34064 5.45666 5.86550 Alpha virt. eigenvalues -- 6.13459 6.77675 6.91002 6.94272 7.01456 Alpha virt. eigenvalues -- 7.06539 7.12150 7.23839 7.29083 7.47850 Alpha virt. eigenvalues -- 7.53804 23.68831 23.92130 23.96483 24.00223 Alpha virt. eigenvalues -- 24.02761 24.06373 24.14255 24.14472 24.23969 Alpha virt. eigenvalues -- 50.01918 50.07197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226784 0.057155 -0.049077 -0.035573 -0.035573 0.215535 2 C 0.057155 5.275595 0.407316 0.420476 0.420476 -0.078552 3 H -0.049077 0.407316 0.552958 -0.026878 -0.026878 0.011293 4 H -0.035573 0.420476 -0.026878 0.556592 -0.033497 -0.000430 5 H -0.035573 0.420476 -0.026878 -0.033497 0.556592 -0.000430 6 O 0.215535 -0.078552 0.011293 -0.000430 -0.000430 8.520049 7 C 0.033954 0.111071 0.005982 -0.007310 -0.007310 0.211824 8 C -0.348303 -0.075389 0.003488 0.004081 0.004081 -0.338446 9 C -0.034817 0.022001 0.000240 0.000097 0.000097 -0.134169 10 C -0.003836 -0.003246 0.000028 -0.000109 -0.000109 -0.019648 11 C -0.004458 0.003572 -0.000021 0.000061 0.000061 0.005126 12 C -0.005807 -0.003085 0.000099 -0.000722 -0.000722 0.113730 13 C 0.049549 0.015536 -0.001469 -0.001702 -0.001702 0.147583 14 H 0.000557 0.000263 -0.000012 0.000055 0.000055 0.003161 15 H 0.000205 -0.000036 -0.000000 0.000000 0.000000 0.000047 16 H 0.000014 -0.000005 0.000000 0.000000 0.000000 0.000008 17 H 0.000037 0.000005 -0.000000 0.000000 0.000000 0.000040 18 H 0.002161 -0.000164 -0.000000 0.000000 0.000000 0.000817 19 O -0.072939 0.004913 0.000493 -0.000206 -0.000206 -0.098727 20 H 0.429848 -0.037135 -0.003380 0.006836 -0.007501 -0.040623 21 H 0.429848 -0.037135 -0.003380 -0.007501 0.006836 -0.040623 7 8 9 10 11 12 1 C 0.033954 -0.348303 -0.034817 -0.003836 -0.004458 -0.005807 2 C 0.111071 -0.075389 0.022001 -0.003246 0.003572 -0.003085 3 H 0.005982 0.003488 0.000240 0.000028 -0.000021 0.000099 4 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 5 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 6 O 0.211824 -0.338446 -0.134169 -0.019648 0.005126 0.113730 7 C 7.485235 -2.835672 0.849374 -0.306006 0.061019 -0.236577 8 C -2.835672 9.160867 -0.822709 0.539510 -0.425716 0.276655 9 C 0.849374 -0.822709 7.294932 -0.632153 0.295934 -0.509491 10 C -0.306006 0.539510 -0.632153 5.950114 0.234258 0.469009 11 C 0.061019 -0.425716 0.295934 0.234258 5.141725 0.265426 12 C -0.236577 0.276655 -0.509491 0.469009 0.265426 6.984190 13 C 0.206090 -0.251948 -0.379548 -0.353444 0.137835 -1.441772 14 H -0.015299 -0.068052 0.006127 -0.006055 0.027486 -0.066521 15 H 0.003338 0.022269 -0.001931 0.018714 -0.069636 0.420293 16 H 0.000248 -0.000059 0.015810 -0.062842 0.429640 -0.061506 17 H 0.005599 0.017717 -0.042618 0.417053 -0.073753 0.019542 18 H 0.026618 -0.113400 0.482505 -0.095445 0.033131 -0.015814 19 O 0.352067 0.042502 -0.084338 0.030690 -0.005906 0.026268 20 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 21 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 13 14 15 16 17 18 1 C 0.049549 0.000557 0.000205 0.000014 0.000037 0.002161 2 C 0.015536 0.000263 -0.000036 -0.000005 0.000005 -0.000164 3 H -0.001469 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 5 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 6 O 0.147583 0.003161 0.000047 0.000008 0.000040 0.000817 7 C 0.206090 -0.015299 0.003338 0.000248 0.005599 0.026618 8 C -0.251948 -0.068052 0.022269 -0.000059 0.017717 -0.113400 9 C -0.379548 0.006127 -0.001931 0.015810 -0.042618 0.482505 10 C -0.353444 -0.006055 0.018714 -0.062842 0.417053 -0.095445 11 C 0.137835 0.027486 -0.069636 0.429640 -0.073753 0.033131 12 C -1.441772 -0.066521 0.420293 -0.061506 0.019542 -0.015814 13 C 7.756727 0.459346 -0.056236 0.015270 -0.006077 0.019067 14 H 0.459346 0.550960 -0.005679 -0.000366 0.000090 -0.000368 15 H -0.056236 -0.005679 0.586809 -0.005723 -0.000389 0.000097 16 H 0.015270 -0.000366 -0.005723 0.586386 -0.005691 -0.000344 17 H -0.006077 0.000090 -0.000389 -0.005691 0.584305 -0.005268 18 H 0.019067 -0.000368 0.000097 -0.000344 -0.005268 0.536061 19 O 0.006169 -0.000047 0.000005 0.000002 0.000013 0.008320 20 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 21 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 19 20 21 1 C -0.072939 0.429848 0.429848 2 C 0.004913 -0.037135 -0.037135 3 H 0.000493 -0.003380 -0.003380 4 H -0.000206 0.006836 -0.007501 5 H -0.000206 -0.007501 0.006836 6 O -0.098727 -0.040623 -0.040623 7 C 0.352067 -0.015368 -0.015368 8 C 0.042502 0.020291 0.020291 9 C -0.084338 -0.001147 -0.001147 10 C 0.030690 -0.000759 -0.000759 11 C -0.005906 0.000115 0.000115 12 C 0.026268 -0.000998 -0.000998 13 C 0.006169 -0.002975 -0.002975 14 H -0.000047 -0.000037 -0.000037 15 H 0.000005 0.000000 0.000000 16 H 0.000002 -0.000000 -0.000000 17 H 0.000013 0.000000 0.000000 18 H 0.008320 0.000009 0.000009 19 O 8.261085 -0.001431 -0.001431 20 H -0.001431 0.564351 -0.042311 21 H -0.001431 -0.042311 0.564351 Mulliken charges: 1 1 C 0.144734 2 C -0.503633 3 H 0.129201 4 H 0.125729 5 H 0.125729 6 O -0.477566 7 C 0.086491 8 C 1.167943 9 C -0.323048 10 C -0.174965 11 C -0.056012 12 C -0.231198 13 C -0.313325 14 H 0.114373 15 H 0.087853 16 H 0.089159 17 H 0.089394 18 H 0.122008 19 O -0.467295 20 H 0.132215 21 H 0.132215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409163 2 C -0.122974 6 O -0.477566 7 C 0.086491 8 C 1.167943 9 C -0.201040 10 C -0.085571 11 C 0.033147 12 C -0.143345 13 C -0.198952 19 O -0.467295 Electronic spatial extent (au): = 2201.0076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0175 Y= 0.5456 Z= 0.0000 Tot= 2.0900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9985 YY= -51.4319 ZZ= -67.3991 XY= -2.5717 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0554 YY= 10.5113 ZZ= -5.4559 XY= -2.5717 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4287 YYY= 13.6721 ZZZ= 0.0000 XYY= -9.3605 XXY= -2.9321 XXZ= 0.0000 XZZ= -7.6971 YZZ= 13.6532 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.8120 YYYY= -2010.6465 ZZZZ= -88.0457 XXXY= 242.8071 XXXZ= -0.0000 YYYX= 202.9018 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -449.2282 XXZZ= -139.5041 YYZZ= -403.2967 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 91.9733 N-N= 5.725796559675D+02 E-N=-2.310262998292D+03 KE= 4.975755906347D+02 Symmetry A' KE= 4.786815764418D+02 Symmetry A" KE= 1.889401419297D+01 B after Tr= -0.038025 0.000000 -0.018646 Rot= 1.000000 -0.000000 0.000385 -0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,11,A15,12,D14,0 H,9,B17,10,A16,11,D15,0 O,7,B18,8,A17,9,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51294073 B2=1.09231508 B3=1.09152586 B4=1.09152586 B5=1.44700919 B6=1.34889526 B7=1.49075792 B8=1.39661078 B9=1.38805428 B10=1.3925494 B11=1.39196604 B12=1.3970425 B13=1.08130565 B14=1.08340742 B15=1.0837193 B16=1.08334374 B17=1.08225592 B18=1.20970485 B19=1.09126069 B20=1.09126069 A1=109.5921377 A2=111.0936035 A3=111.0936035 A4=107.70787716 A5=115.99879733 A6=112.64654829 A7=117.93021562 A8=120.16677329 A9=120.00570347 A10=120.02427722 A11=119.68793685 A12=119.59632554 A13=119.81540107 A14=120.0069457 A15=120.09580818 A16=121.16744934 A17=124.19082889 A18=112.10017767 A19=112.10017767 D1=119.55958507 D2=-119.55958507 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=0. D17=60.65385387 D18=-60.65385387 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O2\BESSELMAN\03-Au g-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H10O2 e thyl benzoate\\0,1\C,-0.1368009925,0.0000000004,-0.1334888429\C,-0.203 3760962,0.0000000005,1.3779863951\H,0.8085833467,0.0000000005,1.789192 3401\H,-0.7225746921,0.8858367314,1.7483305593\H,-0.7225746921,-0.8858 367304,1.7483305594\O,-1.494547895,0.0000000003,-0.6338476462\C,-1.630 1332257,0.0000000002,-1.9759113711\C,-3.0566794235,0.0000000001,-2.408 7221089\C,-3.3244224279,0.0000000001,-3.7794282587\C,-4.6359499585,0., -4.2339502267\C,-5.6888304106,0.,-3.3225575574\C,-5.4266707657,0.00000 00001,-1.9555016747\C,-4.1151814173,0.0000000002,-1.4969648704\H,-3.90 61886907,0.0000000002,-0.4360483059\H,-6.2454019728,0.0000000001,-1.24 5958973\H,-6.7128093658,-0.0000000001,-3.6774020461\H,-4.8386559405,-0 .0000000001,-5.2981607028\H,-2.4919562887,0.,-4.4710047207\O,-0.689106 4667,0.0000000002,-2.736078769\H,0.3763015732,-0.8813356117,-0.5218484 56\H,0.3763015731,0.8813356124,-0.5218484561\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-499.6002727\RMSD=4.624e-09\RMSF=3.134e-05\Dipole=-0.52 19664,0.,0.6353448\Quadrupole=1.943991,-4.0563483,2.1123573,0.,6.09382 15,0.\PG=CS [SG(C9H6O2),X(H4)]\\@ The archive entry for this job was punched. