Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199125/Gau-1599313.inp" -scrdir="/scratch/webmo-1704971/199125/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1599314. 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 2-Jan-2025 ****************************************** ------------------------------------------------- #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; -------------------------- C8H8O3 methyl salicylate 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.5 B2 1.5 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.5 B10 1.05 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.275 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 119.99999 A7 119.99999 A8 119.99999 A9 120. A10 119.99999 A11 120. A12 120. A13 119.99999 A14 120.00001 A15 109.4712 A16 109.47121 A17 109.47121 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 -59.99999 D16 59.99999 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,16) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,15) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,14) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,13) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,12) 1.09 estimate D2E/DX2 ! ! R18 R(9,10) 1.5 estimate D2E/DX2 ! ! R19 R(10,11) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,13) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,13) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,12) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A27 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(9,10,11) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,16) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D8 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D9 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,15) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,15) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,14) 180.0 estimate D2E/DX2 ! ! D20 D(15,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(15,5,6,14) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,13) 180.0 estimate D2E/DX2 ! ! D24 D(14,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(14,6,7,13) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,12) 180.0 estimate D2E/DX2 ! ! D28 D(13,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(13,7,8,12) 0.0 estimate D2E/DX2 ! ! D30 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D32 D(12,8,9,4) 180.0 estimate D2E/DX2 ! ! D33 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(4,9,10,11) 0.0 estimate D2E/DX2 ! ! D35 D(8,9,10,11) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.790000 5 6 0 0.065385 0.000000 4.502250 6 6 0 0.065385 0.000000 5.926750 7 6 0 1.299038 0.000000 6.639000 8 6 0 2.532691 0.000000 5.926750 9 6 0 2.532691 0.000000 4.502250 10 8 0 3.831729 0.000000 3.752250 11 1 0 3.831729 0.000000 2.702250 12 1 0 3.476659 0.000000 6.471750 13 1 0 1.299038 0.000000 7.729000 14 1 0 -0.878583 0.000000 6.471750 15 1 0 -0.878583 0.000000 3.957250 16 8 0 2.403220 0.000000 1.612500 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 4.006445 2.632793 1.540000 0.000000 5 C 4.502725 3.002962 2.567982 1.424500 0.000000 6 C 5.927111 4.427233 3.878194 2.467306 1.424500 7 C 6.764896 5.300643 4.389000 2.849000 2.467306 8 C 6.445222 5.100063 3.878194 2.467306 2.849000 9 C 5.165731 3.927853 2.567982 1.424500 2.467306 10 O 5.362977 4.444635 2.944704 2.532972 3.840293 11 H 4.688742 4.015912 2.572752 2.756397 4.174368 12 H 7.346476 6.066750 4.750285 3.454536 3.939000 13 H 7.837407 6.363013 5.479000 3.939000 3.454535 14 H 6.531114 5.048783 4.750285 3.454536 2.184034 15 H 4.053608 2.609595 2.767081 2.184034 1.090000 16 O 2.894067 2.405852 1.275000 2.441459 3.717005 17 H 1.090000 2.127933 3.499006 4.760642 4.986848 18 H 1.090000 2.127933 2.870214 4.319583 4.966595 19 H 1.090000 2.127933 2.870214 4.319583 4.966595 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 O 4.349000 3.840293 2.532973 1.500000 0.000000 11 H 4.958099 4.681082 3.476334 2.219797 1.050000 12 H 3.454535 2.184034 1.090000 2.184034 2.742582 13 H 2.184034 1.090000 2.184034 3.454535 4.714771 14 H 1.090000 2.184034 3.454535 3.939000 5.439000 15 H 2.184034 3.454536 3.939000 3.454535 4.714771 16 O 4.906957 5.146350 4.316192 2.892649 2.572774 17 H 6.384348 7.378767 7.227812 6.029097 6.368022 18 H 6.368541 7.102203 6.665809 5.342449 5.360834 19 H 6.368541 7.102203 6.665809 5.342449 5.360834 11 12 13 14 15 11 H 0.000000 12 H 3.786186 0.000000 13 H 5.628742 2.514500 0.000000 14 H 6.032924 4.355242 2.514500 0.000000 15 H 4.874635 5.029000 4.355242 2.514500 0.000000 16 O 1.796717 4.976403 6.215367 5.863663 4.033371 17 H 5.745562 8.185797 8.420178 6.836709 4.323155 18 H 4.604163 7.502585 8.178904 7.032016 4.625832 19 H 4.604163 7.502585 8.178904 7.032016 4.625832 16 17 18 19 16 O 0.000000 17 H 3.959150 0.000000 18 H 2.875026 1.779962 0.000000 19 H 2.875026 1.779962 1.779962 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -3.752434 0.560144 -0.000000 2 8 0 -2.453396 -0.189856 -0.000000 3 6 0 -1.154358 0.560144 -0.000000 4 6 0 0.179321 -0.209856 0.000000 5 6 0 0.179321 -1.634356 -0.000000 6 6 0 1.412975 -2.346606 0.000000 7 6 0 2.646628 -1.634356 0.000000 8 6 0 2.646628 -0.209857 0.000000 9 6 0 1.412975 0.502394 0.000000 10 8 0 1.412975 2.002393 0.000000 11 1 0 0.503648 2.527394 0.000000 12 1 0 3.590596 0.335144 0.000000 13 1 0 3.590595 -2.179356 0.000000 14 1 0 1.412974 -3.436606 0.000000 15 1 0 -0.764646 -2.179356 -0.000000 16 8 0 -1.154358 1.835144 -0.000000 17 1 0 -4.580921 -0.148170 -0.000000 18 1 0 -3.810174 1.186801 0.889981 19 1 0 -3.810174 1.186801 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079676 0.7507506 0.5483364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8033315372 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 2.01D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 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') 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) = -535.466012499 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17695 -19.14130 -19.14052 -10.34432 -10.27456 Alpha occ. eigenvalues -- -10.23807 -10.22601 -10.21022 -10.20929 -10.20355 Alpha occ. eigenvalues -- -10.19849 -1.06868 -1.00913 -0.98998 -0.86632 Alpha occ. eigenvalues -- -0.78028 -0.75651 -0.71952 -0.64946 -0.62156 Alpha occ. eigenvalues -- -0.58685 -0.53326 -0.52044 -0.49173 -0.48184 Alpha occ. eigenvalues -- -0.47024 -0.46447 -0.45247 -0.43856 -0.42258 Alpha occ. eigenvalues -- -0.40033 -0.38543 -0.38482 -0.36541 -0.35093 Alpha occ. eigenvalues -- -0.33607 -0.31309 -0.29183 -0.27869 -0.24872 Alpha virt. eigenvalues -- -0.08030 -0.03226 -0.00203 0.00294 0.00653 Alpha virt. eigenvalues -- 0.01221 0.01979 0.02833 0.04302 0.04418 Alpha virt. eigenvalues -- 0.05188 0.05770 0.06027 0.07007 0.08988 Alpha virt. eigenvalues -- 0.09227 0.09286 0.09824 0.10243 0.10683 Alpha virt. eigenvalues -- 0.11848 0.12084 0.12941 0.13917 0.14278 Alpha virt. eigenvalues -- 0.14635 0.15245 0.15344 0.16252 0.16738 Alpha virt. eigenvalues -- 0.16872 0.17338 0.18444 0.18803 0.18902 Alpha virt. eigenvalues -- 0.19434 0.20157 0.20628 0.21280 0.21898 Alpha virt. eigenvalues -- 0.22500 0.23676 0.24483 0.25293 0.25552 Alpha virt. eigenvalues -- 0.25689 0.26104 0.27306 0.27775 0.28048 Alpha virt. eigenvalues -- 0.28909 0.29938 0.30034 0.30762 0.31122 Alpha virt. eigenvalues -- 0.31671 0.33513 0.34792 0.35691 0.36161 Alpha virt. eigenvalues -- 0.37818 0.41036 0.41812 0.41962 0.43455 Alpha virt. eigenvalues -- 0.46233 0.47114 0.47671 0.47860 0.49824 Alpha virt. eigenvalues -- 0.49927 0.51588 0.52210 0.52958 0.53270 Alpha virt. eigenvalues -- 0.54967 0.55292 0.57432 0.57628 0.57789 Alpha virt. eigenvalues -- 0.58547 0.59792 0.59857 0.60957 0.61278 Alpha virt. eigenvalues -- 0.61517 0.62011 0.64446 0.65606 0.65744 Alpha virt. eigenvalues -- 0.66809 0.68191 0.69227 0.69934 0.70771 Alpha virt. eigenvalues -- 0.71883 0.72447 0.75138 0.75246 0.77686 Alpha virt. eigenvalues -- 0.78340 0.78362 0.78988 0.80523 0.81286 Alpha virt. eigenvalues -- 0.83400 0.83937 0.85997 0.88932 0.89300 Alpha virt. eigenvalues -- 0.91151 0.93608 0.97408 0.98738 0.99192 Alpha virt. eigenvalues -- 1.01946 1.02238 1.03777 1.05272 1.08498 Alpha virt. eigenvalues -- 1.09408 1.10707 1.10872 1.12757 1.12998 Alpha virt. eigenvalues -- 1.14176 1.14844 1.15721 1.15959 1.19621 Alpha virt. eigenvalues -- 1.20146 1.22305 1.23785 1.23802 1.25138 Alpha virt. eigenvalues -- 1.28455 1.29885 1.30614 1.30909 1.31291 Alpha virt. eigenvalues -- 1.32239 1.32659 1.34938 1.37819 1.38690 Alpha virt. eigenvalues -- 1.43120 1.44676 1.47277 1.47563 1.49960 Alpha virt. eigenvalues -- 1.50261 1.52784 1.52901 1.54847 1.57249 Alpha virt. eigenvalues -- 1.58441 1.59675 1.62272 1.62826 1.65576 Alpha virt. eigenvalues -- 1.68758 1.73329 1.76228 1.76409 1.78290 Alpha virt. eigenvalues -- 1.79497 1.83377 1.84776 1.85512 1.89055 Alpha virt. eigenvalues -- 1.94268 1.95039 2.01043 2.01183 2.02540 Alpha virt. eigenvalues -- 2.07118 2.12911 2.15067 2.15151 2.17006 Alpha virt. eigenvalues -- 2.20083 2.21498 2.26390 2.28285 2.30146 Alpha virt. eigenvalues -- 2.30970 2.35057 2.38584 2.41310 2.49252 Alpha virt. eigenvalues -- 2.52739 2.53848 2.59031 2.60390 2.61498 Alpha virt. eigenvalues -- 2.63150 2.63756 2.66858 2.73267 2.73824 Alpha virt. eigenvalues -- 2.73914 2.75531 2.75961 2.80397 2.81493 Alpha virt. eigenvalues -- 2.83606 2.84077 2.88151 2.89156 2.94096 Alpha virt. eigenvalues -- 2.95638 3.01439 3.05725 3.06836 3.09383 Alpha virt. eigenvalues -- 3.10965 3.11106 3.13434 3.15918 3.21130 Alpha virt. eigenvalues -- 3.22644 3.24028 3.28265 3.28435 3.29678 Alpha virt. eigenvalues -- 3.31552 3.33314 3.34955 3.36160 3.36296 Alpha virt. eigenvalues -- 3.38506 3.39273 3.41017 3.41899 3.45891 Alpha virt. eigenvalues -- 3.49182 3.51094 3.53545 3.53791 3.54730 Alpha virt. eigenvalues -- 3.56535 3.57207 3.57798 3.60997 3.64963 Alpha virt. eigenvalues -- 3.67304 3.68626 3.71050 3.73260 3.73785 Alpha virt. eigenvalues -- 3.74740 3.78742 3.83344 3.84843 3.89905 Alpha virt. eigenvalues -- 3.91986 3.93114 3.97223 4.02539 4.03348 Alpha virt. eigenvalues -- 4.11564 4.14935 4.17037 4.19005 4.37116 Alpha virt. eigenvalues -- 4.45689 4.55370 4.68655 4.74636 4.97968 Alpha virt. eigenvalues -- 5.01797 5.03746 5.12994 5.24277 5.31207 Alpha virt. eigenvalues -- 5.38186 5.54553 5.71876 5.90369 6.74124 Alpha virt. eigenvalues -- 6.82382 6.90526 6.90724 6.93715 6.94781 Alpha virt. eigenvalues -- 6.99409 7.02003 7.04378 7.19623 7.24803 Alpha virt. eigenvalues -- 7.31594 7.41169 7.43896 7.48739 23.63475 Alpha virt. eigenvalues -- 23.81166 23.89871 23.93858 23.95386 24.00047 Alpha virt. eigenvalues -- 24.06564 24.09291 49.96059 49.96938 49.99189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846468 0.194871 0.067517 -0.183615 -0.006845 -0.007094 2 O 0.194871 8.281298 0.294738 -0.092572 -0.104699 0.060716 3 C 0.067517 0.294738 7.389194 -1.637516 0.455238 -0.360363 4 C -0.183615 -0.092572 -1.637516 9.064476 -1.109593 0.628392 5 C -0.006845 -0.104699 0.455238 -1.109593 9.268720 -1.745391 6 C -0.007094 0.060716 -0.360363 0.628392 -1.745391 6.950902 7 C 0.000040 0.000454 0.030542 -0.795319 0.573955 0.068852 8 C -0.008464 -0.021025 -0.744824 0.238201 -1.204206 0.852770 9 C -0.019226 -0.004960 -0.335211 -0.904599 0.019345 -0.636621 10 O -0.000989 -0.000431 -0.098990 -0.150582 0.047083 -0.031282 11 H -0.001718 0.000186 -0.050345 -0.074548 -0.033949 0.001903 12 H 0.000015 0.000029 0.003398 