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 40 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 40 minutes 11.7 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:15:18 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" ---------------------- C9H10O2 ethyl benzoate ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1368009925,0.0000000004,-0.1334888429 C,0,-0.2033760962,0.0000000005,1.3779863951 H,0,0.8085833467,0.0000000005,1.7891923401 H,0,-0.7225746921,0.8858367314,1.7483305593 H,0,-0.7225746921,-0.8858367304,1.7483305594 O,0,-1.494547895,0.0000000003,-0.6338476462 C,0,-1.6301332257,0.0000000002,-1.9759113711 C,0,-3.0566794235,0.0000000001,-2.4087221089 C,0,-3.3244224279,0.0000000001,-3.7794282587 C,0,-4.6359499585,0.,-4.2339502267 C,0,-5.6888304106,0.,-3.3225575574 C,0,-5.4266707657,0.0000000001,-1.9555016747 C,0,-4.1151814173,0.0000000002,-1.4969648704 H,0,-3.9061886907,0.0000000002,-0.4360483059 H,0,-6.2454019728,0.0000000001,-1.245958973 H,0,-6.7128093658,-0.0000000001,-3.6774020461 H,0,-4.8386559405,-0.0000000001,-5.2981607028 H,0,-2.4919562887,0.,-4.4710047207 O,0,-0.6891064667,0.0000000002,-2.736078769 H,0,0.3763015732,-0.8813356117,-0.521848456 H,0,0.3763015731,0.8813356124,-0.5218484561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3489 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4908 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.2097 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3966 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.397 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3881 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3925 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.392 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.7079 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 112.1002 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 112.1002 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.5497 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 108.5497 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.7302 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.5921 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0936 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0936 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2367 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2367 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4969 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.9988 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.6465 calculate D2E/DX2 analytically ! ! A15 A(6,7,19) 123.1626 calculate D2E/DX2 analytically ! ! A16 A(8,7,19) 124.1908 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 117.9302 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.3818 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 119.6879 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.1668 calculate D2E/DX2 analytically ! ! A21 A(8,9,18) 118.6658 calculate D2E/DX2 analytically ! ! A22 A(10,9,18) 121.1674 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 120.0057 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 119.8985 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 120.0958 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 120.0243 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 120.0069 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 119.9688 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.127 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.0576 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.8154 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 119.9883 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.5963 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.4153 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.4404 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.4404 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 60.6539 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,4) -179.7866 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,5) -58.9057 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -60.6539 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,4) 58.9057 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,5) 179.7866 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,7) -58.4176 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) 58.4176 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,19) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(19,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(19,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D29 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136801 0.000000 -0.133489 2 6 0 -0.203376 0.000000 1.377986 3 1 0 0.808583 0.000000 1.789192 4 1 0 -0.722575 0.885837 1.748331 5 1 0 -0.722575 -0.885837 1.748331 6 8 0 -1.494548 0.000000 -0.633848 7 6 0 -1.630133 0.000000 -1.975911 8 6 0 -3.056679 0.000000 -2.408722 9 6 0 -3.324422 0.000000 -3.779428 10 6 0 -4.635950 -0.000000 -4.233950 11 6 0 -5.688830 -0.000000 -3.322558 12 6 0 -5.426671 0.000000 -1.955502 13 6 0 -4.115181 0.000000 -1.496965 14 1 0 -3.906189 0.000000 -0.436048 15 1 0 -6.245402 0.000000 -1.245959 16 1 0 -6.712809 -0.000000 -3.677402 17 1 0 -4.838656 -0.000000 -5.298161 18 1 0 -2.491956 0.000000 -4.471005 19 8 0 -0.689106 0.000000 -2.736079 20 1 0 0.376302 -0.881336 -0.521848 21 1 0 0.376302 0.881336 -0.521848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512941 0.000000 3 H 2.142535 1.092315 0.000000 4 H 2.160806 1.091526 1.769413 0.000000 5 H 2.160806 1.091526 1.769413 1.771673 0.000000 6 O 1.447009 2.390523 3.342983 2.656204 2.656204 7 C 2.371616 3.644759 4.485905 3.934253 3.934253 8 C 3.701672 4.741361 5.706377 4.849107 4.849107 9 C 4.842913 6.028255 6.934787 6.173365 6.173365 10 C 6.087374 7.151332 8.119186 7.203256 7.203256 11 C 6.402749 7.223941 8.267186 7.152783 7.152783 12 C 5.594860 6.196366 7.273316 6.052404 6.052404 13 C 4.205541 4.854644 5.919653 4.777701 4.777701 14 H 3.781511 4.123293 5.213518 3.961264 3.961264 15 H 6.209074 6.587197 7.679248 6.344454 6.344454 16 H 7.470154 8.241946 9.298118 8.130571 8.130571 17 H 6.984359 8.127531 9.062113 8.208524 8.208524 18 H 4.935666 6.280788 7.076979 6.526527 6.526527 19 O 2.660548 4.142640 4.766671 4.571187 4.571187 20 H 1.091261 2.173051 2.510882 3.079633 2.522154 21 H 1.091261 2.173051 2.510882 2.522154 3.079633 6 7 8 9 10 6 O 0.000000 7 C 1.348895 0.000000 8 C 2.364410 1.490758 0.000000 9 C 3.639110 2.474528 1.396611 0.000000 10 C 4.777986 3.759478 2.413618 1.388054 0.000000 11 C 4.982085 4.276269 2.786272 2.408144 1.392549 12 C 4.148296 3.796592 2.412938 2.783192 2.411756 13 C 2.759111 2.530781 1.397042 2.415562 2.786088 14 H 2.419739 2.748019 2.147815 3.393618 3.867378 15 H 4.790125 4.672637 3.394108 3.866599 3.393881 16 H 6.040983 5.359913 3.869992 3.389923 2.150137 17 H 5.739240 4.618653 3.394745 2.144633 1.083344 18 H 3.964669 2.639740 2.138205 1.082256 2.157059 19 O 2.251247 1.209705 2.390097 2.834337 4.221515 20 H 2.071080 2.629987 4.015271 5.008387 6.299136 21 H 2.071080 2.629987 4.015271 5.008387 6.299136 11 12 13 14 15 11 C 0.000000 12 C 1.391966 0.000000 13 C 2.410220 1.389338 0.000000 14 H 3.392602 2.149559 1.081306 0.000000 15 H 2.149892 1.083407 2.144958 2.475454 0.000000 16 H 1.083719 2.149208 3.391457 4.287598 2.475961 17 H 2.150768 3.393985 3.869432 4.950720 4.289437 18 H 3.396901 3.865269 3.388181 4.275620 4.948664 19 O 5.034004 4.801439 3.643267 3.954713 5.752641 20 H 6.738438 6.042069 4.679853 4.373081 6.719230 21 H 6.738438 6.042069 4.679853 4.373081 6.719230 16 17 18 19 20 16 H 0.000000 17 H 2.477763 0.000000 18 H 4.294812 2.488209 0.000000 19 O 6.096810 4.876784 2.502046 0.000000 20 H 7.809594 7.126408 4.959787 2.610491 0.000000 21 H 7.809594 7.126408 4.959787 2.610491 1.762671 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058228 2.821576 0.000000 2 6 0 -0.127098 4.014047 0.000000 3 1 0 -0.712771 4.936077 0.000000 4 1 0 0.510649 4.014471 0.885837 5 1 0 0.510649 4.014471 -0.885837 6 8 0 -0.242635 1.626317 0.000000 7 6 0 -0.910819 0.454546 0.000000 8 6 0 -0.000000 -0.725610 -0.000000 9 6 0 -0.577159 -1.997384 -0.000000 10 6 0 0.227381 -3.128494 -0.000000 11 6 0 1.613710 -2.997010 -0.000000 12 6 0 2.193298 -1.731448 -0.000000 13 6 0 1.391118 -0.597090 -0.000000 14 1 0 1.836400 0.388276 0.000000 15 1 0 3.271806 -1.628525 -0.000000 16 1 0 2.241871 -3.880107 -0.000000 17 1 0 -0.224932 -4.112895 -0.000000 18 1 0 -1.656430 -2.077705 -0.000000 19 8 0 -2.118307 0.381341 0.000000 20 1 0 -1.701462 2.802941 -0.881336 21 1 0 -1.701462 2.802941 0.881336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7744293 0.6061418 0.5005612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.5796559675 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 357 RedAO= T EigKep= 1.44D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146410/Gau-2717273.