0.048933 -0.012918 0.023688 13 H 0.000003 -0.000004 0.001007 0.000870 0.007312 -0.051637 14 H 0.000039 0.000034 0.007491 0.027243 -0.051380 0.408851 15 H 0.001589 0.007350 0.022787 -0.081674 0.458411 -0.070086 16 O -0.002454 -0.060740 0.528226 -0.028437 0.027971 0.012024 17 H 0.389119 -0.038944 0.010871 0.008834 0.002493 0.000254 18 H 0.421281 -0.027935 -0.013693 0.004711 -0.002430 -0.000237 19 H 0.421281 -0.027935 -0.013693 0.004711 -0.002430 -0.000237 7 8 9 10 11 12 1 C 0.000040 -0.008464 -0.019226 -0.000989 -0.001718 0.000015 2 O 0.000454 -0.021025 -0.004960 -0.000431 0.000186 0.000029 3 C 0.030542 -0.744824 -0.335211 -0.098990 -0.050345 0.003398 4 C -0.795319 0.238201 -0.904599 -0.150582 -0.074548 0.048933 5 C 0.573955 -1.204206 0.019345 0.047083 -0.033949 -0.012918 6 C 0.068852 0.852770 -0.636621 -0.031282 0.001903 0.023688 7 C 5.466887 -0.034577 0.514384 0.022170 0.000997 -0.098179 8 C -0.034577 8.645293 -2.028492 -0.418458 0.138603 0.481451 9 C 0.514384 -2.028492 9.331189 0.759985 0.013628 -0.105672 10 O 0.022170 -0.418458 0.759985 8.150127 0.257896 -0.000033 11 H 0.000997 0.138603 0.013628 0.257896 0.360153 0.000282 12 H -0.098179 0.481451 -0.105672 -0.000033 0.000282 0.546984 13 H 0.420064 -0.061347 0.021252 -0.000338 0.000011 -0.004731 14 H -0.064085 0.022645 -0.013329 0.000127 -0.000003 -0.000308 15 H 0.025380 -0.011933 -0.009077 -0.000177 -0.000018 0.000064 16 O -0.003613 -0.008421 -0.179496 -0.006483 0.041491 -0.000063 17 H -0.000004 0.000275 0.000120 -0.000014 0.000015 0.000000 18 H 0.000023 -0.000439 -0.000327 0.000092 -0.000106 -0.000000 19 H 0.000023 -0.000439 -0.000327 0.000092 -0.000106 -0.000000 13 14 15 16 17 18 1 C 0.000003 0.000039 0.001589 -0.002454 0.389119 0.421281 2 O -0.000004 0.000034 0.007350 -0.060740 -0.038944 -0.027935 3 C 0.001007 0.007491 0.022787 0.528226 0.010871 -0.013693 4 C 0.000870 0.027243 -0.081674 -0.028437 0.008834 0.004711 5 C 0.007312 -0.051380 0.458411 0.027971 0.002493 -0.002430 6 C -0.051637 0.408851 -0.070086 0.012024 0.000254 -0.000237 7 C 0.420064 -0.064085 0.025380 -0.003613 -0.000004 0.000023 8 C -0.061347 0.022645 -0.011933 -0.008421 0.000275 -0.000439 9 C 0.021252 -0.013329 -0.009077 -0.179496 0.000120 -0.000327 10 O -0.000338 0.000127 -0.000177 -0.006483 -0.000014 0.000092 11 H 0.000011 -0.000003 -0.000018 0.041491 0.000015 -0.000106 12 H -0.004731 -0.000308 0.000064 -0.000063 0.000000 -0.000000 13 H 0.567505 -0.004177 -0.000345 -0.000002 -0.000000 0.000000 14 H -0.004177 0.573974 -0.003942 0.000003 -0.000000 0.000000 15 H -0.000345 -0.003942 0.529610 -0.000224 0.000030 -0.000010 16 O -0.000002 0.000003 -0.000224 8.209074 0.000560 -0.002220 17 H -0.000000 -0.000000 0.000030 0.000560 0.540703 -0.029119 18 H 0.000000 0.000000 -0.000010 -0.002220 -0.029119 0.539220 19 H 0.000000 0.000000 -0.000010 -0.002220 -0.029119 -0.033968 19 1 C 0.421281 2 O -0.027935 3 C -0.013693 4 C 0.004711 5 C -0.002430 6 C -0.000237 7 C 0.000023 8 C -0.000439 9 C -0.000327 10 O 0.000092 11 H -0.000106 12 H -0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000010 16 O -0.002220 17 H -0.029119 18 H -0.033968 19 H 0.539220 Mulliken charges: 1 1 C -0.111819 2 O -0.460433 3 C 0.443626 4 C 1.032085 5 C -0.586687 6 C -0.105403 7 C -0.127996 8 C 0.163387 9 C -0.422565 10 O -0.529795 11 H 0.345625 12 H 0.117061 13 H 0.104556 14 H 0.096816 15 H 0.132274 16 O -0.524975 17 H 0.143925 18 H 0.145159 19 H 0.145159 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322424 2 O -0.460433 3 C 0.443626 4 C 1.032085 5 C -0.454413 6 C -0.008587 7 C -0.023439 8 C 0.280448 9 C -0.422565 10 O -0.184170 16 O -0.524975 Electronic spatial extent (au): = 1980.6297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2414 Y= -2.3974 Z= 0.0000 Tot= 2.6997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4586 YY= -64.0748 ZZ= -67.4518 XY= -6.2114 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2032 YY= -3.4131 ZZ= -6.7901 XY= -6.2114 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.0562 YYY= -5.2742 ZZZ= 0.0000 XYY= -2.0033 XXY= -3.9034 XXZ= -0.0000 XZZ= -11.8864 YZZ= 9.7598 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1395.7727 YYYY= -750.0413 ZZZZ= -80.0226 XXXY= 109.8524 XXXZ= -0.0000 YYYX= 153.8145 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.8139 XXZZ= -317.0032 YYZZ= -160.6876 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 61.5110 N-N= 5.688033315372D+02 E-N=-2.388552129870D+03 KE= 5.319092819192D+02 Symmetry A' KE= 5.104792800527D+02 Symmetry A" KE= 2.143000186647D+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 0.020490119 -0.000000000 0.022820896 2 8 0.042058289 -0.000000000 0.027866427 3 6 0.035518876 -0.000000000 -0.054177599 4 6 -0.024217309 -0.000000000 -0.022831560 5 6 0.014871565 -0.000000000 0.023240900 6 6 0.015640931 0.000000000 -0.015484018 7 6 0.002178128 -0.000000000 -0.031071156 8 6 -0.011671289 0.000000000 -0.010446352 9 6 0.040604636 -0.000000000 -0.045055434 10 8 -0.034155343 -0.000000000 0.017952130 11 1 -0.030404258 -0.000000000 0.058713838 12 1 -0.003623265 -0.000000000 -0.005306000 13 1 0.001373647 0.000000000 -0.005382807 14 1 0.004454936 -0.000000000 -0.003136629 15 1 0.006312007 -0.000000000 0.001317064 16 8 -0.079213884 0.000000000 0.026377240 17 1 -0.001414496 -0.000000000 0.011904028 18 1 0.000598354 -0.000479582 0.001349517 19 1 0.000598354 0.000479582 0.001349517 ------------------------------------------------------------------- Cartesian Forces: Max 0.079213884 RMS 0.022184907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094242955 RMS 0.022949628 Search for a local minimum. Step number 1 out of a maximum of 93 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 0.00281 0.00369 0.00369 0.00369 Eigenvalues --- 0.01294 0.01512 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22492 0.24485 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.32377 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38497 0.38661 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-1.00769091D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.08892053 RMS(Int)= 0.00164437 Iteration 2 RMS(Cart)= 0.00217187 RMS(Int)= 0.00002361 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00002348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002348 ClnCor: largest displacement from symmetrization is 2.82D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03742 0.00000 -0.05258 -0.05258 2.78201 R2 2.05980 -0.00263 0.00000 -0.00350 -0.00350 2.05630 R3 2.05980 -0.00056 0.00000 -0.00074 -0.00074 2.05906 R4 2.05980 -0.00056 0.00000 -0.00074 -0.00074 2.05906 R5 2.83459 -0.08662 0.00000 -0.12171 -0.12171 2.71288 R6 2.91018 -0.03749 0.00000 -0.05794 -0.05794 2.85224 R7 2.40940 -0.08179 0.00000 -0.05759 -0.05759 2.35181 R8 2.69191 -0.02241 0.00000 -0.02543 -0.02544 2.66648 R9 2.69191 -0.01515 0.00000 -0.01706 -0.01707 2.67484 R10 2.69191 -0.03431 0.00000 -0.03948 -0.03948 2.65244 R11 2.05980 -0.00613 0.00000 -0.00814 -0.00814 2.05166 R12 2.69191 -0.02606 0.00000 -0.03034 -0.03033 2.66159 R13 2.05980 -0.00543 0.00000 -0.00721 -0.00721 2.05259 R14 2.69191 -0.03168 0.00000 -0.03677 -0.03676 2.65515 R15 2.05980 -0.00538 0.00000 -0.00715 -0.00715 2.05265 R16 2.69191 -0.03652 0.00000 -0.04198 -0.04198 2.64994 R17 2.05980 -0.00579 0.00000 -0.00769 -0.00769 2.05211 R18 2.83459 -0.09424 0.00000 -0.13242 -0.13242 2.70217 R19 1.98421 -0.05871 0.00000 -0.07011 -0.07011 1.91410 A1 1.91063 -0.01775 0.00000 -0.04157 -0.04166 1.86897 A2 1.91063 0.00158 0.00000 0.00410 0.00403 1.91466 A3 1.91063 0.00158 0.00000 0.00410 0.00403 1.91466 A4 1.91063 0.00634 0.00000 0.01354 0.01344 1.92407 A5 1.91063 0.00634 0.00000 0.01354 0.01344 1.92407 A6 1.91063 0.00191 0.00000 0.00629 0.00623 1.91687 A7 2.09440 -0.03681 0.00000 -0.06260 -0.06260 2.03180 A8 2.09440 -0.03688 0.00000 -0.06272 -0.06272 2.03167 A9 2.09439 -0.00175 0.00000 -0.00298 -0.00298 2.09141 A10 2.09440 0.03864 0.00000 0.06571 0.06571 2.16010 A11 2.09440 -0.00731 0.00000 -0.01294 -0.01293 2.08147 A12 2.09440 0.01399 0.00000 0.02328 0.02329 2.11768 A13 2.09439 -0.00668 0.00000 -0.01034 -0.01036 2.08404 A14 2.09440 0.00204 0.00000 0.00427 0.00427 2.09866 A15 2.09440 -0.00309 0.00000 -0.00688 -0.00688 2.08751 A16 2.09439 0.00106 0.00000 0.00261 0.00261 2.09701 A17 2.09440 -0.00137 0.00000 -0.00324 -0.00322 2.09117 A18 2.09439 0.00018 0.00000 0.00047 0.00046 2.09486 A19 2.09440 0.00119 0.00000 0.00277 0.00276 2.09716 A20 2.09439 0.00475 0.00000 0.00761 0.00762 2.10202 A21 2.09440 -0.00096 0.00000 -0.00057 -0.00057 2.09382 A22 2.09440 -0.00379 0.00000 -0.00704 -0.00705 2.08735 A23 2.09440 -0.00260 0.00000 -0.00542 -0.00542 2.08898 A24 2.09440 0.00417 0.00000 0.00927 0.00927 2.10366 A25 2.09439 -0.00157 0.00000 -0.00385 -0.00385 2.09055 A26 2.09440 0.00387 0.00000 0.00712 0.00711 2.10150 A27 2.09440 0.01625 0.00000 0.02737 0.02737 2.12177 A28 2.09440 -0.02012 0.00000 -0.03448 -0.03448 2.05992 A29 2.09440 -0.06033 0.00000 -0.13800 -0.13800 1.95639 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00214 0.00000 -0.00636 -0.00633 -1.05353 D3 1.04720 0.00214 0.00000 0.00636 0.00633 1.05353 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.094243 0.000450 NO RMS Force 0.022950 0.000300 NO Maximum Displacement 0.328163 0.001800 NO RMS Displacement 0.088498 0.001200 NO Predicted change in Energy=-4.672015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023480 -0.000000 0.125232 2 8 0 0.030215 -0.000000 1.597391 3 6 0 1.318852 -0.000000 2.230117 4 6 0 1.325569 -0.000000 3.739440 5 6 0 0.097635 -0.000000 4.434573 6 6 0 0.079740 -0.000000 5.838068 7 6 0 1.292731 -0.000000 6.553880 8 6 0 2.521404 0.000000 5.872326 9 6 0 2.537852 0.000000 4.470136 10 8 0 3.807910 0.000000 3.813137 11 1 0 3.715063 0.000000 2.804503 12 1 0 3.457538 0.000000 6.422684 13 1 0 1.281761 -0.000000 7.640040 14 1 0 -0.867526 -0.000000 6.369560 15 1 0 -0.834153 -0.000000 3.877347 16 8 0 2.350373 0.000000 1.533834 17 1 0 -1.018105 -0.000000 -0.189677 18 1 0 0.529068 0.891616 -0.244421 19 1 0 0.529068 -0.891616 -0.244421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.472174 0.000000 3 C 2.471544 1.435593 0.000000 4 C 3.841606 2.503261 1.509338 0.000000 5 C 4.309979 2.837983 2.520118 1.411039 0.000000 6 C 5.713112 4.240966 3.814801 2.440558 1.403609 7 C 6.552749 5.114757 4.323842 2.814631 2.433048 8 C 6.266475 4.947837 3.835598 2.445245 2.818118 9 C 5.019986 3.813254 2.550225 1.415467 2.440476 10 O 5.284179 4.379556 2.949807 2.483434 3.761957 11 H 4.561390 3.877528 2.464091 2.565890 3.967735 12 H 7.172911 5.918614 4.706548 3.427111 3.904041 13 H 7.619423 6.170897 5.410050 3.900845 3.417188 14 H 6.307576 4.855876 4.681371 3.424499 2.162339 15 H 3.848883 2.438305 2.710867 2.164121 1.085693 16 O 2.720035 2.321028 1.244526 2.432061 3.672753 17 H 1.088148 2.071855 3.364041 4.575016 4.756948 18 H 1.089606 2.106206 2.746284 4.159392 4.782687 19 H 1.089606 2.106206 2.746284 4.159392 4.782687 6 7 8 9 10 6 C 0.000000 7 C 1.408451 0.000000 8 C 2.441904 1.405045 0.000000 9 C 2.813103 2.427409 1.402286 0.000000 10 O 4.242592 3.719918 2.428035 1.429928 0.000000 11 H 4.734775 4.463802 3.291863 2.039648 1.012899 12 H 3.428016 2.168778 1.085928 2.158301 2.632963 13 H 2.166093 1.086215 2.159057 3.409700 4.585478 14 H 1.086184 2.168106 3.425213 3.899283 5.328695 15 H 2.163244 3.418694 3.903807 3.423714 4.642507 16 O 4.866436 5.130250 4.341862 2.942281 2.705483 17 H 6.126905 7.128501 7.019686 5.861628 6.270003 18 H 6.163890 6.898917 6.494534 5.201657 5.292406 19 H 6.163890 6.898917 6.494534 5.201657 5.292406 11 12 13 14 15 11 H 0.000000 12 H 3.627335 0.000000 13 H 5.413259 2.493182 0.000000 14 H 5.806010 4.325389 2.496709 0.000000 15 H 4.674010 4.989725 4.316822 2.492436 0.000000 16 O 1.864666 5.012651 6.199006 5.808538 3.953892 17 H 5.600713 7.984653 8.160505 6.560965 4.071182 18 H 4.499053 7.336294 7.970335 6.818371 4.431966 19 H 4.499053 7.336294 7.970335 6.818371 4.431966 16 17 18 19 16 O 0.000000 17 H 3.783798 0.000000 18 H 2.697095 1.786538 0.000000 19 H 2.697095 1.786538 1.783232 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.312002 2.837943 -0.000000 2 8 0 -1.870516 1.433526 -0.000000 3 6 0 -0.452451 1.209876 -0.000000 4 6 0 -0.000000 -0.230051 0.000000 5 6 0 -0.967666 -1.257015 0.000000 6 6 0 -0.570001 -2.603113 0.000000 7 6 0 0.800350 -2.928493 0.000000 8 6 0 1.772734 -1.914283 0.000000 9 6 0 1.374073 -0.569859 -0.000000 10 8 0 2.393250 0.433123 -0.000000 11 1 0 2.006480 1.369271 -0.000000 12 1 0 2.829698 -2.163415 0.000000 13 1 0 1.110851 -3.969383 0.000000 14 1 0 -1.317893 -3.390802 0.000000 15 1 0 -2.022508 -1.000037 0.000000 16 8 0 0.327234 2.179895 -0.000000 17 1 0 -3.400127 2.830979 -0.000000 18 1 0 -1.938234 3.340497 0.891616 19 1 0 -1.938234 3.340497 -0.891616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0782946 0.7885764 0.5737464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.4406278690 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.72D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.931229 0.000000 0.000000 0.364434 Ang= 42.75 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') 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) = -535.512283429 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0054 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 0.009457626 0.000000000 0.015533177 2 8 0.035802807 0.000000000 0.017618833 3 6 0.003231056 0.000000000 -0.034203682 4 6 -0.016585173 0.000000000 -0.017922218 5 6 0.006351274 -0.000000000 0.015699860 6 6 0.006429250 -0.000000000 -0.008380546 7 6 0.002840266 -0.000000000 -0.015331769 8 6 -0.009519385 -0.000000000 -0.000570531 9 6 0.036437437 -0.000000000 -0.031486993 10 8 -0.034831193 0.000000000 0.004786987 11 1 -0.011444151 -0.000000000 0.031374744 12 1 -0.001366640 0.000000000 -0.003414500 13 1 0.000559621 -0.000000000 -0.002241504 14 1 0.002243214 0.000000000 -0.001457983 15 1 0.003738143 0.000000000 0.000579843 16 8 -0.033727752 0.000000000 0.023606245 17 1 -0.000399413 0.000000000 0.005674086 18 1 0.000391505 -0.000677425 0.000067976 19 1 0.000391505 0.000677425 0.000067976 ------------------------------------------------------------------- Cartesian Forces: Max 0.036437437 RMS 0.013810362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058142366 RMS 0.012720686 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-02 DEPred=-4.67D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0040D-01 Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01289 0.01514 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09975 Eigenvalues --- 0.10242 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16725 0.20963 Eigenvalues --- 0.22039 0.22508 0.24490 0.25000 0.25000 Eigenvalues --- 0.25000 0.26010 0.28844 0.32138 0.32377 Eigenvalues --- 0.34405 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35103 0.38462 0.38679 Eigenvalues --- 0.40293 0.41598 0.41790 0.41790 0.45985 Eigenvalues --- 0.74147 RFO step: Lambda=-1.71447500D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.85127. Iteration 1 RMS(Cart)= 0.14725632 RMS(Int)= 0.00401076 Iteration 2 RMS(Cart)= 0.00592348 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00002216 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 ClnCor: largest displacement from symmetrization is 5.97D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78201 -0.02139 -0.04476 -0.02828 -0.07305 2.70896 R2 2.05630 -0.00126 -0.00298 -0.00068 -0.00366 2.05264 R3 2.05906 -0.00040 -0.00063 -0.00079 -0.00142 2.05763 R4 2.05906 -0.00040 -0.00063 -0.00079 -0.00142 2.05763 R5 2.71288 -0.05814 -0.10361 -0.11205 -0.21566 2.49722 R6 2.85224 -0.02843 -0.04932 -0.07275 -0.12207 2.73017 R7 2.35181 -0.04116 -0.04902 -0.02200 -0.07102 2.28079 R8 2.66648 -0.00942 -0.02165 -0.00058 -0.02224 2.64423 R9 2.67484 -0.01267 -0.01453 -0.02728 -0.04182 2.63302 R10 2.65244 -0.01704 -0.03361 -0.01140 -0.04500 2.60744 R11 2.05166 -0.00351 -0.00693 -0.00448 -0.01141 2.04025 R12 2.66159 -0.01086 -0.02582 0.00043 -0.02538 2.63621 R13 2.05259 -0.00267 -0.00614 -0.00177 -0.00791 2.04468 R14 2.65515 -0.01532 -0.03130 -0.00869 -0.03997 2.61518 R15 2.05265 -0.00225 -0.00609 0.00026 -0.00583 2.04682 R16 2.64994 -0.01437 -0.03573 0.00346 -0.03229 2.61765 R17 2.05211 -0.00291 -0.00655 -0.00219 -0.00874 2.04336 R18 2.70217 -0.05772 -0.11272 -0.09202 -0.20474 2.49743 R19 1.91410 -0.03019 -0.05968 -0.02462 -0.08430 1.82980 A1 1.86897 -0.00869 -0.03547 -0.00002 -0.03554 1.83343 A2 1.91466 0.00146 0.00343 0.00700 0.01034 1.92500 A3 1.91466 0.00146 0.00343 0.00700 0.01034 1.92500 A4 1.92407 0.00278 0.01144 -0.00137 0.01001 1.93409 A5 1.92407 0.00278 0.01144 -0.00137 0.01001 1.93409 A6 1.91687 0.00006 0.00531 -0.01078 -0.00558 1.91129 A7 2.03180 -0.01637 -0.05329 0.00087 -0.05241 1.97938 A8 2.03167 -0.01541 -0.05339 0.00770 -0.04569 1.98598 A9 2.09141 0.00852 -0.00254 0.06409 0.06155 2.15297 A10 2.16010 0.00689 0.05593 -0.07179 -0.01586 2.14424 A11 2.08147 0.01044 -0.01101 0.09491 0.08391 2.16538 A12 2.11768 -0.01010 0.01982 -0.11217 -0.09234 2.02535 A13 2.08404 -0.00034 -0.00882 0.01726 0.00842 2.09246 A14 2.09866 -0.00022 0.00363 -0.00897 -0.00533 2.09333 A15 2.08751 -0.00135 -0.00586 -0.00027 -0.00613 2.08138 A16 2.09701 0.00157 0.00222 0.00924 0.01146 2.10847 A17 2.09117 -0.00115 -0.00274 -0.00267 -0.00539 2.08578 A18 2.09486 0.00040 0.00039 0.00200 0.00238 2.09724 A19 2.09716 0.00075 0.00235 0.00067 0.00301 2.10017 A20 2.10202 0.00256 0.00649 0.00463 0.01114 2.11316 A21 2.09382 -0.00073 -0.00049 -0.00367 -0.00416 2.08966 A22 2.08735 -0.00183 -0.00600 -0.00097 -0.00698 2.08037 A23 2.08898 -0.00149 -0.00461 -0.00186 -0.00648 2.08250 A24 2.10366 0.00305 0.00789 0.01058 0.01847 2.12213 A25 2.09055 -0.00157 -0.00328 -0.00872 -0.01199 2.07855 A26 2.10150 0.00063 0.00605 -0.00839 -0.00237 2.09913 A27 2.12177 0.00069 0.02330 -0.04497 -0.02165 2.10011 A28 2.05992 -0.00133 -0.02935 0.05336 0.02402 2.08394 A29 1.95639 -0.02732 -0.11748 0.01797 -0.09950 1.85689 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05353 -0.00096 -0.00539 0.00225 -0.00317 -1.05670 D3 1.05353 0.00096 0.00539 -0.00225 0.00317 1.05670 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.058142 0.000450 NO RMS Force 0.012721 0.000300 NO Maximum Displacement 0.701706 0.001800 NO RMS Displacement 0.147994 0.001200 NO Predicted change in Energy=-2.664272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177804 -0.000000 0.248463 2 8 0 0.109931 -0.000000 1.680374 3 6 0 1.296404 -0.000000 2.262240 4 6 0 1.237519 -0.000000 3.705781 5 6 0 0.047404 -0.000000 4.441702 6 6 0 0.090547 -0.000000 5.820824 7 6 0 1.325528 -0.000000 6.469601 8 6 0 2.509130 0.000000 5.752495 9 6 0 2.463400 0.000000 4.368049 10 8 0 3.592725 0.000000 3.681606 11 1 0 3.343737 0.000000 2.745877 12 1 0 3.470854 0.000000 6.246764 13 1 0 1.363594 -0.000000 7.552063 14 1 0 -0.827491 -0.000000 6.393471 15 1 0 -0.896750 -0.000000 3.918034 16 8 0 2.336127 0.000000 1.649305 17 1 0 -0.856633 -0.000000 -0.082895 18 1 0 0.697322 0.889250 -0.105001 19 1 0 0.697322 -0.889250 -0.105001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.303598 1.321471 0.000000 4 C 3.616081 2.318130 1.444741 0.000000 5 C 4.195266 2.762035 2.511982 1.399269 0.000000 6 C 5.573044 4.140495 3.757341 2.406024 1.379797 7 C 6.326123 4.941090 4.207462 2.765222 2.397077 8 C 5.977412 4.726344 3.694941 2.409572 2.788956 9 C 4.711150 3.572452 2.407553 1.393335 2.417118 10 O 4.842330 4.016813 2.699573 2.355330 3.625886 11 H 4.032394 3.404819 2.103682 2.314642 3.706971 12 H 6.842791 5.669896 4.539236 3.382955 3.870176 13 H 7.399235 6.004032 5.290250 3.848348 3.377381 14 H 6.226696 4.805417 4.645212 3.389387 2.138888 15 H 3.823666 2.453676 2.748013 2.144797 1.079655 16 O 2.573076 2.226413 1.206944 2.331530 3.610503 17 H 1.086213 2.010812 3.183587 4.328919 4.614029 18 H 1.088853 2.079269 2.598748 3.950270 4.678211 19 H 1.088853 2.079269 2.598748 3.950270 4.678211 6 7 8 9 10 6 C 0.000000 7 C 1.395023 0.000000 8 C 2.419548 1.383891 0.000000 9 C 2.782262 2.389827 1.385201 0.000000 10 O 4.103840 3.593480 2.337255 1.321582 0.000000 11 H 4.476443 4.235480 3.120308 1.845653 0.968290 12 H 3.407037 2.156868 1.081302 2.131791 2.568051 13 H 2.148915 1.083131 2.133236 3.368608 4.466482 14 H 1.081997 2.154364 3.397630 3.864233 5.185800 15 H 2.143681 3.383640 3.868497 3.390151 4.495697 16 O 4.737531 4.925096 4.106836 2.721721 2.389411 17 H 5.979218 6.906304 6.736479 5.552794 5.828230 18 H 6.022818 6.664143 6.195456 4.890600 4.848971 19 H 6.022818 6.664143 6.195456 4.890600 4.848971 11 12 13 14 15 11 H 0.000000 12 H 3.503194 0.000000 13 H 5.198114 2.478780 0.000000 14 H 5.541126 4.300848 2.478546 0.000000 15 H 4.399509 4.949642 4.279641 2.476406 0.000000 16 O 1.489210 4.735423 5.982339 5.702244 3.949510 17 H 5.064095 7.667576 7.951226 6.476432 4.001130 18 H 3.990210 6.987715 7.737268 6.733940 4.417764 19 H 3.990210 6.987715 7.737268 6.733940 4.417764 16 17 18 19 16 O 0.000000 17 H 3.632387 0.000000 18 H 2.560086 1.790539 0.000000 19 H 2.560086 1.790539 1.778501 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.889745 1.935932 0.000000 2 8 0 -2.102857 0.737690 0.000000 3 6 0 -0.800996 0.964496 0.000000 4 6 0 -0.000000 -0.237870 0.000000 5 6 0 -0.530106 -1.532837 0.000000 6 6 0 0.315554 -2.623111 0.000000 7 6 0 1.695993 -2.421916 -0.000000 8 6 0 2.231891 -1.145998 -0.000000 9 6 0 1.381008 -0.052938 -0.000000 10 8 0 1.891026 1.166267 -0.000000 11 1 0 1.139510 1.776848 -0.000000 12 1 0 3.300447 -0.980456 -0.000000 13 1 0 2.363145 -3.275193 -0.000000 14 1 0 -0.090442 -3.626050 0.000000 15 1 0 -1.601732 -1.664268 0.000000 16 8 0 -0.320247 2.071562 -0.000000 17 1 0 -3.921349 1.595858 0.000000 18 1 0 -2.677277 2.527280 0.889250 19 1 0 -2.677277 2.527280 -0.889250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2725887 0.8570570 0.6248038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 603.4340479798 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.30D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.986505 0.000000 -0.000000 -0.163733 Ang= -18.85 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') 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) = -535.522387943 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0029 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 -0.006676551 -0.000000000 -0.005921301 2 8 -0.006472283 -0.000000000 -0.012118198 3 6 -0.025193120 -0.000000000 0.024456068 4 6 -0.009786512 -0.000000000 0.004027704 5 6 -0.000790777 -0.000000000 0.001535916 6 6 -0.005248323 0.000000000 -0.000712122 7 6 0.005105375 0.000000000 0.001885031 8 6 -0.003729444 0.000000000 0.013712810 9 6 0.006834409 0.000000000 0.002945847 10 8 0.026789182 0.000000000 0.029824897 11 1 0.001861834 0.000000000 -0.020252255 12 1 0.000740681 0.000000000 0.000050014 13 1 -0.000184105 0.000000000 0.000641918 14 1 -0.000225905 0.000000000 0.000367736 15 1 -0.001253137 -0.000000000 -0.000547970 16 8 0.018526814 0.000000000 -0.037092216 17 1 -0.000054169 -0.000000000 -0.001469539 