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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) = -499.600272655 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 357 NBasis= 357 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 357 NOA= 40 NOB= 40 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.22481366D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.11D-14 1.67D-09 XBig12= 1.45D+02 6.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.11D-14 1.67D-09 XBig12= 4.26D+01 1.39D+00. 60 vectors produced by pass 2 Test12= 2.11D-14 1.67D-09 XBig12= 4.83D-01 9.13D-02. 60 vectors produced by pass 3 Test12= 2.11D-14 1.67D-09 XBig12= 1.72D-03 4.68D-03. 60 vectors produced by pass 4 Test12= 2.11D-14 1.67D-09 XBig12= 5.11D-06 2.68D-04. 57 vectors produced by pass 5 Test12= 2.11D-14 1.67D-09 XBig12= 6.72D-09 8.08D-06. 18 vectors produced by pass 6 Test12= 2.11D-14 1.67D-09 XBig12= 8.87D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.67D-09 XBig12= 1.14D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.56D-15 Solved reduced A of dimension 378 with 60 vectors. Isotropic polarizability for W= 0.000000 113.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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 -- -19.17022 -19.11033 -10.30289 -10.23166 -10.19461 Alpha occ. eigenvalues -- -10.18859 -10.18765 -10.18524 -10.18509 -10.18438 Alpha occ. eigenvalues -- -10.17300 -1.10998 -1.02222 -0.87381 -0.79373 Alpha occ. eigenvalues -- -0.76508 -0.76064 -0.67065 -0.62636 -0.61473 Alpha occ. eigenvalues -- -0.57516 -0.54675 -0.50026 -0.49801 -0.47773 Alpha occ. eigenvalues -- -0.45963 -0.45311 -0.43613 -0.43482 -0.41261 Alpha occ. eigenvalues -- -0.40341 -0.38416 -0.37104 -0.36555 -0.36403 Alpha occ. eigenvalues -- -0.35374 -0.31113 -0.28437 -0.26974 -0.26844 Alpha virt. eigenvalues -- -0.05758 -0.02373 -0.00048 0.00827 0.02223 Alpha virt. eigenvalues -- 0.03048 0.03241 0.03415 0.04389 0.04793 Alpha virt. eigenvalues -- 0.05499 0.05796 0.06378 0.07049 0.08096 Alpha virt. eigenvalues -- 0.08118 0.08418 0.08945 0.09957 0.11150 Alpha virt. eigenvalues -- 0.12310 0.12748 0.13458 0.13975 0.14015 Alpha virt. eigenvalues -- 0.14484 0.14798 0.15631 0.15906 0.16691 Alpha virt. eigenvalues -- 0.17410 0.17860 0.17949 0.19112 0.19598 Alpha virt. eigenvalues -- 0.19688 0.20091 0.20377 0.20523 0.20944 Alpha virt. eigenvalues -- 0.21713 0.22256 0.23077 0.23200 0.23489 Alpha virt. eigenvalues -- 0.24695 0.25037 0.26524 0.26912 0.27472 Alpha virt. eigenvalues -- 0.27508 0.27784 0.28910 0.29549 0.30647 Alpha virt. eigenvalues -- 0.30767 0.31244 0.32236 0.33019 0.34047 Alpha virt. eigenvalues -- 0.35392 0.37088 0.37686 0.39435 0.40055 Alpha virt. eigenvalues -- 0.44323 0.44747 0.45521 0.45565 0.47798 Alpha virt. eigenvalues -- 0.49461 0.49500 0.49997 0.50606 0.51604 Alpha virt. eigenvalues -- 0.52192 0.52517 0.53033 0.53644 0.55159 Alpha virt. eigenvalues -- 0.56031 0.57252 0.57991 0.58420 0.59824 Alpha virt. eigenvalues -- 0.60450 0.60556 0.61597 0.62079 0.62672 Alpha virt. eigenvalues -- 0.64067 0.64650 0.65544 0.66215 0.66887 Alpha virt. eigenvalues -- 0.67675 0.68537 0.70400 0.71259 0.71545 Alpha virt. eigenvalues -- 0.72167 0.73275 0.75624 0.75646 0.76500 Alpha virt. eigenvalues -- 0.77787 0.79602 0.79887 0.80047 0.81097 Alpha virt. eigenvalues -- 0.82465 0.82919 0.83516 0.83927 0.86210 Alpha virt. eigenvalues -- 0.87431 0.89933 0.90160 0.92504 0.93444 Alpha virt. eigenvalues -- 0.94051 0.97340 0.99394 1.01188 1.01281 Alpha virt. eigenvalues -- 1.04705 1.04871 1.08110 1.11763 1.12143 Alpha virt. eigenvalues -- 1.12848 1.13239 1.15666 1.16416 1.17154 Alpha virt. eigenvalues -- 1.18291 1.20487 1.21170 1.22254 1.22514 Alpha virt. eigenvalues -- 1.24549 1.26112 1.27698 1.27920 1.30281 Alpha virt. eigenvalues -- 1.32688 1.32801 1.33165 1.33928 1.34692 Alpha virt. eigenvalues -- 1.36063 1.38721 1.44339 1.44867 1.47000 Alpha virt. eigenvalues -- 1.48021 1.50098 1.51500 1.53173 1.55056 Alpha virt. eigenvalues -- 1.56483 1.57689 1.57865 1.61031 1.63736 Alpha virt. eigenvalues -- 1.65172 1.67476 1.71494 1.71846 1.74451 Alpha virt. eigenvalues -- 1.75833 1.77682 1.78384 1.79654 1.81783 Alpha virt. eigenvalues -- 1.87168 1.88756 1.91432 1.95879 1.98048 Alpha virt. eigenvalues -- 2.01791 2.04641 2.11384 2.13377 2.14123 Alpha virt. eigenvalues -- 2.18069 2.19614 2.20811 2.21574 2.22962 Alpha virt. eigenvalues -- 2.29435 2.30940 2.33254 2.33786 2.36972 Alpha virt. eigenvalues -- 2.38488 2.39589 2.46844 2.48800 2.53540 Alpha virt. eigenvalues -- 2.56911 2.59582 2.63653 2.65564 2.66082 Alpha virt. eigenvalues -- 2.66471 2.67324 2.69315 2.71942 2.72832 Alpha virt. eigenvalues -- 2.74543 2.75892 2.76595 2.77489 2.79912 Alpha virt. eigenvalues -- 2.81399 2.83081 2.83419 2.85844 2.88997 Alpha virt. eigenvalues -- 2.90704 2.93486 2.98152 3.07908 3.08595 Alpha virt. eigenvalues -- 3.10259 3.11684 3.12235 3.14186 3.17893 Alpha virt. eigenvalues -- 3.19647 3.20617 3.23583 3.25795 3.28558 Alpha virt. eigenvalues -- 3.28698 3.28793 3.30007 3.30171 3.33574 Alpha virt. eigenvalues -- 3.35357 3.36918 3.39200 3.39494 3.41846 Alpha virt. eigenvalues -- 3.42992 3.43094 3.43475 3.45397 3.45790 Alpha virt. eigenvalues -- 3.49211 3.53798 3.54546 3.55368 3.56381 Alpha virt. eigenvalues -- 3.56941 3.58985 3.59174 3.61649 3.62346 Alpha virt. eigenvalues -- 3.63874 3.65737 3.69990 3.73133 3.74876 Alpha virt. eigenvalues -- 3.75990 3.76422 3.79833 3.86195 3.87431 Alpha virt. eigenvalues -- 3.89920 3.90528 3.93753 3.95177 3.97209 Alpha virt. eigenvalues -- 4.02848 4.07332 4.10118 4.15941 4.19665 Alpha virt. eigenvalues -- 4.20163 4.22472 4.23123 4.50233 4.53030 Alpha virt. eigenvalues -- 4.56112 4.64768 4.82310 4.88025 5.00224 Alpha virt. eigenvalues -- 5.07362 5.29701 5.34064 5.45666 5.86550 Alpha virt. eigenvalues -- 6.13459 6.77675 6.91002 6.94272 7.01456 Alpha virt. eigenvalues -- 7.06539 7.12150 7.23839 7.29083 7.47850 Alpha virt. eigenvalues -- 7.53803 23.68831 23.92130 23.96483 24.00223 Alpha virt. eigenvalues -- 24.02761 24.06373 24.14255 24.14472 24.23969 Alpha virt. eigenvalues -- 50.01918 50.07197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226784 0.057155 -0.049077 -0.035573 -0.035573 0.215535 2 C 0.057155 5.275595 0.407316 0.420476 0.420476 -0.078552 3 H -0.049077 0.407316 0.552958 -0.026878 -0.026878 0.011293 4 H -0.035573 0.420476 -0.026878 0.556592 -0.033497 -0.000430 5 H -0.035573 0.420476 -0.026878 -0.033497 0.556592 -0.000430 6 O 0.215535 -0.078552 0.011293 -0.000430 -0.000430 8.520049 7 C 0.033954 0.111071 0.005982 -0.007310 -0.007310 0.211824 8 C -0.348303 -0.075389 0.003488 0.004081 0.004081 -0.338446 9 C -0.034817 0.022001 0.000240 0.000097 0.000097 -0.134169 10 C -0.003836 -0.003246 0.000028 -0.000109 -0.000109 -0.019648 11 C -0.004458 0.003572 -0.000021 0.000061 0.000061 0.005126 12 C -0.005807 -0.003085 0.000099 -0.000722 -0.000722 0.113730 13 C 0.049549 0.015536 -0.001469 -0.001702 -0.001702 0.147583 14 H 0.000557 0.000263 -0.000012 0.000055 0.000055 0.003162 15 H 0.000205 -0.000036 -0.000000 0.000000 0.000000 0.000047 16 H 0.000014 -0.000005 0.000000 0.000000 0.000000 0.000008 17 H 0.000037 0.000005 -0.000000 0.000000 0.000000 0.000040 18 H 0.002161 -0.000164 -0.000000 0.000000 0.000000 0.000817 19 O -0.072939 0.004913 0.000493 -0.000206 -0.000206 -0.098727 20 H 0.429848 -0.037135 -0.003380 0.006836 -0.007501 -0.040623 21 H 0.429848 -0.037135 -0.003380 -0.007501 0.006836 -0.040623 7 8 9 10 11 12 1 C 0.033954 -0.348303 -0.034817 -0.003836 -0.004458 -0.005807 2 C 0.111071 -0.075389 0.022001 -0.003246 0.003572 -0.003085 3 H 0.005982 0.003488 0.000240 0.000028 -0.000021 0.000099 4 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 5 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 6 O 0.211824 -0.338446 -0.134169 -0.019648 0.005126 0.113730 7 C 7.485234 -2.835672 0.849373 -0.306006 0.061019 -0.236577 8 C -2.835672 9.160866 -0.822708 0.539509 -0.425716 0.276655 9 C 0.849373 -0.822708 7.294931 -0.632153 0.295934 -0.509491 10 C -0.306006 0.539509 -0.632153 5.950114 0.234258 0.469009 11 C 0.061019 -0.425716 0.295934 0.234258 5.141726 0.265426 12 C -0.236577 0.276655 -0.509491 0.469009 0.265426 6.984190 13 C 0.206090 -0.251948 -0.379548 -0.353444 0.137835 -1.441772 14 H -0.015299 -0.068052 0.006127 -0.006055 0.027486 -0.066521 15 H 0.003338 0.022269 -0.001931 0.018714 -0.069636 0.420293 16 H 0.000248 -0.000059 0.015810 -0.062842 0.429640 -0.061506 17 H 0.005599 0.017717 -0.042618 0.417053 -0.073753 0.019542 18 H 0.026618 -0.113400 0.482505 -0.095445 0.033131 -0.015814 19 O 0.352067 0.042502 -0.084338 0.030690 -0.005906 0.026268 20 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 21 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 13 14 15 16 17 18 1 C 0.049549 0.000557 0.000205 0.000014 0.000037 0.002161 2 C 0.015536 0.000263 -0.000036 -0.000005 0.000005 -0.000164 3 H -0.001469 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 5 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 6 O 0.147583 0.003162 0.000047 0.000008 0.000040 0.000817 7 C 0.206090 -0.015299 0.003338 0.000248 0.005599 0.026618 8 C -0.251948 -0.068052 0.022269 -0.000059 0.017717 -0.113400 9 C -0.379548 0.006127 -0.001931 0.015810 -0.042618 0.482505 10 C -0.353444 -0.006055 0.018714 -0.062842 0.417053 -0.095445 11 C 0.137835 0.027486 -0.069636 0.429640 -0.073753 0.033131 12 C -1.441772 -0.066521 0.420293 -0.061506 0.019542 -0.015814 13 C 7.756728 0.459346 -0.056236 0.015270 -0.006077 0.019067 14 H 0.459346 0.550960 -0.005679 -0.000366 0.000090 -0.000368 15 H -0.056236 -0.005679 0.586808 -0.005723 -0.000389 0.000097 16 H 0.015270 -0.000366 -0.005723 0.586386 -0.005691 -0.000344 17 H -0.006077 0.000090 -0.000389 -0.005691 0.584305 -0.005268 18 H 0.019067 -0.000368 0.000097 -0.000344 -0.005268 0.536061 19 O 0.006169 -0.000047 0.000005 0.000002 0.000013 0.008320 20 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 21 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 19 20 21 1 C -0.072939 0.429848 0.429848 2 C 0.004913 -0.037135 -0.037135 3 H 0.000493 -0.003380 -0.003380 4 H -0.000206 0.006836 -0.007501 5 H -0.000206 -0.007501 0.006836 6 O -0.098727 -0.040623 -0.040623 7 C 0.352067 -0.015368 -0.015368 8 C 0.042502 0.020291 0.020291 9 C -0.084338 -0.001147 -0.001147 10 C 0.030690 -0.000759 -0.000759 11 C -0.005906 0.000115 0.000115 12 C 0.026268 -0.000998 -0.000998 13 C 0.006169 -0.002975 -0.002975 14 H -0.000047 -0.000037 -0.000037 15 H 0.000005 0.000000 0.000000 16 H 0.000002 -0.000000 -0.000000 17 H 0.000013 0.000000 0.000000 18 H 0.008320 0.000009 0.000009 19 O 8.261085 -0.001431 -0.001431 20 H -0.001431 0.564351 -0.042311 21 H -0.001431 -0.042311 0.564351 Mulliken charges: 1 1 C 0.144734 2 C -0.503633 3 H 0.129201 4 H 0.125729 5 H 0.125729 6 O -0.477567 7 C 0.086491 8 C 1.167943 9 C -0.323047 10 C -0.174965 11 C -0.056013 12 C -0.231198 13 C -0.313324 14 H 0.114373 15 H 0.087853 16 H 0.089159 17 H 0.089394 18 H 0.122007 19 O -0.467295 20 H 0.132215 21 H 0.132215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409163 2 C -0.122974 6 O -0.477567 7 C 0.086491 8 C 1.167943 9 C -0.201039 10 C -0.085571 11 C 0.033146 12 C -0.143345 13 C -0.198951 19 O -0.467295 APT charges: 1 1 C 0.579624 2 C 0.035814 3 H -0.009725 4 H -0.002977 5 H -0.002977 6 O -0.966936 7 C 1.359618 8 C -0.228348 9 C -0.004868 10 C -0.065523 11 C 0.008482 12 C -0.070380 13 C -0.007014 14 H 0.068669 15 H 0.031183 16 H 0.034725 17 H 0.031891 18 H 0.079893 19 O -0.785738 20 H -0.042706 21 H -0.042706 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.494212 2 C 0.020135 6 O -0.966936 7 C 1.359618 8 C -0.228348 9 C 0.075024 10 C -0.033632 11 C 0.043207 12 C -0.039197 13 C 0.061655 19 O -0.785738 Electronic spatial extent (au): = 2201.0076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0175 Y= 0.5456 Z= -0.0000 Tot= 2.0900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9985 YY= -51.4319 ZZ= -67.3991 XY= -2.5717 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0554 YY= 10.5113 ZZ= -5.4559 XY= -2.5717 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4287 YYY= 13.6721 ZZZ= -0.0000 XYY= -9.3606 XXY= -2.9320 XXZ= -0.0000 XZZ= -7.6971 YZZ= 13.6532 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.8119 YYYY= -2010.6465 ZZZZ= -88.0457 XXXY= 242.8071 XXXZ= 0.0000 YYYX= 202.9019 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -449.2282 XXZZ= -139.5041 YYZZ= -403.2967 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 91.9733 N-N= 5.725796559675D+02 E-N=-2.310263003161D+03 KE= 4.975755931851D+02 Symmetry A' KE= 4.786815782256D+02 Symmetry A" KE= 1.889401495949D+01 Exact polarizability: 122.333 -12.231 149.035 -0.000 0.000 70.071 Approx polarizability: 203.589 -7.668 201.836 -0.000 0.000 108.685 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1286 -0.0004 0.0006 0.0007 1.1352 3.1086 Low frequencies --- 39.3323 76.2702 99.8604 Diagonal vibrational polarizability: 6.6676269 21.0415244 23.5100304 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 -- 39.3321 76.2697 99.8604 Red. masses -- 3.1935 3.6809 2.5868 Frc consts -- 0.0029 0.0126 0.0152 IR Inten -- 0.4394 1.3209 1.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.16 2 6 0.00 -0.00 0.23 0.00 -0.00 0.14 0.00 -0.00 -0.05 3 1 0.00 -0.00 0.23 0.00 -0.00 0.10 0.00 -0.00 -0.38 4 1 -0.16 -0.09 0.35 -0.23 -0.11 0.31 -0.28 0.14 0.16 5 1 0.16 0.09 0.35 0.23 0.11 0.31 0.28 -0.14 0.16 6 8 -0.00 -0.00 -0.04 -0.00 -0.00 -0.22 -0.00 -0.00 0.19 7 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.04 -0.00 -0.00 0.09 8 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.02 -0.00 -0.00 0.12 9 6 -0.00 -0.00 0.14 -0.00 -0.00 -0.05 -0.00 -0.00 0.09 10 6 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.04 11 6 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.13 12 6 -0.00 0.00 -0.13 -0.00 0.00 0.06 -0.00 0.00 -0.07 13 6 -0.00 0.00 -0.17 -0.00 0.00 0.07 -0.00 0.00 0.06 14 1 -0.00 0.00 -0.31 -0.00 0.00 0.11 -0.00 0.00 0.09 15 1 -0.00 0.00 -0.24 -0.00 0.00 0.11 -0.00 0.00 -0.14 16 1 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.25 17 1 0.00 -0.00 0.34 0.00 -0.00 -0.14 0.00 -0.00 -0.08 18 1 -0.00 -0.00 0.24 -0.00 -0.00 -0.08 -0.00 -0.00 0.13 19 8 -0.00 -0.00 -0.13 -0.00 -0.00 0.25 -0.00 -0.00 -0.07 20 1 0.15 0.09 -0.16 0.21 0.12 -0.39 0.24 -0.11 -0.33 21 1 -0.15 -0.09 -0.16 -0.21 -0.12 -0.39 -0.24 0.11 -0.33 4 5 6 A' A" A" Frequencies -- 112.8271 188.1118 263.0283 Red. masses -- 3.7794 2.9094 1.3225 Frc consts -- 0.0283 0.0607 0.0539 IR Inten -- 1.4853 0.8263 0.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.10 2 6 0.28 -0.14 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.01 3 1 0.45 -0.03 0.00 -0.00 0.00 -0.46 0.00 0.00 0.57 4 1 0.28 -0.26 -0.00 -0.27 0.24 0.17 0.30 -0.35 -0.22 5 1 0.28 -0.26 0.00 0.27 -0.24 0.17 -0.30 0.35 -0.22 6 8 -0.08 -0.07 -0.00 0.00 -0.00 0.16 -0.00 0.00 0.10 7 6 -0.13 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.04 8 6 -0.10 -0.02 -0.00 -0.00 -0.00 -0.18 0.00 0.00 -0.02 9 6 -0.00 -0.06 -0.00 -0.00 0.00 -0.17 0.00 0.00 -0.03 10 6 0.10 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 11 6 0.09 0.12 0.00 -0.00 0.00 0.17 -0.00 -0.00 0.03 12 6 -0.01 0.16 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 13 6 -0.11 0.09 -0.00 -0.00 -0.00 -0.17 0.00 0.00 -0.03 14 1 -0.19 0.12 -0.00 -0.00 -0.00 -0.23 0.00 -0.00 -0.05 15 1 -0.02 0.25 0.00 -0.00 0.00 0.08 0.00 -0.00 -0.00 16 1 0.16 0.17 0.00 -0.00 0.00 0.38 -0.00 -0.00 0.08 17 1 0.18 -0.03 0.00 0.00 0.00 0.07 -0.00 0.00 -0.00 18 1 0.00 -0.15 -0.00 -0.00 -0.00 -0.22 0.00 0.00 -0.05 19 8 -0.13 -0.02 0.00 0.00 -0.00 0.11 0.00 -0.00 0.01 20 1 0.07 0.11 -0.00 0.10 -0.08 -0.09 0.13 -0.05 -0.19 21 1 0.07 0.11 0.00 -0.10 0.08 -0.09 -0.13 0.05 -0.19 7 8 9 A' A' A' Frequencies -- 267.0010 327.7180 392.0556 Red. masses -- 4.4805 4.8143 4.8663 Frc consts -- 0.1882 0.3046 0.4407 IR Inten -- 5.1203 3.8227 7.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.10 -0.00 0.01 0.27 -0.00 -0.22 -0.01 -0.00 2 6 -0.12 0.09 -0.00 0.06 0.29 0.00 -0.01 -0.22 0.00 3 1 -0.39 -0.08 0.00 0.02 0.26 0.00 0.32 -0.02 0.00 4 1 -0.13 0.28 0.00 0.05 0.32 0.00 -0.00 -0.47 -0.01 5 1 -0.13 0.28 -0.00 0.05 0.32 -0.00 -0.00 -0.47 0.01 6 8 0.19 -0.07 0.00 -0.13 0.11 0.00 -0.06 0.10 -0.00 7 6 0.01 0.00 0.00 -0.09 0.03 0.00 -0.02 0.11 0.00 8 6 -0.14 -0.11 -0.00 -0.04 -0.07 0.00 0.01 0.02 0.00 9 6 -0.05 -0.16 -0.00 0.07 -0.15 0.00 0.08 -0.02 -0.00 10 6 0.08 -0.08 -0.00 0.11 -0.14 -0.00 0.08 -0.05 -0.00 11 6 0.07 0.04 0.00 0.12 -0.15 0.00 0.09 -0.12 0.00 12 6 -0.04 0.09 -0.00 0.03 -0.11 0.00 0.05 -0.10 -0.00 13 6 -0.16 -0.01 -0.00 -0.03 -0.13 -0.00 0.04 -0.08 -0.00 14 1 -0.26 0.03 -0.00 -0.01 -0.13 -0.00 0.11 -0.11 -0.00 15 1 -0.05 0.20 0.00 0.02 -0.04 0.00 0.05 -0.07 -0.00 16 1 0.15 0.09 0.00 0.15 -0.13 0.00 0.08 -0.13 0.00 17 1 0.18 -0.13 -0.00 0.11 -0.14 -0.00 0.04 -0.03 -0.00 18 1 -0.04 -0.28 -0.00 0.07 -0.26 0.00 0.08 -0.08 -0.00 19 8 -0.01 0.26 0.00 -0.08 -0.04 -0.00 -0.04 0.34 0.00 20 1 0.13 -0.18 0.01 0.01 0.34 -0.00 -0.21 -0.03 -0.01 21 1 0.13 -0.18 -0.01 0.01 0.34 0.00 -0.21 -0.03 0.01 10 11 12 A" A" A' Frequencies -- 414.9439 453.2380 498.5169 Red. masses -- 2.8668 3.5780 5.4425 Frc consts -- 0.2908 0.4331 0.7969 IR Inten -- 0.0008 0.4780 1.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.18 0.11 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 -0.00 3 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.35 0.16 -0.00 4 1 -0.00 0.00 0.00 -0.01 0.02 0.02 0.03 -0.30 -0.01 5 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.03 -0.30 0.01 6 8 0.00 0.00 0.01 0.00 0.00 -0.07 0.05 0.19 0.00 7 6 0.00 -0.00 -0.01 0.00 -0.00 0.13 0.24 0.05 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.32 -0.08 -0.12 -0.00 9 6 0.00 0.00 0.21 -0.00 -0.00 -0.07 -0.13 -0.16 0.00 10 6 -0.00 0.00 -0.20 -0.00 -0.00 -0.14 -0.02 -0.08 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.22 -0.01 0.08 -0.00 12 6 -0.00 0.00 0.20 -0.00 0.00 -0.14 -0.08 0.10 0.00 13 6 0.00 0.00 -0.20 -0.00 0.00 -0.07 -0.16 -0.00 0.00 14 1 0.00 0.00 -0.47 -0.00 0.00 -0.33 -0.31 0.06 0.00 15 1 -0.00 -0.00 0.44 -0.00 0.00 -0.40 -0.09 0.17 0.00 16 1 -0.00 0.00 -0.01 -0.00 0.00 0.45 0.07 0.14 -0.00 17 1 -0.00 0.00 -0.44 -0.00 -0.00 -0.41 0.12 -0.15 0.00 18 1 0.00 0.00 0.47 -0.00 0.00 -0.33 -0.12 -0.21 0.00 19 8 0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.28 -0.12 -0.00 20 1 -0.00 -0.00 0.00 -0.06 0.04 0.05 -0.16 0.07 -0.01 21 1 0.00 0.00 0.00 0.06 -0.04 0.05 -0.16 0.07 0.01 13 14 15 A' A' A" Frequencies -- 634.4446 689.9815 699.1513 Red. masses -- 6.4238 6.8174 2.6660 Frc consts -- 1.5234 1.9122 0.7678 IR Inten -- 0.5503 5.7342 10.5355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.07 0.07 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.03 0.08 -0.00 -0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 0.05 0.09 0.00 -0.00 -0.00 0.00 4 1 0.00 0.01 0.00 0.03 0.07 0.00 -0.01 -0.01 0.01 5 1 0.00 0.01 -0.00 0.03 0.07 -0.00 0.01 0.01 0.01 6 8 -0.01 -0.01 -0.00 -0.13 -0.08 -0.00 0.00 0.00 -0.02 7 6 -0.00 0.00 0.00 0.01 -0.15 0.00 0.00 0.00 0.10 8 6 -0.12 -0.09 -0.00 0.18 -0.23 0.00 -0.00 0.00 0.13 9 6 -0.31 0.07 0.00 -0.13 -0.17 -0.00 0.00 0.00 -0.14 10 6 0.05 0.35 -0.00 -0.17 -0.17 0.00 0.00 0.00 0.18 11 6 0.12 0.09 0.00 -0.18 0.24 -0.00 0.00 -0.00 -0.13 12 6 0.34 -0.07 -0.00 0.24 0.09 0.00 -0.00 -0.00 0.19 13 6 -0.04 -0.32 0.00 0.26 0.09 -0.00 -0.00 -0.00 -0.14 14 1 -0.20 -0.24 0.00 0.02 0.20 -0.00 -0.00 -0.00 -0.50 15 1 0.33 0.10 -0.00 0.27 -0.27 0.00 -0.00 0.00 0.03 16 1 -0.23 -0.16 0.00 -0.19 0.23 -0.00 0.00 -0.00 -0.59 17 1 0.21 0.27 -0.00 0.13 -0.30 0.00 -0.00 0.00 0.03 18 1 -0.30 -0.09 0.00 -0.16 0.12 -0.00 0.00 -0.00 -0.49 19 8 -0.01 -0.02 -0.00 -0.01 0.17 -0.00 0.00 -0.00 -0.03 20 1 -0.00 0.01 -0.00 -0.06 0.13 -0.00 -0.03 0.01 0.02 21 1 -0.00 0.01 0.00 -0.06 0.13 0.00 0.03 -0.01 0.02 16 17 18 A" A" A" Frequencies -- 722.4619 810.0846 823.8162 Red. masses -- 1.7016 1.2552 2.2942 Frc consts -- 0.5233 0.4853 0.9174 IR Inten -- 87.3070 0.0231 1.3095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 0.07 0.00 -0.00 0.04 2 6 -0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.03 3 1 0.00 0.00 0.01 -0.00 -0.00 -0.17 0.00 0.00 -0.13 4 1 -0.02 -0.02 0.01 0.29 0.29 -0.17 0.21 0.21 -0.13 5 1 0.02 0.02 0.01 -0.29 -0.29 -0.17 -0.21 -0.21 -0.13 6 8 0.00 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 7 6 0.00 -0.00 0.20 0.00 -0.00 -0.08 0.00 -0.00 0.25 8 6 -0.00 0.00 0.01 -0.00 -0.00 0.08 -0.00 0.00 -0.18 9 6 0.00 0.00 -0.06 -0.00 0.00 -0.02 0.00 -0.00 0.03 10 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 11 6 -0.00 0.00 -0.08 0.00 -0.00 -0.04 -0.00 0.00 0.09 12 6 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.02 13 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.02 -0.00 0.00 0.03 14 1 0.00 -0.00 0.32 -0.00 -0.00 -0.00 0.00 0.00 0.06 15 1 0.00 0.00 0.53 0.00 0.00 0.18 0.00 -0.00 -0.37 16 1 -0.00 0.00 0.44 -0.00 -0.00 0.18 0.00 0.00 -0.42 17 1 -0.00 0.00 0.51 -0.00 0.00 0.15 0.00 -0.00 -0.33 18 1 0.00 0.00 0.30 0.00 -0.00 -0.03 0.00 0.00 0.11 19 8 -0.00 0.00 -0.06 0.00 -0.00 0.02 -0.00 0.00 -0.07 20 1 -0.06 0.01 0.03 0.38 0.20 -0.22 0.24 0.17 -0.14 21 1 0.06 -0.01 0.03 -0.38 -0.20 -0.22 -0.24 -0.17 -0.14 19 20 21 A' A" A' Frequencies -- 861.7852 863.0164 888.4961 Red. masses -- 5.9790 1.2468 2.7896 Frc consts -- 2.6162 0.5471 1.2975 IR Inten -- 6.0038 0.0420 4.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.00 0.00 0.00 0.17 -0.06 -0.00 2 6 -0.09 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.18 0.00 3 1 0.31 0.21 -0.00 0.00 0.00 -0.00 -0.57 -0.54 -0.00 4 1 -0.05 -0.36 -0.03 0.00 0.00 -0.00 -0.06 0.22 0.04 5 1 -0.05 -0.36 0.03 -0.00 -0.00 -0.00 -0.06 0.22 -0.04 6 8 0.34 0.18 -0.00 0.00 0.00 0.00 -0.13 0.16 0.00 7 6 -0.18 0.16 0.00 -0.00 0.00 -0.00 0.00 0.13 0.00 8 6 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 9 6 -0.04 -0.08 0.00 -0.00 -0.00 -0.07 -0.04 -0.05 -0.00 10 6 -0.05 -0.13 0.00 -0.00 -0.00 -0.08 -0.02 -0.08 -0.00 11 6 -0.05 0.06 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 12 6 0.16 0.00 -0.00 0.00 0.00 0.08 0.06 0.00 0.00 13 6 0.11 0.03 -0.00 0.00 0.00 0.07 0.02 -0.00 -0.00 14 1 0.12 0.02 0.00 0.00 0.00 -0.48 0.01 0.01 -0.00 15 1 0.18 -0.17 0.00 0.00 -0.00 -0.50 0.06 -0.04 -0.00 16 1 -0.06 0.05 -0.00 -0.00 0.00 0.04 0.02 0.04 -0.00 17 1 0.09 -0.20 -0.00 0.00 -0.00 0.55 0.06 -0.12 0.00 18 1 -0.05 -0.09 -0.00 -0.00 -0.00 0.44 -0.04 -0.07 -0.00 19 8 -0.24 -0.15 0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.00 20 1 0.04 -0.20 -0.01 0.00 0.00 -0.00 0.14 0.16 0.01 21 1 0.04 -0.20 0.01 -0.00 -0.00 -0.00 0.14 0.16 -0.01 22 23 24 A" A" A" Frequencies -- 958.0680 993.3615 1007.0096 Red. masses -- 1.4535 1.3729 1.3061 Frc consts -- 0.7861 0.7982 0.7804 IR Inten -- 1.3737 0.0429 0.0941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.02 8 6 -0.00 0.00 -0.08 -0.00 0.00 0.01 0.00 0.00 -0.01 9 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.09 -0.00 -0.00 0.07 10 6 0.00 -0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.10 11 6 0.00 -0.00 -0.11 0.00 -0.00 0.03 0.00 -0.00 0.09 12 6 0.00 -0.00 -0.01 -0.00 0.00 -0.10 -0.00 -0.00 -0.06 13 6 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.03 14 1 0.00 0.00 -0.59 0.00 0.00 -0.51 0.00 0.00 -0.21 15 1 0.00 -0.00 0.06 -0.00 -0.00 0.56 -0.00 -0.00 0.38 16 1 0.00 -0.00 0.60 -0.00 -0.00 -0.20 0.00 -0.00 -0.50 17 1 0.00 -0.00 -0.12 0.00 -0.00 -0.32 0.00 -0.00 0.57 18 1 -0.00 -0.00 -0.48 -0.00 -0.00 0.50 -0.00 -0.00 -0.45 19 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 26 27 A' A' A' Frequencies -- 1020.5536 1034.8360 1048.1941 Red. masses -- 5.8542 3.3234 2.2347 Frc consts -- 3.5924 2.0969 1.4466 IR Inten -- 2.4160 15.6805 34.7714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.00 0.01 0.30 0.00 -0.01 0.08 -0.00 2 6 -0.03 -0.06 0.00 -0.09 -0.19 -0.00 -0.02 -0.04 -0.00 3 1 -0.13 -0.12 -0.00 -0.35 -0.34 0.00 -0.07 -0.07 0.00 4 1 -0.05 -0.01 0.02 -0.17 -0.06 0.05 -0.04 -0.01 0.01 5 1 -0.05 -0.01 -0.02 -0.17 -0.06 -0.05 -0.04 -0.01 -0.01 6 8 0.03 -0.01 -0.00 0.11 -0.06 -0.00 0.03 -0.05 0.00 7 6 -0.01 -0.01 0.00 -0.01 -0.10 0.00 0.00 -0.01 -0.00 8 6 0.01 -0.02 -0.00 0.03 -0.08 0.00 -0.01 0.01 -0.00 9 6 0.37 0.02 0.00 -0.05 -0.01 -0.00 0.06 0.08 0.00 10 6 0.02 0.01 -0.00 0.06 0.10 -0.00 -0.13 -0.12 -0.00 11 6 -0.23 0.32 0.00 0.02 -0.05 -0.00 0.06 -0.09 0.00 12 6 -0.01 -0.01 -0.00 -0.09 -0.02 0.00 0.16 0.09 -0.00 13 6 -0.14 -0.33 0.00 0.05 0.08 -0.00 -0.09 -0.02 0.00 14 1 -0.14 -0.35 -0.00 0.07 0.07 0.00 -0.40 0.12 -0.00 15 1 -0.02 -0.09 0.00 -0.08 -0.10 -0.00 0.13 0.46 0.00 16 1 -0.25 0.33 -0.00 -0.03 -0.07 0.00 0.07 -0.10 -0.00 17 1 0.08 0.01 0.00 0.07 0.10 -0.00 -0.47 0.02 0.00 18 1 0.39 -0.01 -0.00 -0.05 -0.07 0.00 0.03 0.46 0.00 19 8 -0.01 0.00 0.00 -0.03 0.01 -0.00 0.01 0.00 0.00 20 1 0.03 0.14 -0.01 0.08 0.46 -0.04 0.01 0.10 -0.01 21 1 0.03 0.14 0.01 0.08 0.46 0.04 0.01 0.10 0.01 28 29 30 A' A' A' Frequencies -- 1098.5780 1128.1888 1140.2701 Red. masses -- 1.6369 2.9063 2.8970 Frc consts -- 1.1640 2.1795 2.2193 IR Inten -- 45.2638 114.5031 78.