18 1 -0.000121986 -0.000043850 -0.000667170 19 1 -0.000121986 0.000043850 -0.000667170 ------------------------------------------------------------------- Cartesian Forces: Max 0.037092216 RMS 0.009979964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055299395 RMS 0.013884260 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-02 DEPred=-2.66D-02 R= 3.79D-01 Trust test= 3.79D-01 RLast= 4.08D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00281 0.00369 0.00369 0.00369 Eigenvalues --- 0.01292 0.01514 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09892 Eigenvalues --- 0.10405 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17434 0.21640 Eigenvalues --- 0.22031 0.23669 0.24532 0.25000 0.25000 Eigenvalues --- 0.25603 0.28756 0.29134 0.32375 0.32618 Eigenvalues --- 0.34810 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34823 0.36395 0.38424 0.40096 Eigenvalues --- 0.40987 0.41681 0.41790 0.44587 0.58811 Eigenvalues --- 0.80640 RFO step: Lambda=-1.27182199D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.34883. Iteration 1 RMS(Cart)= 0.13666951 RMS(Int)= 0.00434081 Iteration 2 RMS(Cart)= 0.00995564 RMS(Int)= 0.00004523 Iteration 3 RMS(Cart)= 0.00005322 RMS(Int)= 0.00004032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004032 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00838 0.02548 -0.02485 0.00063 2.70959 R2 2.05264 0.00050 0.00128 -0.00094 0.00034 2.05298 R3 2.05763 0.00012 0.00050 -0.00062 -0.00012 2.05751 R4 2.05763 0.00012 0.00050 -0.00062 -0.00012 2.05751 R5 2.49722 0.02125 0.07523 -0.08665 -0.01142 2.48579 R6 2.73017 0.03263 0.04258 -0.00578 0.03680 2.76697 R7 2.28079 0.03480 0.02477 -0.00227 0.02250 2.30329 R8 2.64423 0.00744 0.00776 0.00243 0.01025 2.65448 R9 2.63302 0.04706 0.01459 0.04820 0.06288 2.69590 R10 2.60744 -0.00025 0.01570 -0.02384 -0.00818 2.59926 R11 2.04025 0.00136 0.00398 -0.00385 0.00013 2.04038 R12 2.63621 -0.00045 0.00885 -0.01374 -0.00497 2.63124 R13 2.04468 0.00039 0.00276 -0.00335 -0.00059 2.04408 R14 2.61518 -0.00361 0.01394 -0.02571 -0.01182 2.60335 R15 2.04682 0.00064 0.00203 -0.00147 0.00056 2.04738 R16 2.61765 0.01608 0.01126 0.01247 0.02376 2.64141 R17 2.04336 0.00068 0.00305 -0.00330 -0.00025 2.04311 R18 2.49743 0.01951 0.07142 -0.08024 -0.00882 2.48860 R19 1.82980 0.01909 0.02941 -0.01282 0.01659 1.84639 A1 1.83343 0.00183 0.01240 -0.01688 -0.00449 1.82894 A2 1.92500 0.00053 -0.00361 0.01005 0.00644 1.93144 A3 1.92500 0.00053 -0.00361 0.01005 0.00644 1.93144 A4 1.93409 -0.00104 -0.00349 0.00203 -0.00147 1.93262 A5 1.93409 -0.00104 -0.00349 0.00203 -0.00147 1.93262 A6 1.91129 -0.00071 0.00195 -0.00712 -0.00517 1.90612 A7 1.97938 0.01864 0.01828 0.01848 0.03676 2.01614 A8 1.98598 -0.00827 0.01594 -0.04280 -0.02686 1.95912 A9 2.15297 -0.02157 -0.02147 -0.00745 -0.02892 2.12404 A10 2.14424 0.02985 0.00553 0.05025 0.05579 2.20003 A11 2.16538 -0.04143 -0.02927 -0.04037 -0.06971 2.09566 A12 2.02535 0.05530 0.03221 0.06211 0.09425 2.11959 A13 2.09246 -0.01387 -0.00294 -0.02174 -0.02453 2.06793 A14 2.09333 0.01227 0.00186 0.02757 0.02946 2.12279 A15 2.08138 -0.00600 0.00214 -0.01978 -0.01765 2.06373 A16 2.10847 -0.00627 -0.00400 -0.00779 -0.01180 2.09666 A17 2.08578 0.00183 0.00188 -0.00622 -0.00446 2.08132 A18 2.09724 -0.00072 -0.00083 0.00375 0.00297 2.10021 A19 2.10017 -0.00111 -0.00105 0.00247 0.00148 2.10165 A20 2.11316 0.00084 -0.00389 0.00242 -0.00161 2.11155 A21 2.08966 -0.00063 0.00145 -0.00128 0.00024 2.08990 A22 2.08037 -0.00021 0.00243 -0.00114 0.00136 2.08173 A23 2.08250 0.00929 0.00226 0.02147 0.02370 2.10620 A24 2.12213 -0.00435 -0.00644 0.00184 -0.00459 2.11754 A25 2.07855 -0.00495 0.00418 -0.02331 -0.01911 2.05944 A26 2.09913 -0.01037 0.00083 -0.02351 -0.02257 2.07657 A27 2.10011 0.04039 0.00755 0.07621 0.08370 2.18382 A28 2.08394 -0.03002 -0.00838 -0.05270 -0.06114 2.02280 A29 1.85689 0.01282 0.03471 -0.01449 0.02022 1.87711 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05670 0.00009 0.00111 -0.00213 -0.00102 -1.05772 D3 1.05670 -0.00009 -0.00111 0.00213 0.00102 1.05772 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.055299 0.000450 NO RMS Force 0.013884 0.000300 NO Maximum Displacement 0.606587 0.001800 NO RMS Displacement 0.143637 0.001200 NO Predicted change in Energy=-1.255036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042102 0.000000 0.270620 2 8 0 0.122812 0.000000 1.702200 3 6 0 1.339947 -0.000000 2.201126 4 6 0 1.338911 0.000000 3.665343 5 6 0 0.122805 0.000000 4.368370 6 6 0 0.084517 0.000000 5.743307 7 6 0 1.279953 0.000000 6.457232 8 6 0 2.494396 -0.000000 5.806845 9 6 0 2.555502 -0.000000 4.410409 10 8 0 3.764175 -0.000000 3.887563 11 1 0 3.664729 -0.000000 2.915568 12 1 0 3.425935 -0.000000 6.355626 13 1 0 1.259089 0.000000 7.540458 14 1 0 -0.863930 0.000000 6.263390 15 1 0 -0.795588 0.000000 3.800602 16 8 0 2.325871 -0.000000 1.484501 17 1 0 -1.022238 0.000000 0.052847 18 1 0 0.519743 0.887570 -0.141128 19 1 0 0.519743 -0.887570 -0.141128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433854 0.000000 3 C 2.326211 1.315426 0.000000 4 C 3.633986 2.309291 1.464217 0.000000 5 C 4.098544 2.666169 2.485635 1.404693 0.000000 6 C 5.472851 4.041288 3.758078 2.427229 1.375471 7 C 6.309235 4.893802 4.256529 2.792512 2.387957 8 C 6.055042 4.740519 3.786022 2.433347 2.773744 9 C 4.843040 3.640381 2.521608 1.426611 2.433061 10 O 5.190000 4.246803 2.953125 2.435424 3.672976 11 H 4.485440 3.743986 2.432084 2.443683 3.828297 12 H 6.962587 5.706574 4.648786 3.404892 3.854848 13 H 7.370997 5.947804 5.339944 3.875938 3.369464 14 H 6.060873 4.666702 4.621586 3.406223 2.136527 15 H 3.628015 2.290578 2.668114 2.138780 1.079725 16 O 2.586331 2.213789 1.218851 2.393776 3.629077 17 H 1.086391 2.007862 3.192965 4.315687 4.464848 18 H 1.088788 2.084033 2.635654 3.993499 4.613124 19 H 1.088788 2.084033 2.635654 3.993499 4.613124 6 7 8 9 10 6 C 0.000000 7 C 1.392392 0.000000 8 C 2.410717 1.377634 0.000000 9 C 2.807558 2.411744 1.397772 0.000000 10 O 4.121125 3.574152 2.301300 1.316913 0.000000 11 H 4.562239 4.269723 3.119160 1.861433 0.977068 12 H 3.397058 2.148385 1.081168 2.131084 2.491133 13 H 2.146944 1.083427 2.128709 3.387904 4.429346 14 H 1.081683 2.152628 3.389216 3.889223 5.202299 15 H 2.132765 3.371284 3.853441 3.406122 4.560592 16 O 4.812598 5.081535 4.325628 2.934906 2.800612 17 H 5.797090 6.805604 6.743532 5.638136 6.133091 18 H 5.966891 6.701049 6.329725 5.064443 5.248282 19 H 5.966891 6.701049 6.329725 5.064443 5.248282 11 12 13 14 15 11 H 0.000000 12 H 3.448336 0.000000 13 H 5.213129 2.469625 0.000000 14 H 5.631754 4.290856 2.477521 0.000000 15 H 4.547275 4.934511 4.267109 2.463736 0.000000 16 O 1.959718 4.993796 6.149199 5.745660 3.886879 17 H 5.492070 7.714355 7.827438 6.212561 3.754603 18 H 4.474607 7.172276 7.767959 6.612124 4.249131 19 H 4.474607 7.172276 7.767959 6.612124 4.249131 16 17 18 19 16 O 0.000000 17 H 3.641356 0.000000 18 H 2.586996 1.789724 0.000000 19 H 2.586996 1.789724 1.775139 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.440082 2.525955 0.000000 2 8 0 -1.845482 1.221200 0.000000 3 6 0 -0.530264 1.197855 0.000000 4 6 0 0.000000 -0.166971 -0.000000 5 6 0 -0.878182 -1.263310 -0.000000 6 6 0 -0.415022 -2.558456 -0.000000 7 6 0 0.957979 -2.790023 -0.000000 8 6 0 1.853709 -1.743341 -0.000000 9 6 0 1.404013 -0.419883 0.000000 10 8 0 2.340640 0.505855 0.000000 11 1 0 1.895321 1.375542 0.000000 12 1 0 2.920878 -1.916760 -0.000000 13 1 0 1.331539 -3.807012 -0.000000 14 1 0 -1.110156 -3.387206 -0.000000 15 1 0 -1.939989 -1.067428 -0.000000 16 8 0 0.128486 2.223354 0.000000 17 1 0 -3.510912 2.342740 0.000000 18 1 0 -2.144371 3.082941 0.887570 19 1 0 -2.144371 3.082941 -0.887570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1604295 0.8385237 0.6063696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.6363736588 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.991563 0.000000 -0.000000 0.129623 Ang= 14.90 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') 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) = -535.525954801 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0035 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 -0.004030550 0.000000000 -0.003411616 2 8 -0.019093526 0.000000000 -0.012188534 3 6 0.009934660 0.000000000 0.010350279 4 6 0.009018192 0.000000000 0.010766833 5 6 0.000278527 -0.000000000 -0.002194511 6 6 -0.003131619 -0.000000000 0.001989597 7 6 0.000706732 0.000000000 0.004825731 8 6 -0.000988180 0.000000000 0.001043248 9 6 -0.027917289 0.000000000 0.011090084 10 8 0.017090120 -0.000000000 -0.022276897 11 1 0.002288825 0.000000000 -0.003005891 12 1 0.001053118 0.000000000 0.000247567 13 1 0.000127012 0.000000000 0.000522712 14 1 -0.000529149 -0.000000000 0.000173330 15 1 -0.000481368 -0.000000000 -0.000034802 16 8 0.015424175 0.000000000 0.002994233 17 1 -0.000194398 0.000000000 -0.001315382 18 1 0.000222359 0.000312189 0.000212009 19 1 0.000222359 -0.000312189 0.000212009 ------------------------------------------------------------------- Cartesian Forces: Max 0.027917289 RMS 0.007187456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027824066 RMS 0.007299102 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.57D-03 DEPred=-1.26D-02 R= 2.84D-01 Trust test= 2.84D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01281 0.01505 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09825 Eigenvalues --- 0.10402 0.15867 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.17488 0.21946 Eigenvalues --- 0.22256 0.24438 0.24495 0.25000 0.25078 Eigenvalues --- 0.25858 0.28765 0.32273 0.32517 0.34640 Eigenvalues --- 0.34811 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34873 0.38190 0.38629 0.40281 Eigenvalues --- 0.41056 0.41612 0.41800 0.47766 0.77231 Eigenvalues --- 0.84627 RFO step: Lambda=-4.89234287D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.44219. Iteration 1 RMS(Cart)= 0.06765730 RMS(Int)= 0.00124722 Iteration 2 RMS(Cart)= 0.00337329 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 ClnCor: largest displacement from symmetrization is 1.15D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70959 0.00451 -0.00028 0.01671 0.01643 2.72602 R2 2.05298 0.00045 -0.00015 0.00082 0.00067 2.05365 R3 2.05751 0.00027 0.00005 0.00052 0.00057 2.05808 R4 2.05751 0.00027 0.00005 0.00052 0.00057 2.05808 R5 2.48579 0.02742 0.00505 0.06853 0.07359 2.55938 R6 2.76697 0.00315 -0.01627 0.03088 0.01461 2.78158 R7 2.30329 0.01072 -0.00995 0.01905 0.00910 2.31239 R8 2.65448 0.00095 -0.00453 0.00296 -0.00158 2.65290 R9 2.69590 -0.01634 -0.02781 0.00442 -0.02340 2.67250 R10 2.59926 0.00563 0.00361 0.00956 0.01318 2.61244 R11 2.04038 0.00043 -0.00006 0.00234 0.00229 2.04267 R12 2.63124 0.00587 0.00220 0.00616 0.00837 2.63961 R13 2.04408 0.00055 0.00026 0.00145 0.00171 2.04580 R14 2.60335 0.00433 0.00523 0.00717 0.01241 2.61577 R15 2.04738 0.00052 -0.00025 0.00080 0.00056 2.04794 R16 2.64141 0.00331 -0.01050 0.00553 -0.00498 2.63643 R17 2.04311 0.00103 0.00011 0.00202 0.00213 2.04524 R18 2.48860 0.02782 0.00390 0.06289 0.06679 2.55540 R19 1.84639 0.00276 -0.00734 0.01570 0.00837 1.85476 A1 1.82894 0.00222 0.00199 0.00890 0.01090 1.83984 A2 1.93144 -0.00079 -0.00285 -0.00694 -0.00980 1.92164 A3 1.93144 -0.00079 -0.00285 -0.00694 -0.00980 1.92164 A4 1.93262 -0.00036 0.00065 -0.00002 0.00064 1.93326 A5 1.93262 -0.00036 0.00065 -0.00002 0.00064 1.93326 A6 1.90612 0.00012 0.00229 0.00488 0.00714 1.91325 A7 2.01614 0.00628 -0.01625 