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.21 -0.05 0.00 -0.16 -0.09 0.00 2 6 -0.01 -0.01 -0.00 -0.15 0.03 -0.00 0.17 -0.02 -0.00 3 1 -0.00 -0.00 0.00 0.30 0.29 0.00 -0.28 -0.28 0.00 4 1 -0.01 -0.01 0.00 -0.04 -0.42 -0.07 0.08 0.43 0.06 5 1 -0.01 -0.01 -0.00 -0.04 -0.42 0.07 0.08 0.43 -0.06 6 8 0.00 -0.06 -0.00 -0.07 0.15 -0.00 0.10 0.16 -0.00 7 6 0.01 0.04 -0.00 -0.02 -0.12 0.00 -0.03 -0.11 0.00 8 6 0.03 0.05 0.00 0.12 -0.15 -0.00 0.10 -0.14 -0.00 9 6 -0.10 0.05 -0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 6 -0.00 -0.09 0.00 0.00 0.06 0.00 0.01 0.05 0.00 11 6 0.06 0.06 -0.00 0.03 -0.02 -0.00 0.03 -0.02 -0.00 12 6 -0.08 0.01 0.00 -0.08 0.02 -0.00 -0.07 0.02 -0.00 13 6 0.03 -0.11 -0.00 -0.01 -0.04 0.00 0.01 -0.04 0.00 14 1 0.43 -0.29 -0.00 -0.17 0.02 -0.00 -0.10 0.00 -0.00 15 1 -0.10 0.20 0.00 -0.10 0.20 0.00 -0.09 0.20 -0.00 16 1 0.43 0.32 -0.00 0.10 0.04 0.00 0.09 0.03 0.00 17 1 0.25 -0.22 -0.00 -0.07 0.09 -0.00 -0.05 0.08 -0.00 18 1 -0.14 0.45 0.00 -0.02 0.38 -0.00 -0.02 0.38 0.00 19 8 -0.00 -0.00 0.00 -0.03 0.03 -0.00 -0.09 0.00 -0.00 20 1 0.00 0.01 -0.00 0.16 0.01 0.02 -0.17 -0.04 -0.00 21 1 0.00 0.01 0.00 0.16 0.01 -0.02 -0.17 -0.04 0.00 31 32 33 A" A' A' Frequencies -- 1178.3106 1184.6355 1198.5431 Red. masses -- 1.5469 1.1384 1.1561 Frc consts -- 1.2654 0.9413 0.9785 IR Inten -- 3.3784 0.3828 41.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.17 -0.00 0.00 0.00 0.00 -0.01 -0.00 2 6 -0.00 0.00 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.00 0.25 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.30 -0.25 0.11 0.00 0.01 0.00 0.00 -0.00 -0.00 5 1 0.30 0.25 0.11 0.00 0.01 -0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.05 0.00 0.00 -0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.04 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.00 10 6 0.00 -0.00 0.00 -0.05 0.02 0.00 -0.05 0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.06 0.04 -0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.00 0.06 -0.00 13 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.05 -0.03 0.00 14 1 0.00 -0.00 -0.01 -0.12 0.05 -0.00 0.48 -0.23 0.00 15 1 -0.00 0.00 0.00 0.04 -0.43 0.00 -0.05 0.54 -0.00 16 1 -0.00 -0.00 -0.00 0.56 0.40 -0.00 -0.03 -0.01 0.00 17 1 0.00 -0.00 0.00 -0.47 0.21 0.00 -0.39 0.17 0.00 18 1 0.00 0.00 0.00 0.01 -0.20 0.00 0.04 -0.47 -0.00 19 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.45 -0.24 -0.14 -0.00 0.00 -0.00 -0.00 0.03 0.00 21 1 -0.45 0.24 -0.14 -0.00 0.00 0.00 -0.00 0.03 -0.00 34 35 36 A' A" A' Frequencies -- 1280.9681 1296.6776 1335.2400 Red. masses -- 4.3217 1.0995 4.6118 Frc consts -- 4.1781 1.0892 4.8444 IR Inten -- 521.3113 0.9662 13.3409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.00 2 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.00 3 1 -0.02 -0.03 -0.00 0.00 0.00 0.11 0.01 0.01 0.00 4 1 -0.03 0.03 0.03 -0.18 -0.14 0.05 0.01 0.01 -0.01 5 1 -0.03 0.03 -0.03 0.18 0.14 0.05 0.01 0.01 0.01 6 8 -0.04 -0.13 0.00 -0.00 0.00 0.03 0.02 0.00 0.00 7 6 0.01 0.39 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.00 8 6 0.22 -0.19 -0.00 -0.00 0.00 -0.00 0.26 0.22 0.00 9 6 0.00 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.00 10 6 -0.01 0.09 0.00 0.00 -0.00 0.00 -0.22 0.07 0.00 11 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.11 -0.00 12 6 -0.09 0.01 0.00 0.00 0.00 -0.00 0.01 -0.23 0.00 13 6 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.18 0.06 0.00 14 1 -0.34 0.14 0.00 -0.00 0.00 0.00 -0.18 0.06 -0.00 15 1 -0.13 0.38 -0.00 0.00 -0.00 -0.00 -0.06 0.47 0.00 16 1 -0.08 -0.06 0.00 0.00 0.00 0.00 -0.13 -0.10 -0.00 17 1 -0.22 0.20 0.00 0.00 -0.00 -0.00 0.49 -0.26 -0.00 18 1 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.24 0.00 19 8 -0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 20 1 0.03 -0.39 -0.00 -0.02 0.66 0.01 -0.01 0.10 -0.01 21 1 0.03 -0.39 0.00 0.02 -0.66 0.01 -0.01 0.10 0.01 37 38 39 A' A' A' Frequencies -- 1352.5400 1400.4027 1425.9808 Red. masses -- 1.4965 1.3147 1.3800 Frc consts -- 1.6130 1.5191 1.6533 IR Inten -- 6.7339 7.9019 7.9616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 -0.11 -0.00 0.04 0.09 -0.00 2 6 0.00 0.00 -0.00 -0.07 -0.04 0.00 -0.06 -0.13 0.00 3 1 -0.00 -0.00 0.00 0.35 0.23 -0.00 0.46 0.22 -0.00 4 1 -0.00 -0.01 0.00 0.16 0.24 -0.15 0.07 0.46 -0.09 5 1 -0.00 -0.01 -0.00 0.16 0.24 0.15 0.07 0.46 0.09 6 8 -0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.02 0.02 0.00 7 6 0.00 0.03 -0.00 -0.01 0.07 0.00 0.01 -0.05 -0.00 8 6 -0.05 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 9 6 0.04 -0.12 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 10 6 -0.01 0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 0.08 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 13 6 -0.09 0.07 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 14 1 0.55 -0.21 -0.00 -0.05 0.02 -0.00 0.04 -0.02 0.00 15 1 0.05 -0.27 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 16 1 -0.26 -0.18 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.28 0.16 -0.00 -0.04 0.03 -0.00 0.02 -0.01 0.00 18 1 -0.02 0.57 -0.00 -0.00 0.03 0.00 0.00 -0.01 -0.00 19 8 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 20 1 0.00 -0.01 -0.00 0.05 0.53 -0.07 -0.02 -0.36 0.06 21 1 0.00 -0.01 0.00 0.05 0.53 0.07 -0.02 -0.36 -0.06 40 41 42 A' A" A' Frequencies -- 1485.0229 1487.8554 1498.7791 Red. masses -- 2.1821 1.0386 1.0480 Frc consts -- 2.8353 1.3546 1.3870 IR Inten -- 13.9740 7.4124 3.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.02 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.01 -0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.71 -0.25 -0.14 -0.00 4 1 0.01 0.00 -0.00 -0.11 0.48 0.05 0.45 -0.09 -0.34 5 1 0.01 0.00 0.00 0.11 -0.48 0.05 0.45 -0.09 0.34 6 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.13 -0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.10 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.07 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.11 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.08 -0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.01 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.18 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.04 0.46 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.53 0.38 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.41 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.09 0.18 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 8 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 -0.00 -0.01 -0.04 -0.02 0.00 -0.29 -0.02 0.21 21 1 0.01 -0.00 0.01 0.04 0.02 0.00 -0.29 -0.02 -0.21 43 44 45 A' A' A' Frequencies -- 1517.6860 1527.7091 1620.4651 Red. masses -- 1.0909 2.1549 5.5054 Frc consts -- 1.4804 2.9632 8.5176 IR Inten -- 7.4145 0.4680 5.9851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 2 6 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.15 -0.08 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 4 1 0.26 -0.03 -0.20 0.05 -0.00 -0.04 0.00 0.00 -0.00 5 1 0.26 -0.03 0.20 0.05 -0.00 0.04 0.00 0.00 0.00 6 8 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 -0.04 -0.00 -0.05 0.03 0.00 8 6 0.00 -0.01 -0.00 -0.08 0.12 0.00 -0.24 -0.17 -0.00 9 6 0.00 0.01 0.00 -0.04 -0.11 -0.00 0.10 0.18 0.00 10 6 -0.01 0.00 -0.00 0.15 -0.03 0.00 -0.21 -0.06 0.00 11 6 0.01 -0.01 -0.00 -0.06 0.08 -0.00 0.30 0.20 0.00 12 6 0.00 0.01 0.00 -0.02 -0.15 0.00 -0.14 -0.15 -0.00 13 6 -0.01 0.00 -0.00 0.12 -0.00 -0.00 0.23 0.01 0.00 14 1 0.04 -0.03 0.00 -0.38 0.24 -0.00 -0.23 0.23 -0.00 15 1 0.01 -0.05 -0.00 -0.09 0.47 0.00 -0.19 0.15 0.00 16 1 0.00 -0.01 -0.00 -0.08 0.09 -0.00 -0.43 -0.32 -0.00 17 1 0.04 -0.03 0.00 -0.43 0.24 -0.00 0.11 -0.23 0.00 18 1 0.01 -0.05 0.00 -0.10 0.41 0.00 0.14 -0.24 -0.00 19 8 -0.00 0.00 -0.00 0.01 0.00 0.00 0.06 -0.01 -0.00 20 1 0.47 -0.13 -0.37 0.08 -0.04 -0.06 0.00 -0.01 -0.00 21 1 0.47 -0.13 0.37 0.08 -0.04 0.06 0.00 -0.01 0.00 46 47 48 A' A' A' Frequencies -- 1640.6019 1753.0390 3035.3628 Red. masses -- 5.3775 12.3476 1.0349 Frc consts -- 8.5279 22.3571 5.6177 IR Inten -- 12.5474 277.3206 17.6943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.04 -0.00 3 1 -0.00 -0.00 -0.00 0.05 0.05 -0.00 -0.32 0.49 -0.00 4 1 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.33 -0.01 0.47 5 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.33 -0.01 -0.47 6 8 0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.02 0.02 -0.00 0.81 0.00 -0.00 0.00 0.00 -0.00 8 6 0.11 -0.18 0.00 -0.13 -0.01 0.00 -0.00 -0.00 0.00 9 6 -0.10 0.29 -0.00 0.03 0.04 0.00 0.00 0.00 -0.00 10 6 0.20 -0.19 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 11 6 -0.07 0.12 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 12 6 0.09 -0.26 -0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.00 13 6 -0.22 0.19 0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 14 1 0.39 -0.08 -0.00 0.00 0.05 -0.00 0.00 0.00 -0.00 15 1 0.04 0.35 0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.00 16 1 -0.11 0.11 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 0.00 17 1 -0.34 0.05 -0.00 0.04 -0.04 0.00 0.00 0.00 -0.00 18 1 -0.05 -0.42 0.00 0.06 -0.06 -0.00 0.00 0.00 -0.00 19 8 -0.00 -0.00 -0.00 -0.51 -0.02 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.01 0.00 0.01 0.13 0.04 -0.01 -0.00 -0.01 21 1 -0.00 0.01 -0.00 0.01 0.13 -0.04 -0.01 -0.00 0.01 49 50 51 A' A" A' Frequencies -- 3051.8264 3083.9685 3099.7783 Red. masses -- 1.0578 1.1067 1.1005 Frc consts -- 5.8048 6.2016 6.2302 IR Inten -- 14.5973 0.9666 25.2656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.00 -0.00 -0.00 -0.08 0.01 -0.00 -0.00 2 6 0.01 -0.01 -0.00 -0.00 0.00 0.05 0.07 -0.05 0.00 3 1 -0.07 0.10 0.00 0.00 -0.00 0.01 -0.42 0.67 0.00 4 1 -0.03 -0.00 -0.04 -0.24 0.01 -0.32 -0.23 -0.01 -0.34 5 1 -0.03 -0.00 0.04 0.24 -0.01 -0.32 -0.23 -0.01 0.34 6 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.39 0.01 0.58 0.34 0.02 0.47 -0.06 -0.00 -0.09 21 1 0.39 0.01 -0.58 -0.34 -0.02 0.47 -0.06 -0.00 0.09 52 53 54 A" A' A' Frequencies -- 3111.1185 3163.0531 3174.5737 Red. masses -- 1.1058 1.0860 1.0896 Frc consts -- 6.3062 6.4020 6.4699 IR Inten -- 36.0804 0.2098 11.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.35 -0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.35 0.00 0.47 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 10 6 -0.00 0.00 0.00 0.02 0.04 -0.00 -0.02 -0.05 -0.00 11 6 0.00 -0.00 -0.00 0.04 -0.05 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.06 -0.01 0.00 13 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 14 1 0.00 0.00 -0.00 -0.04 -0.09 -0.00 -0.07 -0.14 0.00 15 1 -0.00 -0.00 -0.00 0.50 0.05 0.00 0.68 0.06 0.00 16 1 -0.00 0.00 -0.00 -0.41 0.58 -0.00 0.01 -0.03 0.00 17 1 -0.00 -0.00 -0.00 -0.19 -0.42 0.00 0.28 0.62 -0.00 18 1 -0.00 -0.00 -0.00 0.11 0.01 0.00 -0.20 -0.02 0.00 19 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.23 0.01 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.23 -0.01 0.32 -0.00 0.00 0.00 -0.00 0.00 0.00 55 56 57 A' A' A' Frequencies -- 3184.4526 3199.0764 3206.3622 Red. masses -- 1.0942 1.0933 1.0928 Frc consts -- 6.5377 6.5920 6.6191 IR Inten -- 15.1299 5.1179 2.8867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.02 0.00 -0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 10 6 -0.02 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 11 6 0.04 -0.05 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 12 6 0.04 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 13 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.08 0.00 14 1 0.08 0.16 0.00 0.04 0.09 -0.00 0.40 0.87 -0.00 15 1 -0.46 -0.05 -0.00 -0.03 -0.00 0.00 0.25 0.02 0.00 16 1 -0.40 0.56 -0.00 -0.06 0.09 0.00 0.04 -0.06 -0.00 17 1 0.19 0.41 -0.00 0.13 0.30 -0.00 -0.02 -0.05 -0.00 18 1 -0.27 -0.02 -0.00 0.93 0.08 0.00 -0.07 -0.01 0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 650.490967 2977.423878 3605.436025 X -0.310974 0.950418 0.000000 Y 0.950418 0.310974 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13315 0.02909 0.02402 Rotational constants (GHZ): 2.77443 0.60614 0.50056 Zero-point vibrational energy 448894.1 (Joules/Mol) 107.28826 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.59 109.74 143.68 162.33 270.65 (Kelvin) 378.44 384.15 471.51 564.08 597.01 652.11 717.25 912.82 992.73 1005.92 1039.46 1165.53 1185.29 1239.92 1241.69 1278.35 1378.45 1429.23 1448.86 1468.35 1488.90 1508.12 1580.61 1623.21 1640.59 1695.33 1704.43 1724.44 1843.03 1865.63 1921.11 1946.00 2014.87 2051.67 2136.62 2140.69 2156.41 2183.61 2198.03 2331.49 2360.46 2522.23 4367.21 4390.90 4437.14 4459.89 4476.21 4550.93 4567.50 4581.72 4602.76 4613.24 Zero-point correction= 0.170975 (Hartree/Particle) Thermal correction to Energy= 0.181114 Thermal correction to Enthalpy= 0.182059 Thermal correction to Gibbs Free Energy= 0.134286 Sum of electronic and zero-point Energies= -499.429298 Sum of electronic and thermal Energies= -499.419158 Sum of electronic and thermal Enthalpies= -499.418214 Sum of electronic and thermal Free Energies= -499.465987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.651 37.464 100.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 30.325 Vibrational 111.874 31.502 29.293 Vibration 1 0.594 1.981 5.292 Vibration 2 0.599 1.965 3.985 Vibration 3 0.604 1.949 3.457 Vibration 4 0.607 1.939 3.220 Vibration 5 0.633 1.856 2.246 Vibration 6 0.670 1.741 1.642 Vibration 7 0.672 1.734 1.616 Vibration 8 0.711 1.620 1.271 Vibration 9 0.759 1.487 0.992 Vibration 10 0.778 1.438 0.909 Vibration 11 0.812 1.354 0.786 Vibration 12 0.854 1.253 0.662 Q Log10(Q) Ln(Q) Total Bot 0.170903D-61 -61.767251 -142.224352 Total V=0 0.750920D+17 16.875594 38.857491 Vib (Bot) 0.250033D-75 -75.602003 -174.080045 Vib (Bot) 1 0.526069D+01 0.721043 1.660262 Vib (Bot) 2 0.270172D+01 0.431641 0.993890 Vib (Bot) 3 0.205520D+01 0.312854 0.720373 Vib (Bot) 4 0.181416D+01 0.258677 0.595625 Vib (Bot) 5 0.106467D+01 0.027215 0.062664 Vib (Bot) 6 0.737338D+00 -0.132333 -0.304709 Vib (Bot) 7 0.724924D+00 -0.139708 -0.321689 Vib (Bot) 8 0.570941D+00 -0.243409 -0.560470 Vib (Bot) 9 0.457247D+00 -0.339849 -0.782531 Vib (Bot) 10 0.424793D+00 -0.371823 -0.856153 Vib (Bot) 11 0.377364D+00 -0.423240 -0.974546 Vib (Bot) 12 0.330117D+00 -0.481332 -1.108307 Vib (V=0) 0.109861D+04 3.040842 7.001797 Vib (V=0) 1 0.578440D+01 0.762258 1.755164 Vib (V=0) 2 0.324760D+01 0.511563 1.177916 Vib (V=0) 3 0.261515D+01 0.417496 0.961320 Vib (V=0) 4 0.238181D+01 0.376906 0.867859 Vib (V=0) 5 0.167623D+01 0.224334 0.516548 Vib (V=0) 6 0.139088D+01 0.143290 0.329937 Vib (V=0) 7 0.138063D+01 0.140078 0.322542 Vib (V=0) 8 0.125893D+01 0.100001 0.230261 Vib (V=0) 9 0.117755D+01 0.070980 0.163437 Vib (V=0) 10 0.115609D+01 0.062990 0.145040 Vib (V=0) 11 0.112642D+01 0.051701 0.119045 Vib (V=0) 12 0.109915D+01 0.041056 0.094535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722581D+08 7.858886 18.095755 Rotational 0.945944D+06 5.975865 13.759939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155181 0.000000000 0.000008731 2 6 -0.000041972 0.000000000 -0.000019277 3 1 -0.000004847 -0.000000000 -0.000013485 4 1 -0.000000855 0.000001502 0.000011362 5 1 -0.000000855 -0.000001502 0.000011362 6 8 -0.000016808 0.000000000 0.000013624 7 6 0.000026309 0.000000000 0.000055855 8 6 -0.000024770 -0.000000000 -0.000055622 9 6 -0.000070692 -0.000000000 -0.000026772 10 6 0.000047177 0.000000000 0.000048988 11 6 0.000036669 0.000000000 0.000058677 12 6 -0.000040201 -0.000000000 -0.000060493 13 6 0.000033873 0.000000000 0.000004791 14 1 -0.000017395 -0.000000000 -0.000030813 15 1 -0.000000223 -0.000000000 -0.000007216 16 1 0.000004567 0.000000000 -0.000001926 17 1 -0.000008280 -0.000000000 0.000003428 18 1 -0.000007241 0.000000000 0.000016234 19 8 0.000010177 0.000000000 0.000002084 20 1 -0.000039908 0.000013210 -0.000009766 21 1 -0.000039908 -0.000013210 -0.000009766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155181 RMS 0.000031340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084236 RMS 0.000019163 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 --- 0.00245 0.00279 0.00343 0.01610 0.01710 Eigenvalues --- 0.01752 0.01972 0.02116 0.02359 0.02491 Eigenvalues --- 0.02708 0.02834 0.02849 0.04343 0.04491 Eigenvalues --- 0.04656 0.06093 0.06958 0.09419 0.10875 Eigenvalues --- 0.11301 0.11666 0.11952 0.12407 0.12424 Eigenvalues --- 0.12631 0.13386 0.16525 0.18677 0.19482 Eigenvalues --- 0.19709 0.20519 0.22662 0.23138 0.24150 Eigenvalues --- 0.26212 0.28657 0.30137 0.32522 0.33026 Eigenvalues --- 0.33469 0.33514 0.34328 0.34950 0.35435 Eigenvalues --- 0.35491 0.35746 0.35910 0.36279 0.37848 Eigenvalues --- 0.41218 0.42560 0.44351 0.45816 0.46074 Eigenvalues --- 0.50601 0.83451 Angle between quadratic step and forces= 45.