0.00763 -0.00863 2.00751 A8 1.95912 0.01555 0.01188 0.02083 0.03271 1.99182 A9 2.12404 0.00546 0.01279 -0.01411 -0.00132 2.12272 A10 2.20003 -0.02101 -0.02467 -0.00672 -0.03139 2.16864 A11 2.09566 0.01917 0.03083 -0.00486 0.02598 2.12164 A12 2.11959 -0.02425 -0.04168 0.00458 -0.03708 2.08252 A13 2.06793 0.00508 0.01085 0.00028 0.01110 2.07903 A14 2.12279 -0.00320 -0.01303 -0.00452 -0.01756 2.10523 A15 2.06373 0.00183 0.00781 0.00592 0.01374 2.07746 A16 2.09666 0.00137 0.00522 -0.00140 0.00383 2.10049 A17 2.08132 -0.00095 0.00197 0.00431 0.00630 2.08762 A18 2.10021 0.00037 -0.00131 -0.00277 -0.00410 2.09611 A19 2.10165 0.00058 -0.00066 -0.00154 -0.00220 2.09945 A20 2.11155 -0.00192 0.00071 -0.00101 -0.00027 2.11129 A21 2.08990 0.00110 -0.00011 0.00124 0.00112 2.09102 A22 2.08173 0.00082 -0.00060 -0.00023 -0.00085 2.08088 A23 2.10620 -0.00199 -0.01048 -0.00461 -0.01508 2.09113 A24 2.11754 0.00132 0.00203 -0.00401 -0.00199 2.11555 A25 2.05944 0.00067 0.00845 0.00862 0.01706 2.07651 A26 2.07657 0.00297 0.00998 0.00555 0.01551 2.09208 A27 2.18382 -0.01840 -0.03701 -0.01214 -0.04915 2.13467 A28 2.02280 0.01543 0.02703 0.00659 0.03363 2.05643 A29 1.87711 0.00477 -0.00894 0.00405 -0.00489 1.87222 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05772 0.00045 0.00045 0.00157 0.00198 -1.05574 D3 1.05772 -0.00045 -0.00045 -0.00157 -0.00198 1.05574 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027824 0.000450 NO RMS Force 0.007299 0.000300 NO Maximum Displacement 0.237953 0.001800 NO RMS Displacement 0.070341 0.001200 NO Predicted change in Energy=-3.214801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088449 0.000000 0.215359 2 8 0 0.089044 0.000000 1.657908 3 6 0 1.316532 -0.000000 2.230254 4 6 0 1.294045 0.000000 3.702029 5 6 0 0.086759 0.000000 4.418457 6 6 0 0.088327 0.000000 5.800899 7 6 0 1.303497 0.000000 6.489723 8 6 0 2.508421 -0.000000 5.808417 9 6 0 2.516392 -0.000000 4.413301 10 8 0 3.715885 -0.000000 3.788948 11 1 0 3.541615 -0.000000 2.823046 12 1 0 3.452237 -0.000000 6.338113 13 1 0 1.308408 0.000000 7.573434 14 1 0 -0.847673 0.000000 6.344866 15 1 0 -0.846663 0.000000 3.873351 16 8 0 2.338358 -0.000000 1.557033 17 1 0 -0.959322 0.000000 -0.073073 18 1 0 0.592081 0.890062 -0.159158 19 1 0 0.592081 -0.890062 -0.159158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442549 0.000000 3 C 2.359659 1.354366 0.000000 4 C 3.689218 2.372859 1.471947 0.000000 5 C 4.203098 2.760550 2.510094 1.403855 0.000000 6 C 5.585540 4.142991 3.775975 2.420539 1.382443 7 C 6.390930 4.982101 4.259489 2.787710 2.402206 8 C 6.094142 4.804177 3.771452 2.431374 2.792210 9 C 4.849497 3.672085 2.491055 1.414227 2.429638 10 O 5.092036 4.206579 2.861192 2.423399 3.683319 11 H 4.327169 3.643871 2.302694 2.413334 3.805439 12 H 6.985927 5.763278 4.629874 3.406864 3.874469 13 H 7.458522 6.039892 5.343185 3.871431 3.383238 14 H 6.200579 4.779647 4.649066 3.401698 2.141079 15 H 3.775624 2.404940 2.716464 2.147553 1.080934 16 O 2.619576 2.251574 1.223664 2.385707 3.641077 17 H 1.086747 2.023701 3.238029 4.396483 4.611738 18 H 1.089091 2.084943 2.650723 4.024144 4.690642 19 H 1.089091 2.084943 2.650723 4.024144 4.690642 6 7 8 9 10 6 C 0.000000 7 C 1.396823 0.000000 8 C 2.420105 1.384204 0.000000 9 C 2.796592 2.404713 1.395139 0.000000 10 O 4.148147 3.621299 2.352919 1.352258 0.000000 11 H 4.559913 4.295776 3.159103 1.892087 0.981497 12 H 3.406535 2.154082 1.082296 2.140258 2.562762 13 H 2.151854 1.083721 2.134318 3.383144 4.485340 14 H 1.082589 2.156042 3.398698 3.879160 5.230563 15 H 2.142346 3.386531 3.873122 3.406125 4.563329 16 O 4.803440 5.040076 4.254784 2.861811 2.622790 17 H 5.966667 6.941948 6.827677 5.675222 6.064056 18 H 6.047170 6.745810 6.330603 5.040096 5.112524 19 H 6.047170 6.745810 6.330603 5.040096 5.112524 11 12 13 14 15 11 H 0.000000 12 H 3.516202 0.000000 13 H 5.249133 2.474271 0.000000 14 H 5.627528 4.299915 2.481544 0.000000 15 H 4.512220 4.955360 4.281932 2.471516 0.000000 16 O 1.746602 4.909119 6.103923 5.751012 3.938234 17 H 5.352191 7.782362 7.975692 6.418910 3.948031 18 H 4.287832 7.154525 7.816541 6.720673 4.373022 19 H 4.287832 7.154525 7.816541 6.720673 4.373022 16 17 18 19 16 O 0.000000 17 H 3.678578 0.000000 18 H 2.605188 1.790663 0.000000 19 H 2.605188 1.790663 1.780124 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.653952 2.350895 -0.000000 2 8 0 -2.000103 1.065038 -0.000000 3 6 0 -0.646507 1.110673 -0.000000 4 6 0 0.000000 -0.211695 0.000000 5 6 0 -0.751910 -1.397207 -0.000000 6 6 0 -0.124415 -2.629034 0.000000 7 6 0 1.270951 -2.692826 0.000000 8 6 0 2.036662 -1.539696 0.000000 9 6 0 1.411931 -0.292249 0.000000 10 8 0 2.198594 0.807643 0.000000 11 1 0 1.605772 1.589882 0.000000 12 1 0 3.118030 -1.584508 0.000000 13 1 0 1.766133 -3.656800 0.000000 14 1 0 -0.712563 -3.537924 0.000000 15 1 0 -1.830991 -1.333948 -0.000000 16 8 0 -0.040379 2.173670 -0.000000 17 1 0 -3.718738 2.133524 -0.000000 18 1 0 -2.374547 2.912893 0.890062 19 1 0 -2.374547 2.912893 -0.890062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1756139 0.8288439 0.6024746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.6219058976 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.52D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998738 -0.000000 0.000000 -0.050214 Ang= -5.76 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') 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) = -535.529879625 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0039 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 -0.000547939 0.000000000 0.001863392 2 8 0.008415837 0.000000000 0.002163741 3 6 -0.007722769 0.000000000 -0.000598241 4 6 -0.002065973 0.000000000 -0.001718146 5 6 0.001561082 0.000000000 0.002206991 6 6 -0.002011383 -0.000000000 -0.000693581 7 6 0.001576446 0.000000000 -0.000085362 8 6 -0.002620187 -0.000000000 0.002345846 9 6 0.006523166 0.000000000 -0.006500377 10 8 -0.004830856 0.000000000 0.004322825 11 1 0.000033850 -0.000000000 -0.001492763 12 1 0.000462358 0.000000000 -0.000918153 13 1 -0.000091805 -0.000000000 0.000093388 14 1 0.000097133 -0.000000000 0.000043069 15 1 0.000164743 0.000000000 -0.000479857 16 8 0.001032279 0.000000000 0.000376224 17 1 -0.000042057 -0.000000000 0.000284355 18 1 0.000033038 -0.000242831 -0.000606675 19 1 0.000033038 0.000242831 -0.000606675 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415837 RMS 0.002316016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008461395 RMS 0.001355578 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.92D-03 DEPred=-3.21D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3559D-01 Trust test= 1.22D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01286 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09924 Eigenvalues --- 0.10382 0.15862 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.17654 0.21933 Eigenvalues --- 0.22143 0.24453 0.24618 0.24967 0.25073 Eigenvalues --- 0.25940 0.28737 0.32296 0.32630 0.34800 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.36184 0.38367 0.39998 0.40868 Eigenvalues --- 0.41445 0.41779 0.44061 0.53833 0.65182 Eigenvalues --- 0.83324 RFO step: Lambda=-2.79090406D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.10905. Iteration 1 RMS(Cart)= 0.00822308 RMS(Int)= 0.00005747 Iteration 2 RMS(Cart)= 0.00008394 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 1.78D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72602 -0.00093 -0.00179 -0.00099 -0.00278 2.72324 R2 2.05365 -0.00003 -0.00007 0.00003 -0.00004 2.05361 R3 2.05808 0.00003 -0.00006 0.00016 0.00010 2.05818 R4 2.05808 0.00003 -0.00006 0.00016 0.00010 2.05818 R5 2.55938 -0.00846 -0.00802 -0.01062 -0.01865 2.54073 R6 2.78158 -0.00286 -0.00159 -0.00354 -0.00513 2.77645 R7 2.31239 0.00065 -0.00099 0.00267 0.00168 2.31407 R8 2.65290 -0.00007 0.00017 -0.00019 -0.00002 2.65288 R9 2.67250 -0.00096 0.00255 -0.00322 -0.00067 2.67184 R10 2.61244 -0.00069 -0.00144 -0.00080 -0.00224 2.61020 R11 2.04267 0.00010 -0.00025 0.00033 0.00008 2.04275 R12 2.63961 0.00075 -0.00091 0.00238 0.00147 2.64108 R13 2.04580 -0.00006 -0.00019 -0.00012 -0.00031 2.04548 R14 2.61577 -0.00050 -0.00135 -0.00097 -0.00232 2.61345 R15 2.04794 0.00009 -0.00006 0.00023 0.00017 2.04811 R16 2.63643 0.00148 0.00054 0.00386 0.00440 2.64083 R17 2.04524 -0.00005 -0.00023 0.00012 -0.00011 2.04513 R18 2.55540 -0.00556 -0.00728 -0.00392 -0.01120 2.54420 R19 1.85476 0.00146 -0.00091 0.00367 0.00276 1.85752 A1 1.83984 -0.00073 -0.00119 -0.00321 -0.00439 1.83544 A2 1.92164 0.00088 0.00107 0.00406 0.00513 1.92677 A3 1.92164 0.00088 0.00107 0.00406 0.00513 1.92677 A4 1.93326 -0.00015 -0.00007 -0.00093 -0.00100 1.93226 A5 1.93326 -0.00015 -0.00007 -0.00093 -0.00100 1.93226 A6 1.91325 -0.00069 -0.00078 -0.00288 -0.00367 1.90958 A7 2.00751 0.00313 0.00094 0.01408 0.01502 2.02253 A8 1.99182 -0.00050 -0.00357 0.00298 -0.00059 1.99124 A9 2.12272 0.00127 0.00014 0.00272 0.00286 2.12559 A10 2.16864 -0.00077 0.00342 -0.00570 -0.00228 2.16636 A11 2.12164 0.00164 -0.00283 0.00769 0.00486 2.12650 A12 2.08252 -0.00209 0.00404 -0.00868 -0.00464 2.07788 A13 2.07903 0.00045 -0.00121 0.00099 -0.00022 2.07881 A14 2.10523 0.00108 0.00192 0.00414 0.00605 2.11128 A15 2.07746 -0.00105 -0.00150 -0.00453 -0.00603 2.07144 A16 2.10049 -0.00003 -0.00042 0.00039 -0.00002 2.10047 A17 2.08762 -0.00099 -0.00069 -0.00382 -0.00450 2.08312 A18 2.09611 0.00058 0.00045 0.00226 0.00271 2.09882 A19 2.09945 0.00041 0.00024 0.00156 0.00180 2.10125 A20 2.11129 -0.00017 0.00003 -0.00102 -0.00099 2.11030 A21 2.09102 -0.00001 -0.00012 0.00024 0.00012 2.09114 A22 2.08088 0.00018 0.00009 0.00078 0.00087 2.08175 A23 2.09113 0.00104 0.00164 0.00421 0.00585 2.09698 A24 2.11555 0.00053 0.00022 0.00365 0.00387 2.11942 A25 2.07651 -0.00157 -0.00186 -0.00786 -0.00972 2.06678 A26 2.09208 -0.00141 -0.00169 -0.00450 -0.00620 2.08588 A27 2.13467 0.00136 0.00536 0.00250 0.00786 2.14253 A28 2.05643 0.00005 -0.00367 0.00200 -0.00166 2.05477 A29 1.87222 0.00055 0.00053 0.00407 0.00460 1.87682 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05574 -0.00014 -0.00022 -0.00083 -0.00105 -1.05679 D3 1.05574 0.00014 0.00022 0.00083 0.00105 1.05679 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008461 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.039795 0.001800 NO RMS Displacement 0.008234 0.001200 NO Predicted change in Energy=-2.057739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086112 0.000000 0.218691 2 8 0 0.104694 0.000000 1.659647 3 6 0 1.321794 -0.000000 2.230909 4 6 0 1.294762 0.000000 3.699892 5 6 0 0.088729 0.000000 4.418407 6 6 0 0.084331 0.000000 5.799656 7 6 0 1.300303 0.000000 6.488637 8 6 0 2.503359 -0.000000 5.806523 9 6 0 2.517882 -0.000000 4.409131 10 8 0 3.716036 -0.000000 3.795101 11 1 0 3.552104 -0.000000 2.825911 12 1 0 3.449780 -0.000000 6.331423 13 1 0 1.305546 0.000000 7.572435 14 1 0 -0.852402 0.000000 6.342034 15 1 0 -0.842382 0.000000 3.869274 16 8 0 2.347983 -0.000000 1.562728 17 1 0 -0.966355 0.000000 -0.052014 18 1 0 0.583100 0.888953 -0.167317 19 1 0 0.583100 -0.888953 -0.167317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441076 0.000000 3 C 2.361341 1.344497 0.000000 4 C 3.685051 2.361962 1.469232 0.000000 5 C 4.199717 2.758806 2.511095 1.403844 0.000000 6 C 5.580966 4.140060 3.777205 2.423665 1.381257 7 C 6.386430 4.974799 4.257782 2.788750 2.398701 8 C 6.088263 4.790634 3.765782 2.428703 2.785194 9 C 4.844925 3.658297 2.485011 1.413874 2.429170 10 O 5.095788 4.195468 2.859911 2.423145 3.680470 11 H 4.337130 3.639341 2.308313 2.420627 3.811956 12 H 6.977088 5.745876 4.619799 3.401332 3.867337 13 H 7.454165 6.033499 5.341551 3.872558 3.380612 14 H 6.194847 4.779203 4.650643 3.404589 2.141511 15 H 3.766810 2.404039 2.714388 2.143846 1.080979 16 O 2.631064 2.245381 1.224552 2.382592 3.641308 17 H 1.086723 2.019141 3.232238 4.380577 4.593241 18 H 1.089144 2.087320 2.662215 4.031378 4.697180 19 H 1.089144 2.087320 2.662215 4.031378 4.697180 6 7 8 9 10 6 C 0.000000 7 C 1.397599 0.000000 8 C 2.419038 1.382976 0.000000 9 C 2.802808 2.409739 1.397467 0.000000 10 O 4.148195 3.618135 2.348702 1.346331 0.000000 11 H 4.568218 4.299555 3.159733 1.891085 0.982956 12 H 3.407202 2.155219 1.082235 2.136268 2.550259 13 H 2.152699 1.083811 2.133824 3.387661 4.480928 14 H 1.082424 2.157692 3.398221 3.885219 5.230439 15 H 2.141302 3.384105 3.866125 3.403354 4.559021 16 O 4.803715 5.036091 4.246638 2.851469 2.618216 17 H 5.945249 6.922272 6.808918 5.660541 6.060122 18 H 6.053410 6.753246 6.337538 5.047523 5.128965 19 H 6.053410 6.753246 6.337538 5.047523 5.128965 11 12 13 14 15 11 H 0.000000 12 H 3.507006 0.000000 13 H 5.251335 2.477468 0.000000 14 H 5.635849 4.302196 2.484075 0.000000 15 H 4.516649 4.948216 4.281005 2.472780 0.000000 16 O 1.745147 4.894324 6.099447 5.751889 3.936824 17 H 5.357137 7.762121 7.955737 6.395063 3.923247 18 H 4.308670 7.158332 7.824060 6.724771 4.372219 19 H 4.308670 7.158332 7.824060 6.724771 4.372219 16 17 18 19 16 O 0.000000 17 H 3.686764 0.000000 18 H 2.626424 1.790067 0.000000 19 H 2.626424 1.790067 1.777905 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.683010 2.316428 0.000000 2 8 0 -1.999419 1.047806 0.000000 3 6 0 -0.656136 1.104936 0.000000 4 6 0 0.000000 -0.209647 0.000000 5 6 0 -0.736345 -1.404877 0.000000 6 6 0 -0.100765 -2.631217 0.000000 7 6 0 1.296018 -2.678952 -0.000000 8 6 0 2.046577 -1.517364 -0.000000 9 6 0 1.412497 -0.272030 -0.000000 10 8 0 2.190232 0.826941 -0.000000 11 1 0 1.596220 1.610110 -0.000000 12 1 0 3.128473 -1.544457 -0.000000 13 1 0 1.802432 -3.637174 -0.000000 14 1 0 -0.679956 -3.545646 0.000000 15 1 0 -1.815890 -1.349218 0.000000 16 8 0 -0.055897 2.172289 -0.000000 17 1 0 -3.741217 2.069113 0.000000 18 1 0 -2.421203 2.888666 0.888953 19 1 0 -2.421203 2.888666 -0.888953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1748746 0.8308224 0.6034567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.1213387868 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.51D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.000000 -0.000000 -0.005091 Ang= -0.58 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') 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) = -535.530127086 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0038 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 -0.000375706 0.000000000 0.000896123 2 8 0.002236434 -0.000000000 0.000122934 3 6 -0.003297348 -0.000000000 0.000034653 4 6 -0.000274104 0.000000000 -0.000287195 5 6 0.000188987 0.000000000 0.000612202 6 6 -0.000790034 0.000000000 -0.000495050 7 6 0.001035633 0.000000000 0.000108413 8 6 -0.000922292 0.000000000 0.001096075 9 6 0.002296966 0.000000000 -0.002077629 10 8 -0.001545507 0.000000000 0.001280237 11 1 -0.000478976 0.000000000 -0.000444779 12 1 0.000264269 0.000000000 -0.000180445 13 1 0.000007515 -0.000000000 0.000046694 14 1 0.000038245 0.000000000 -0.000012880 15 1 -0.000098943 0.000000000 -0.000275235 16 8 0.001443631 0.000000000 -0.000336351 17 1 0.000041150 -0.000000000 -0.000101074 18 1 0.000115039 0.000024771 0.000006653 19 1 0.000115039 -0.000024771 0.000006653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297348 RMS 0.000815254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324542 RMS 0.000496279 Search for a local minimum. Step number 6 out of a maximum of 93 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 5 6 DE= -2.47D-04 DEPred=-2.06D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0806D-01 Trust test= 1.20D+00 RLast= 3.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01286 0.01509 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09897 Eigenvalues --- 0.10386 0.15178 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16356 0.17654 0.21717 Eigenvalues --- 0.22043 0.23943 0.24521 0.24858 0.25432 Eigenvalues --- 0.25916 0.28926 0.32222 0.33699 0.34779 Eigenvalues --- 0.34805 0.34806 0.34812 0.34813 0.34814 Eigenvalues --- 0.34837 0.35386 0.37668 0.38647 0.40093 Eigenvalues --- 0.41246 0.41799 0.42726 0.52807 0.59534 Eigenvalues --- 0.81329 RFO step: Lambda=-4.22207943D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.28020. Iteration 1 RMS(Cart)= 0.00524536 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 4.73D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72324 -0.00081 -0.00078 -0.00220 -0.00298 2.72026 R2 2.05361 -0.00001 -0.00001 -0.00001 -0.00002 2.05358 R3 2.05818 0.00007 0.00003 0.00026 0.00029 2.05848 R4 2.05818 0.00007 0.00003 0.00026 0.00029 2.05848 R5 2.54073 -0.00232 -0.00523 -0.00259 -0.00782 2.53291 R6 2.77645 -0.00062 -0.00144 0.00092 -0.00052 2.77593 R7 2.31407 0.00139 0.00047 0.00298 0.00345 2.31752 R8 2.65288 0.00001 -0.00001 0.00019 0.00019 2.65307 R9 2.67184 -0.00041 -0.00019 0.00047 0.00028 2.67211 R10 2.61020 -0.00010 -0.00063 0.00000 -0.00062 2.60957 R11 2.04275 0.00022 0.00002 0.00085 0.00088 2.04363 R12 2.64108 0.00090 0.00041 0.00247 0.00288 2.64396 R13 2.04548 -0.00004 -0.00009 -0.00010 -0.00019 2.04530 R14 2.61345 -0.00034 -0.00065 -0.00097 -0.00162 2.61183 R15 2.04811 0.00005 0.00005 0.00014 0.00018 2.04829 R16 2.64083 0.00066 0.00123 0.00188 0.00311 2.64394 R17 2.04513 0.00014 -0.00003 0.00060 0.00057 2.04569 R18 2.54420 -0.00218 -0.00314 -0.00381 -0.00695 2.53725 R19 1.85752 0.00052 0.00077 0.00168 0.00245 1.85997 A1 1.83544 0.00024 -0.00123 0.00348 0.00225 1.83770 A2 1.92677 -0.00010 0.00144 -0.00214 -0.00070 1.92606 A3 1.92677 -0.00010 0.00144 -0.00214 -0.00070 1.92606 A4 1.93226 0.00002 -0.00028 0.00067 0.00039 1.93265 A5 1.93226 0.00002 -0.00028 0.00067 0.00039 1.93265 A6 1.90958 -0.00006 -0.00103 -0.00047 -0.00151 1.90808 A7 2.02253 -0.00009 0.00421 -0.00160 0.00261 2.02514 A8 1.99124 0.00055 -0.00016 0.00323 0.00306 1.99430 A9 2.12559 0.00031 0.00080 -0.00072 0.00009 2.12567 A10 2.16636 -0.00086 -0.00064 -0.00251 -0.00315 2.16321 A11 2.12650 0.00095 0.00136 0.00169 0.00305 2.12954 A12 2.07788 -0.00127 -0.00130 -0.00229 -0.00359 2.07428 A13 2.07881 0.00032 -0.00006 0.00061 0.00055 2.07936 A14 2.11128 -0.00006 0.00170 -0.00064 0.00105 2.11234 A15 2.07144 -0.00016 -0.00169 -0.00056 -0.00225 2.06919 A16 2.10047 0.00022 -0.00001 0.00120 0.00119 2.10166 A17 2.08312 -0.00010 -0.00126 0.00039 -0.00088 2.08224 A18 2.09882 0.00006 0.00076 -0.00023 0.00053 2.09936 A19 2.10125 0.00004 0.00050 -0.00016 0.00034 2.10159 A20 2.11030 -0.00003 -0.00028 0.00004 -0.00024 2.11006 A21 2.09114 0.00002 0.00003 0.00016 0.00019 2.09133 A22 2.08175 0.00001 0.00024 -0.00020 0.00005 2.08179 A23 2.09698 -0.00001 0.00164 -0.00042 0.00122 2.09820 A24 2.11942 0.00030 0.00108 0.00129 0.00238 2.12180 A25 2.06678 -0.00029 -0.00272 -0.00087 -0.00360 2.06319 A26 2.08588 -0.00012 -0.00174 0.00003 -0.00171 2.08418 A27 2.14253 -0.00054 0.00220 -0.00205 0.00016 2.14269 A28 2.05477 0.00066 -0.00047 0.00202 0.00155 2.05632 A29 1.87682 -0.00074 0.00129 -0.00563 -0.00434 1.87248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05679 0.00010 -0.00029 0.00170 0.00141 -1.05539 D3 1.05679 -0.00010 0.00029 -0.00170 -0.00141 1.05539 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.026384 0.001800 NO RMS Displacement 0.005245 0.001200 NO Predicted change in Energy=-3.383538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090563 0.000000 0.218374 2 8 0 0.107491 0.000000 1.657775 3 6 0 1.318705 -0.000000 2.231822 4 6 0 1.290675 0.000000 3.700513 5 6 0 0.086257 0.000000 4.421927 6 6 0 0.083667 0.000000 5.802851 7 6 0 1.302471 0.000000 6.489919 8 6 0 2.503126 -0.000000 5.805315 9 6 0 2.515982 -0.000000 4.406262 10 8 0 3.709173 -0.000000 3.790618 11 1 0 3.538142 -0.000000 2.821338 12 1 0 3.452319 -0.000000 6.325809 13 1 0 1.310292 0.000000 7.573800 14 1 0 -0.851979 0.000000 6.346903 15 1 0 -0.845318 0.000000 3.872668 16 8 0 2.348980 -0.000000 1.566590 17 1 0 -0.960968 0.000000 -0.055890 18 1 0 0.589449 0.888604 -0.166422 19 1 0 0.589449 -0.888604 -0.166422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439500 0.000000 3 C 2.358453 1.340361 0.000000 4 C 3.683145 2.360657 1.468959 0.000000 5 C 4.203555 2.764233 2.513063 1.403945 0.000000 6 C 5.584481 4.145144 3.778567 2.424189 1.380926 7 C 6.387566 4.977710 4.258129 2.789431 2.399118 8 C 6.085587 4.789693 3.764666 2.429039 2.784784 9 C 4.839531 3.654450 2.482270 1.414022 2.429776 10 O 5.084807 4.185825 2.853802 2.420176 3.677509 11 H 4.319863 3.622602 2.296396 2.413309 3.804918 12 H 6.971525 5.742684 4.616605 3.400718 3.867188 13 H 7.455871 6.037058 5.341985 3.873336 3.381207 14 H 6.200584 4.786282 4.652500 3.405047 2.141452 15 H 3.772232 2.411140 2.715764 2.142920 1.081443 16 O 2.630234 2.243342 1.226377 2.381940 3.643194 17 H 1.086710 2.019469 3.229633 4.379550 4.598644 18 H 1.089299 2.085568 2.659512 4.029209 4.700613 19 H 1.089299 2.085568 2.659512 4.029209 4.700613 6 7 8 9 10 6 C 0.000000 7 C 1.399123 0.000000 8 C 2.419461 1.382121 0.000000 9 C 2.804749 2.411273 1.399112 0.000000 10 O 4.146489 3.616413 2.348095 1.342655 0.000000 11 H 4.563203 4.296129 3.158382 1.885947 0.984254 12 H 3.409003 2.156103 1.082534 2.135741 2.548169 13 H 2.154268 1.083908 2.133165 3.389245 4.479631 14 H 1.082324 2.159191 3.398536 3.887062 5.228642 15 H 2.142106 3.385706 3.866162 3.403390 4.555230 16 O 4.803909 5.033324 4.241527 2.844578 2.606996 17 H 5.951143 6.926094 6.808353 5.656853 6.050276 18 H 6.056207 6.753140 6.333516 5.040892 5.116685 19 H 6.056207 6.753140 6.333516 5.040892 5.116685 11 12 13 14 15 11 H 0.000000 12 H 3.505522 0.000000 13 H 5.248734 2.479064 0.000000 14 H 5.630522 4.304350 2.486100 0.000000 15 H 4.507774 4.948494 4.283110 2.474244 0.000000 16 O 1.728727 4.885440 6.096346 5.753045 3.939738 17 H 5.340452 7.759071 7.960577 6.403720 3.930260 18 H 4.290818 7.150854 7.824338 6.729838 4.377490 19 H 4.290818 7.150854 7.824338 6.729838 4.377490 16 17 18 19 16 O 0.000000 17 H 3.686217 0.000000 18 H 2.624671 1.790426 0.000000 19 H 2.624671 1.790426 1.777208 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.709373 2.283242 0.000000 2 8 0 -2.011126 1.024428 0.000000 3 6 0 -0.672584 1.094213 0.000000 4 6 0 0.000000 -0.211725 0.000000 5 6 0 -0.717550 -1.418448 0.000000 6 6 0 -0.064244 -2.635062 0.000000 7 6 0 1.334636 -2.661147 -0.000000 8 6 0 2.066350 -1.488606 -0.000000 9 6 0 1.413472 -0.251163 -0.000000 10 8 0 2.171354 0.857140 -0.000000 11 1 0 1.560666 1.629031 -0.000000 12 1 0 3.148859 -1.496082 -0.000000 13 1 0 1.856086 -3.611383 -0.000000 14 1 0 -0.629443 -3.558088 0.000000 15 1 0 -1.798209 -1.377293 0.000000 16 8 0 -0.081629 2.168816 -0.000000 17 1 0 -3.765056 2.025420 0.000000 18 1 0 -2.452972 2.858753 0.888604 19 1 0 -2.452972 2.858753 -0.888604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1797159 0.8310584 0.6039516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.4085922107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.52D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.000000 0.000000 -0.006641 Ang= -0.76 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') 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) = -535.530158305 