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022246 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.23D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85904 -0.00001 0.00000 -0.00007 -0.00007 2.85897 R2 2.73445 0.00002 0.00000 0.00030 0.00030 2.73475 R3 2.06218 -0.00003 0.00000 -0.00010 -0.00010 2.06208 R4 2.06218 -0.00003 0.00000 -0.00010 -0.00010 2.06208 R5 2.06418 -0.00001 0.00000 -0.00001 -0.00001 2.06416 R6 2.06268 0.00001 0.00000 0.00001 0.00001 2.06269 R7 2.06268 0.00001 0.00000 0.00001 0.00001 2.06269 R8 2.54904 -0.00001 0.00000 -0.00006 -0.00006 2.54898 R9 2.81712 0.00006 0.00000 0.00017 0.00017 2.81730 R10 2.28601 0.00001 0.00000 0.00003 0.00003 2.28604 R11 2.63921 -0.00001 0.00000 0.00000 0.00000 2.63921 R12 2.64003 -0.00001 0.00000 -0.00005 -0.00005 2.63998 R13 2.62304 -0.00006 0.00000 -0.00018 -0.00018 2.62287 R14 2.04517 -0.00002 0.00000 -0.00004 -0.00004 2.04513 R15 2.63154 -0.00003 0.00000 -0.00002 -0.00002 2.63151 R16 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 R17 2.63043 -0.00008 0.00000 -0.00021 -0.00021 2.63022 R18 2.04793 -0.00000 0.00000 -0.00001 -0.00001 2.04793 R19 2.62547 0.00001 0.00000 0.00008 0.00008 2.62554 R20 2.04734 -0.00000 0.00000 -0.00001 -0.00001 2.04733 R21 2.04337 -0.00003 0.00000 -0.00008 -0.00008 2.04329 A1 1.87986 -0.00003 0.00000 -0.00024 -0.00024 1.87961 A2 1.95652 0.00003 0.00000 0.00026 0.00026 1.95678 A3 1.95652 0.00003 0.00000 0.00026 0.00026 1.95678 A4 1.89455 -0.00001 0.00000 -0.00027 -0.00027 1.89428 A5 1.89455 -0.00001 0.00000 -0.00027 -0.00027 1.89428 A6 1.88025 -0.00000 0.00000 0.00023 0.00023 1.88048 A7 1.91274 -0.00002 0.00000 -0.00011 -0.00011 1.91264 A8 1.93895 0.00002 0.00000 0.00009 0.00009 1.93904 A9 1.93895 0.00002 0.00000 0.00009 0.00009 1.93904 A10 1.88909 0.00000 0.00000 -0.00003 -0.00003 1.88905 A11 1.88909 0.00000 0.00000 -0.00003 -0.00003 1.88905 A12 1.89363 -0.00001 0.00000 -0.00001 -0.00001 1.89361 A13 2.02456 -0.00006 0.00000 -0.00024 -0.00024 2.02432 A14 1.96605 0.00005 0.00000 0.00019 0.00019 1.96624 A15 2.14959 -0.00004 0.00000 -0.00005 -0.00005 2.14954 A16 2.16754 -0.00002 0.00000 -0.00013 -0.00013 2.16741 A17 2.05827 0.00003 0.00000 0.00013 0.00013 2.05840 A18 2.13597 -0.00000 0.00000 -0.00007 -0.00007 2.13590 A19 2.08895 -0.00003 0.00000 -0.00006 -0.00006 2.08889 A20 2.09731 0.00000 0.00000 -0.00001 -0.00001 2.09729 A21 2.07111 -0.00001 0.00000 -0.00007 -0.00007 2.07104 A22 2.11477 0.00001 0.00000 0.00009 0.00009 2.11486 A23 2.09449 0.00002 0.00000 0.00006 0.00006 2.09455 A24 2.09262 0.00000 0.00000 0.00006 0.00006 2.09268 A25 2.09607 -0.00002 0.00000 -0.00012 -0.00012 2.09595 A26 2.09482 0.00001 0.00000 0.00003 0.00003 2.09484 A27 2.09452 -0.00001 0.00000 -0.00007 -0.00007 2.09444 A28 2.09385 -0.00000 0.00000 0.00005 0.00005 2.09390 A29 2.09661 -0.00001 0.00000 -0.00007 -0.00007 2.09655 A30 2.09540 0.00000 0.00000 0.00003 0.00003 2.09543 A31 2.09117 0.00001 0.00000 0.00004 0.00004 2.09121 A32 2.09419 0.00001 0.00000 0.00005 0.00005 2.09425 A33 2.08735 0.00001 0.00000 0.00007 0.00007 2.08742 A34 2.10164 -0.00002 0.00000 -0.00013 -0.00013 2.10152 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05488 -0.00000 0.00000 -0.00005 -0.00005 -1.05494 D3 1.05488 0.00000 0.00000 0.00005 0.00005 1.05494 D4 1.05861 0.00002 0.00000 0.00034 0.00034 1.05895 D5 -3.13787 0.00001 0.00000 0.00029 0.00029 -3.13758 D6 -1.02810 0.00002 0.00000 0.00039 0.00039 -1.02771 D7 -1.05861 -0.00002 0.00000 -0.00034 -0.00034 -1.05895 D8 1.02810 -0.00002 0.00000 -0.00039 -0.00039 1.02771 D9 3.13787 -0.00001 0.00000 -0.00029 -0.00029 3.13758 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01958 0.00001 0.00000 0.00001 0.00001 -1.01957 D12 1.01958 -0.00001 0.00000 -0.00001 -0.00001 1.01957 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-8.389893D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,6) 1.447 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3489 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4908 -DE/DX = 0.0001 ! ! R10 R(7,19) 1.2097 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3966 -DE/DX = 0.0 ! ! R12 R(8,13) 1.397 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3881 -DE/DX = -0.0001 ! ! R14 R(9,18) 1.0823 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,12) 1.392 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0834 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7079 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.1002 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1002 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.5497 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.5497 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5921 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0936 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0936 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2367 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2367 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4969 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9988 -DE/DX = -0.0001 ! ! A14 A(6,7,8) 112.6465 -DE/DX = 0.0001 ! ! A15 A(6,7,19) 123.1626 -DE/DX = 0.0 ! ! A16 A(8,7,19) 124.1908 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.9302 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3818 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.6879 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.1668 -DE/DX = 0.0 ! ! A21 A(8,9,18) 118.6658 -DE/DX = 0.0 ! ! A22 A(10,9,18) 121.1674 -DE/DX = 0.0 ! ! A23 A(9,10,11) 120.0057 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.8985 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.0958 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0243 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.0069 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9688 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.127 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0576 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.8154 -DE/DX = 0.0 ! ! A32 A(8,13,12) 119.9883 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.5963 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.4153 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4404 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4404 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.6539 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.7866 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -58.9057 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.6539 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 58.9057 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.7866 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.4176 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.4176 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.822257D+00 0.208997D+01 0.697139D+01 x -0.521963D+00 -0.132670D+01 -0.442538D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.635344D+00 0.161488D+01 0.538667D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113813D+03 0.168653D+02 0.187652D+02 aniso 0.727229D+02 0.107764D+02 0.119904D+02 xx 0.142880D+03 0.211726D+02 0.235577D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.700710D+02 0.103834D+02 0.115531D+02 zx 0.166155D+02 0.246216D+01 0.273952D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.128488D+03 0.190400D+02 0.211849D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.35988222 0.00000000 -0.03081058 6 1.35604917 0.00000000 2.25604530 1 3.32694647 0.00000000 1.64254075 1 1.04219587 1.67398881 3.41962885 1 1.04219587 -1.67398881 3.41962885 8 -2.94263038 0.00000000 0.86731779 6 -4.75052471 0.00000000 -0.92966200 6 -7.35270116 0.00000000 0.14962779 6 -9.38792563 0.00000000 -1.53064024 6 -11.84820104 0.00000000 -0.62102684 6 -12.29228129 0.00000000 1.97276954 6 -10.26958821 0.00000000 3.65440530 6 -7.80455242 0.00000000 2.75070001 1 -6.22673131 0.00000000 4.04910203 1 -10.61390944 0.00000000 5.67258703 1 -14.21311868 -0.00000000 2.68298916 1 -13.42079383 -0.00000000 -1.93177998 1 -9.00199720 0.00000000 -3.53906461 8 -4.28836115 0.00000000 -3.16846760 1 -0.07654114 -1.66548293 -1.21338684 1 -0.07654114 1.66548293 -1.21338684 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.822257D+00 0.208997D+01 0.697139D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.822257D+00 0.208997D+01 0.697139D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113813D+03 0.168653D+02 0.187652D+02 aniso 0.727229D+02 0.107764D+02 0.119904D+02 xx 0.153380D+03 0.227286D+02 0.252889D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.700710D+02 0.103834D+02 0.115531D+02 zx -0.383411D+01 -0.568157D+00 -0.632159D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.117988D+03 0.174840D+02 0.194536D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10O2\BESSELMAN\03-Au g-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C9H10O2 ethyl benzoate\\0,1\C,-0.1368009925,0.000000000 4,-0.1334888429\C,-0.2033760962,0.0000000005,1.3779863951\H,0.80858334 67,0.0000000005,1.7891923401\H,-0.7225746921,0.8858367314,1.7483305593 \H,-0.7225746921,-0.8858367304,1.7483305594\O,-1.494547895,0.000000000 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WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 49 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 49 minutes 29.2 seconds. File lengths (MBytes): RWF= 214 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 23:04:47 2024.