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0038 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 0.000091707 -0.000000000 -0.000105931 2 8 -0.000211488 -0.000000000 0.000183708 3 6 -0.000342995 -0.000000000 0.000435938 4 6 0.000205498 0.000000000 -0.000337114 5 6 -0.000214295 0.000000000 0.000041584 6 6 0.000063579 0.000000000 -0.000202230 7 6 0.000108149 -0.000000000 -0.000126177 8 6 -0.000158123 0.000000000 0.000097297 9 6 0.000084067 0.000000000 0.000274305 10 8 0.000106018 -0.000000000 0.000111486 11 1 0.000118703 -0.000000000 -0.000387561 12 1 -0.000019188 0.000000000 0.000005755 13 1 -0.000052241 0.000000000 -0.000020189 14 1 0.000020671 0.000000000 0.000022690 15 1 -0.000014072 -0.000000000 0.000013099 16 8 0.000203527 0.000000000 0.000017357 17 1 0.000038170 0.000000000 0.000038267 18 1 -0.000013843 -0.000002617 -0.000031142 19 1 -0.000013843 0.000002617 -0.000031142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435938 RMS 0.000134976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512308 RMS 0.000115044 Search for a local minimum. Step number 7 out of a maximum of 93 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 7 DE= -3.12D-05 DEPred=-3.38D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9583D-02 Trust test= 9.23D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01286 0.01509 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09940 Eigenvalues --- 0.10372 0.15229 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16020 0.16365 0.18262 0.21379 Eigenvalues --- 0.22049 0.23425 0.24656 0.25004 0.25389 Eigenvalues --- 0.26348 0.29851 0.31703 0.33405 0.34263 Eigenvalues --- 0.34792 0.34810 0.34813 0.34813 0.34817 Eigenvalues --- 0.34852 0.34911 0.37396 0.38523 0.40432 Eigenvalues --- 0.41630 0.41864 0.43514 0.51461 0.59827 Eigenvalues --- 0.75726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.38814800D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96170 0.03830 Iteration 1 RMS(Cart)= 0.00099277 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.31D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72026 0.00013 0.00011 0.00007 0.00018 2.72044 R2 2.05358 -0.00005 0.00000 -0.00013 -0.00013 2.05345 R3 2.05848 0.00000 -0.00001 0.00003 0.00002 2.05849 R4 2.05848 0.00000 -0.00001 0.00003 0.00002 2.05849 R5 2.53291 0.00008 0.00030 -0.00036 -0.00006 2.53286 R6 2.77593 -0.00051 0.00002 -0.00184 -0.00182 2.77411 R7 2.31752 0.00016 -0.00013 0.00037 0.00023 2.31775 R8 2.65307 0.00004 -0.00001 0.00006 0.00005 2.65312 R9 2.67211 0.00019 -0.00001 0.00031 0.00030 2.67241 R10 2.60957 -0.00024 0.00002 -0.00064 -0.00062 2.60895 R11 2.04363 0.00001 -0.00003 0.00007 0.00003 2.04366 R12 2.64396 -0.00004 -0.00011 0.00005 -0.00006 2.64390 R13 2.04530 -0.00001 0.00001 -0.00004 -0.00004 2.04526 R14 2.61183 -0.00011 0.00006 -0.00042 -0.00036 2.61147 R15 2.04829 -0.00002 -0.00001 -0.00006 -0.00007 2.04822 R16 2.64394 0.00002 -0.00012 0.00016 0.00004 2.64398 R17 2.04569 -0.00001 -0.00002 -0.00001 -0.00003 2.04567 R18 2.53725 0.00033 0.00027 0.00037 0.00063 2.53788 R19 1.85997 0.00036 -0.00009 0.00089 0.00079 1.86076 A1 1.83770 -0.00007 -0.00009 -0.00041 -0.00050 1.83720 A2 1.92606 0.00005 0.00003 0.00027 0.00030 1.92637 A3 1.92606 0.00005 0.00003 0.00027 0.00030 1.92637 A4 1.93265 -0.00001 -0.00002 -0.00005 -0.00006 1.93259 A5 1.93265 -0.00001 -0.00002 -0.00005 -0.00006 1.93259 A6 1.90808 -0.00002 0.00006 -0.00004 0.00001 1.90809 A7 2.02514 -0.00014 -0.00010 -0.00056 -0.00066 2.02448 A8 1.99430 0.00003 -0.00012 0.00028 0.00017 1.99447 A9 2.12567 0.00013 -0.00000 0.00050 0.00049 2.12616 A10 2.16321 -0.00016 0.00012 -0.00078 -0.00066 2.16255 A11 2.12954 -0.00032 -0.00012 -0.00093 -0.00105 2.12849 A12 2.07428 0.00017 0.00014 0.00025 0.00039 2.07467 A13 2.07936 0.00015 -0.00002 0.00068 0.00066 2.08002 A14 2.11234 -0.00011 -0.00004 -0.00042 -0.00046 2.11187 A15 2.06919 0.00007 0.00009 0.00019 0.00028 2.06947 A16 2.10166 0.00003 -0.00005 0.00023 0.00018 2.10184 A17 2.08224 0.00004 0.00003 0.00005 0.00008 2.08232 A18 2.09936 0.00001 -0.00002 0.00016 0.00014 2.09950 A19 2.10159 -0.00005 -0.00001 -0.00021 -0.00022 2.10137 A20 2.11006 0.00011 0.00001 0.00037 0.00038 2.11044 A21 2.09133 -0.00011 -0.00001 -0.00047 -0.00048 2.09085 A22 2.08179 -0.00000 -0.00000 0.00011 0.00011 2.08190 A23 2.09820 -0.00000 -0.00005 -0.00000 -0.00005 2.09815 A24 2.12180 -0.00001 -0.00009 0.00014 0.00005 2.12185 A25 2.06319 0.00002 0.00014 -0.00014 -0.00000 2.06318 A26 2.08418 -0.00019 0.00007 -0.00067 -0.00061 2.08357 A27 2.14269 0.00008 -0.00001 0.00017 0.00016 2.14285 A28 2.05632 0.00010 -0.00006 0.00050 0.00044 2.05677 A29 1.87248 0.00034 0.00017 0.00118 0.00134 1.87382 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05539 -0.00002 -0.00005 -0.00015 -0.00021 -1.05560 D3 1.05539 0.00002 0.00005 0.00015 0.00021 1.05560 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004097 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.694095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090421 0.000000 0.219514 2 8 0 0.106900 0.000000 1.659017 3 6 0 1.318285 -0.000000 2.232630 4 6 0 1.291029 0.000000 3.700375 5 6 0 0.086200 0.000000 4.421157 6 6 0 0.083507 0.000000 5.801753 7 6 0 1.302177 0.000000 6.488993 8 6 0 2.503030 -0.000000 5.805117 9 6 0 2.516560 -0.000000 4.406049 10 8 0 3.710072 -0.000000 3.790299 11 1 0 3.540310 -0.000000 2.820370 12 1 0 3.451961 -0.000000 6.326059 13 1 0 1.309311 0.000000 7.572843 14 1 0 -0.852085 0.000000 6.345857 15 1 0 -0.845249 0.000000 3.871647 16 8 0 2.348761 -0.000000 1.567481 17 1 0 -0.961092 0.000000 -0.054541 18 1 0 0.589188 0.888616 -0.165434 19 1 0 0.589188 -0.888616 -0.165434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439597 0.000000 3 C 2.358026 1.340331 0.000000 4 C 3.682099 2.359937 1.467998 0.000000 5 C 4.201645 2.762217 2.511510 1.403973 0.000000 6 C 5.582243 4.142802 3.776681 2.423612 1.380599 7 C 6.385508 4.975676 4.256393 2.788640 2.398863 8 C 6.084377 4.788693 3.763812 2.428762 2.785034 9 C 4.838722 3.654128 2.481857 1.414180 2.430408 10 O 5.084523 4.186313 2.854291 2.420714 3.678374 11 H 4.320438 3.624507 2.298442 2.415301 3.807020 12 H 6.970641 5.742013 4.616138 3.400565 3.867428 13 H 7.453666 6.034826 5.340220 3.872511 3.380699 14 H 6.198419 4.783944 4.650715 3.404631 2.141226 15 H 3.770087 2.408800 2.714269 2.143132 1.081461 16 O 2.630041 2.243730 1.226501 2.380764 3.641793 17 H 1.086640 2.019130 3.229041 4.378520 4.596595 18 H 1.089308 2.085872 2.659311 4.028238 4.698878 19 H 1.089308 2.085872 2.659311 4.028238 4.698878 6 7 8 9 10 6 C 0.000000 7 C 1.399090 0.000000 8 C 2.419525 1.381932 0.000000 9 C 2.804949 2.411095 1.399133 0.000000 10 O 4.147038 3.616754 2.348711 1.342989 0.000000 11 H 4.564880 4.297445 3.159852 1.887444 0.984673 12 H 3.409014 2.155950 1.082520 2.135746 2.548863 13 H 2.153915 1.083874 2.133031 3.389105 4.480100 14 H 1.082305 2.159012 3.398412 3.887239 5.229165 15 H 2.141938 3.385548 3.866430 3.404019 4.556047 16 O 4.802129 5.031562 4.240443 2.843524 2.606547 17 H 5.948728 6.923887 6.807035 5.656052 6.050005 18 H 6.054146 6.751251 6.332449 5.040125 5.116383 19 H 6.054146 6.751251 6.332449 5.040125 5.116383 11 12 13 14 15 11 H 0.000000 12 H 3.506802 0.000000 13 H 5.250082 2.478996 0.000000 14 H 5.632247 4.304092 2.485383 0.000000 15 H 4.509802 4.948752 4.282636 2.474219 0.000000 16 O 1.729023 4.884784 6.094656 5.751374 3.938386 17 H 5.341136 7.758033 7.958122 6.401326 3.927896 18 H 4.291129 7.150146 7.822349 6.727840 4.375532 19 H 4.291129 7.150146 7.822349 6.727840 4.375532 16 17 18 19 16 O 0.000000 17 H 3.685930 0.000000 18 H 2.624639 1.790336 0.000000 19 H 2.624639 1.790336 1.777232 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.706631 2.285028 -0.000000 2 8 0 -2.010030 1.025192 -0.000000 3 6 0 -0.671470 1.094061 0.000000 4 6 0 0.000000 -0.211369 -0.000000 5 6 0 -0.719454 -1.416991 -0.000000 6 6 0 -0.067647 -2.634037 -0.000000 7 6 0 1.331168 -2.661778 -0.000000 8 6 0 2.064609 -1.490539 0.000000 9 6 0 1.413593 -0.252092 0.000000 10 8 0 2.172849 0.855676 0.000000 11 1 0 1.563766 1.629368 0.000000 12 1 0 3.147091 -1.499649 0.000000 13 1 0 1.851019 -3.612849 -0.000000 14 1 0 -0.633725 -3.556501 -0.000000 15 1 0 -1.800078 -1.374441 -0.000000 16 8 0 -0.079192 2.168077 0.000000 17 1 0 -3.762464 2.028118 -0.000000 18 1 0 -2.449814 2.860353 0.888616 19 1 0 -2.449814 2.860353 -0.888616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1788161 0.8316321 0.6041855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.4608238188 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.51D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000493 Ang= 0.06 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') 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) = -535.530159612 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0038 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 -0.000008649 0.000000000 -0.000100237 2 8 -0.000058466 0.000000000 -0.000062192 3 6 0.000008890 0.000000000 0.000162394 4 6 0.000161173 0.000000000 -0.000012538 5 6 -0.000117282 0.000000000 -0.000002816 6 6 -0.000000552 0.000000000 0.000021905 7 6 -0.000008315 -0.000000000 0.000009472 8 6 0.000060138 0.000000000 -0.000035098 9 6 0.000091027 0.000000000 -0.000009197 10 8 -0.000060737 0.000000000 0.000052887 11 1 -0.000086521 -0.000000000 0.000066301 12 1 -0.000011682 -0.000000000 0.000022149 13 1 -0.000017647 0.000000000 0.000008681 14 1 0.000003004 0.000000000 0.000034418 15 1 0.000025083 0.000000000 0.000014008 16 8 0.000037907 0.000000000 -0.000161465 17 1 -0.000004423 0.000000000 -0.000019290 18 1 -0.000006473 -0.000006707 0.000005309 19 1 -0.000006473 0.000006707 0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162394 RMS 0.000050808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185266 RMS 0.000054184 Search for a local minimum. Step number 8 out of a maximum of 93 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 7 8 DE= -1.31D-06 DEPred=-1.69D-06 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-03 DXNew= 8.4853D-01 1.0212D-02 Trust test= 7.72D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00280 0.00369 0.00369 0.00369 Eigenvalues --- 0.01287 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09921 Eigenvalues --- 0.10374 0.15133 0.15767 0.16000 0.16000 Eigenvalues --- 0.16001 0.16048 0.16416 0.18415 0.21736 Eigenvalues --- 0.22010 0.22479 0.24415 0.24794 0.26027 Eigenvalues --- 0.26204 0.29694 0.32782 0.33907 0.34771 Eigenvalues --- 0.34798 0.34807 0.34813 0.34813 0.34816 Eigenvalues --- 0.34894 0.37182 0.37715 0.38552 0.41188 Eigenvalues --- 0.41638 0.43680 0.47682 0.54301 0.59602 Eigenvalues --- 0.74542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.47137567D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88369 0.11149 0.00483 Iteration 1 RMS(Cart)= 0.00035288 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.03D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72044 0.00011 -0.00001 0.00034 0.00033 2.72078 R2 2.05345 0.00001 0.00002 -0.00001 0.00001 2.05346 R3 2.05849 -0.00001 -0.00000 -0.00002 -0.00002 2.05847 R4 2.05849 -0.00001 -0.00000 -0.00002 -0.00002 2.05847 R5 2.53286 0.00015 0.00004 0.00031 0.00035 2.53321 R6 2.77411 0.00017 0.00021 -0.00001 0.00021 2.77432 R7 2.31775 0.00012 -0.00004 0.00020 0.00015 2.31790 R8 2.65312 0.00012 -0.00001 0.00025 0.00024 2.65336 R9 2.67241 0.00003 -0.00004 0.00010 0.00006 2.67247 R10 2.60895 0.00006 0.00007 -0.00000 0.00007 2.60903 R11 2.04366 -0.00003 -0.00001 -0.00006 -0.00006 2.04360 R12 2.64390 -0.00001 -0.00001 -0.00001 -0.00002 2.64388 R13 2.04526 0.00001 0.00001 0.00003 0.00003 2.04529 R14 2.61147 0.00002 0.00005 -0.00001 0.00004 2.61151 R15 2.04822 0.00001 0.00001 0.00001 0.00002 2.04824 R16 2.64398 0.00000 -0.00002 0.00003 0.00001 2.64398 R17 2.04567 0.00000 0.00000 -0.00001 -0.00000 2.04566 R18 2.53788 -0.00019 -0.00004 -0.00028 -0.00032 2.53756 R19 1.86076 -0.00005 -0.00010 0.00013 0.00002 1.86079 A1 1.83720 0.00003 0.00005 0.00001 0.00006 1.83726 A2 1.92637 -0.00001 -0.00003 0.00007 0.00004 1.92640 A3 1.92637 -0.00001 -0.00003 0.00007 0.00004 1.92640 A4 1.93259 -0.00001 0.00001 -0.00007 -0.00006 1.93252 A5 1.93259 -0.00001 0.00001 -0.00007 -0.00006 1.93252 A6 1.90809 0.00000 0.00001 -0.00001 -0.00000 1.90809 A7 2.02448 0.00004 0.00006 0.00005 0.00011 2.02460 A8 1.99447 0.00008 -0.00003 0.00033 0.00030 1.99476 A9 2.12616 -0.00018 -0.00006 -0.00037 -0.00043 2.12574 A10 2.16255 0.00009 0.00009 0.00004 0.00013 2.16269 A11 2.12849 -0.00003 0.00011 -0.00023 -0.00012 2.12837 A12 2.07467 0.00010 -0.00003 0.00023 0.00020 2.07487 A13 2.08002 -0.00006 -0.00008 0.00000 -0.00008 2.07994 A14 2.11187 -0.00000 0.00005 -0.00010 -0.00006 2.11182 A15 2.06947 0.00000 -0.00002 0.00006 0.00004 2.06951 A16 2.10184 0.00000 -0.00003 0.00004 0.00002 2.10186 A17 2.08232 0.00001 -0.00000 0.00004 0.00004 2.08236 A18 2.09950 0.00003 -0.00002 0.00018 0.00016 2.09966 A19 2.10137 -0.00004 0.00002 -0.00022 -0.00020 2.10117 A20 2.11044 0.00001 -0.00004 0.00010 0.00006 2.11049 A21 2.09085 -0.00002 0.00005 -0.00021 -0.00015 2.09070 A22 2.08190 0.00001 -0.00001 0.00011 0.00010 2.08199 A23 2.09815 -0.00001 -0.00000 -0.00007 -0.00007 2.09808 A24 2.12185 -0.00002 -0.00002 -0.00008 -0.00009 2.12176 A25 2.06318 0.00003 0.00002 0.00015 0.00016 2.06335 A26 2.08357 0.00006 0.00008 0.00003 0.00011 2.08368 A27 2.14285 -0.00007 -0.00002 -0.00025 -0.00027 2.14258 A28 2.05677 0.00001 -0.00006 0.00022 0.00016 2.05693 A29 1.87382 -0.00018 -0.00014 -0.00046 -0.00060 1.87323 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05560 0.00000 0.00002 -0.00004 -0.00002 -1.05562 D3 1.05560 -0.00000 -0.00002 0.00004 0.00002 1.05562 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-2.735691D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 -DE/DX = 0.0001 ! ! R2 R(1,17) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3403 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.468 -DE/DX = 0.0002 ! ! R7 R(3,16) 1.2265 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.404 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4142 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3806 -DE/DX = 0.0001 ! ! R11 R(5,15) 1.0815 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3991 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0825 -DE/DX = 0.0 ! ! R18 R(9,10) 1.343 -DE/DX = -0.0002 ! ! R19 R(10,11) 0.9847 -DE/DX = -0.0001 ! ! A1 A(2,1,17) 105.2638 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.3726 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3726 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.729 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.729 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.3255 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9943 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.2745 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.8203 -DE/DX = -0.0002 ! ! A10 A(4,3,16) 123.9052 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 121.9536 -DE/DX = 0.0 ! ! A12 A(3,4,9) 118.8699 -DE/DX = 0.0001 ! ! A13 A(5,4,9) 119.1765 -DE/DX = -0.0001 ! ! A14 A(4,5,6) 121.0014 -DE/DX = 0.0 ! ! A15 A(4,5,15) 118.5717 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.4268 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3081 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.2923 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.3996 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9191 -DE/DX = 0.0 ! ! A21 A(6,7,13) 119.7969 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.284 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.2152 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.573 -DE/DX = 0.0 ! ! A25 A(9,8,12) 118.2118 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.3797 -DE/DX = 0.0001 ! ! A27 A(4,9,10) 122.7763 -DE/DX = -0.0001 ! ! A28 A(8,9,10) 117.844 -DE/DX = 0.0 ! ! A29 A(9,10,11) 107.3622 -DE/DX = -0.0002 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.4812 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.4812 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D20 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,13) 180.0 -DE/DX = 0.0 ! ! D24 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(14,6,7,13) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) 180.0 -DE/DX = 0.0 ! ! D28 D(13,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(13,7,8,12) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D32 D(12,8,9,4) 180.0 -DE/DX = 0.0 ! ! D33 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090421 0.000000 0.219514 2 8 0 0.106900 0.000000 1.659017 3 6 0 1.318285 -0.000000 2.232630 4 6 0 1.291029 0.000000 3.700375 5 6 0 0.086200 0.000000 4.421157 6 6 0 0.083507 0.000000 5.801753 7 6 0 1.302177 0.000000 6.488993 8 6 0 2.503030 -0.000000 5.805117 9 6 0 2.516560 -0.000000 4.406049 10 8 0 3.710072 -0.000000 3.790299 11 1 0 3.540310 -0.000000 2.820370 12 1 0 3.451961 -0.000000 6.326059 13 1 0 1.309311 0.000000 7.572843 14 1 0 -0.852085 0.000000 6.345857 15 1 0 -0.845249 0.000000 3.871647 16 8 0 2.348761 -0.000000 1.567481 17 1 0 -0.961092 0.000000 -0.054541 18 1 0 0.589188 0.888616 -0.165434 19 1 0 0.589188 -0.888616 -0.165434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439597 0.000000 3 C 2.358026 1.340331 0.000000 4 C 3.682099 2.359937 1.467998 0.000000 5 C 4.201645 2.762217 2.511510 1.403973 0.000000 6 C 5.582243 4.142802 3.776681 2.423612 1.380599 7 C 6.385508 4.975676 4.256393 2.788640 2.398863 8 C 6.084377 4.788693 3.763812 2.428762 2.785034 9 C 4.838722 3.654128 2.481857 1.414180 2.430408 10 O 5.084523 4.186313 2.854291 2.420714 3.678374 11 H 4.320438 3.624507 2.298442 2.415301 3.807020 12 H 6.970641 5.742013 4.616138 3.400565 3.867428 13 H 7.453666 6.034826 5.340220 3.872511 3.380699 14 H 6.198419 4.783944 4.650715 3.404631 2.141226 15 H 3.770087 2.408800 2.714269 2.143132 1.081461 16 O 2.630041 2.243730 1.226501 2.380764 3.641793 17 H 1.086640 2.019130 3.229041 4.378520 4.596595 18 H 1.089308 2.085872 2.659311 4.028238 4.698878 19 H 1.089308 2.085872 2.659311 4.028238 4.698878 6 7 8 9 10 6 C 0.000000 7 C 1.399090 0.000000 8 C 2.419525 1.381932 0.000000 9 C 2.804949 2.411095 1.399133 0.000000 10 O 4.147038 3.616754 2.348711 1.342989 0.000000 11 H 4.564880 4.297445 3.159852 1.887444 0.984673 12 H 3.409014 2.155950 1.082520 2.135746 2.548863 13 H 2.153915 1.083874 2.133031 3.389105 4.480100 14 H 1.082305 2.159012 3.398412 3.887239 5.229165 15 H 2.141938 3.385548 3.866430 3.404019 4.556047 16 O 4.802129 5.031562 4.240443 2.843524 2.606547 17 H 5.948728 6.923887 6.807035 5.656052 6.050005 18 H 6.054146 6.751251 6.332449 5.040125 5.116383 19 H 6.054146 6.751251 6.332449 5.040125 5.116383 11 12 13 14 15 11 H 0.000000 12 H 3.506802 0.000000 13 H 5.250082 2.478996 0.000000 14 H 5.632247 4.304092 2.485383 0.000000 15 H 4.509802 4.948752 4.282636 2.474219 0.000000 16 O 1.729023 4.884784 6.094656 5.751374 3.938386 17 H 5.341136 7.758033 7.958122 6.401326 3.927896 18 H 4.291129 7.150146 7.822349 6.727840 4.375532 19 H 4.291129 7.150146 7.822349 6.727840 4.375532 16 17 18 19 16 O 0.000000 17 H 3.685930 0.000000 18 H 2.624639 1.790336 0.000000 19 H 2.624639 1.790336 1.777232 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.706631 2.285028 -0.000000 2 8 0 -2.010030 1.025192 -0.000000 3 6 0 -0.671470 1.094061 -0.000000 4 6 0 0.000000 -0.211369 -0.000000 5 6 0 -0.719454 -1.416991 -0.000000 6 6 0 -0.067647 -2.634037 -0.000000 7 6 0 1.331168 -2.661778 0.000000 8 6 0 2.064609 -1.490539 0.000000 9 6 0 1.413593 -0.252092 0.000000 10 8 0 2.172849 0.855676 0.000000 11 1 0 1.563766 1.629368 0.000000 12 1 0 3.147091 -1.499649 0.000000 13 1 0 1.851019 -3.612849 0.000000 14 1 0 -0.633725 -3.556501 -0.000000 15 1 0 -1.800078 -1.374441 -0.000000 16 8 0 -0.079192 2.168077 0.000000 17 1 0 -3.762464 2.028118 -0.000000 18 1 0 -2.449814 2.860353 0.888616 19 1 0 -2.449814 2.860353 -0.888616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1788161 0.8316321 0.6041855 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18646 -19.15028 -19.13136 -10.32075 -10.25380 Alpha occ. eigenvalues -- -10.23695 -10.19694 -10.19176 -10.19162 -10.17932 Alpha occ. eigenvalues -- -10.17885 -1.12893 -1.07194 -1.03521 -0.87111 Alpha occ. eigenvalues -- -0.79154 -0.75596 -0.73708 -0.65641 -0.61799 Alpha occ. eigenvalues -- -0.60021 -0.55514 -0.53205 -0.50413 -0.50292 Alpha occ. eigenvalues -- -0.49222 -0.47121 -0.45011 -0.43641 -0.43460 Alpha occ. eigenvalues -- -0.40433 -0.40232 -0.39070 -0.37724 -0.35965 Alpha occ. eigenvalues -- -0.35221 -0.32765 -0.30144 -0.27437 -0.23939 Alpha virt. eigenvalues -- -0.06345 -0.01333 -0.00111 0.00767 0.02323 Alpha virt. eigenvalues -- 0.02513 0.03213 0.03807 0.04072 0.04948 Alpha virt. eigenvalues -- 0.05733 0.06095 0.06271 0.07602 0.08846 Alpha virt. eigenvalues -- 0.09425 0.10127 0.10711 0.11970 0.12573 Alpha virt. eigenvalues -- 0.13364 0.13670 0.13958 0.14715 0.14956 Alpha virt. eigenvalues -- 0.15605 0.16214 0.16671 0.16718 0.17907 Alpha virt. eigenvalues -- 0.17995 0.18778 0.19658 0.19734 0.20403 Alpha virt. eigenvalues -- 0.20772 0.20893 0.21866 0.22420 0.23623 Alpha virt. eigenvalues -- 0.24519 0.24993 0.25625 0.25960 0.26422 Alpha virt. eigenvalues -- 0.26702 0.27106 0.27432 0.28563 0.29296 Alpha virt. eigenvalues -- 0.30321 0.30878 0.31492 0.31818 0.32102 Alpha virt. eigenvalues -- 0.32748 0.34664 0.36290 0.37068 0.38435 Alpha virt. eigenvalues -- 0.39734 0.41241 0.41977 0.43013 0.46380 Alpha virt. eigenvalues -- 0.47786 0.48263 0.48580 0.50091 0.50972 Alpha virt. eigenvalues -- 0.51574 0.52491 0.53066 0.53169 0.54942 Alpha virt. eigenvalues -- 0.55274 0.56490 0.57895 0.58566 0.59076 Alpha virt. eigenvalues -- 0.60554 0.60602 0.61169 0.61592 0.62800 Alpha virt. eigenvalues -- 0.63036 0.63678 0.66660 0.67203 0.68162 Alpha virt. eigenvalues -- 0.70063 0.70483 0.70612 0.72451 0.73524 Alpha virt. eigenvalues -- 0.74708 0.74773 0.77660 0.78510 0.79193 Alpha virt. eigenvalues -- 0.79497 0.80694 0.81373 0.83206 0.83319 Alpha virt. eigenvalues -- 0.83739 0.85998 0.87667 0.89192 0.90207 Alpha virt. eigenvalues -- 0.92688 0.93259 0.98177 0.99512 0.99780 Alpha virt. eigenvalues -- 0.99972 1.01231 1.04856 1.05621 1.08747 Alpha virt. eigenvalues -- 1.09998 1.10871 1.11483 1.13439 1.13495 Alpha virt. eigenvalues -- 1.14166 1.15629 1.17091 1.17393 1.20150 Alpha virt. eigenvalues -- 1.21850 1.22248 1.23423 1.26288 1.26824 Alpha virt. eigenvalues -- 1.29441 1.31836 1.32298 1.32660 1.34376 Alpha virt. eigenvalues -- 1.35283 1.36947 1.38502 1.41463 1.42230 Alpha virt. eigenvalues -- 1.42955 1.47317 1.48420 1.51551 1.52209 Alpha virt. eigenvalues -- 1.54740 1.55136 1.56903 1.60133 1.60366 Alpha virt. eigenvalues -- 1.61569 1.65051 1.67515 1.68299 1.68947 Alpha virt. eigenvalues -- 1.73061 1.79712 1.80798 1.84428 1.84681 Alpha virt. eigenvalues -- 1.86433 1.89540 1.90449 1.93137 1.98757 Alpha virt. eigenvalues -- 2.00258 2.00822 2.07286 2.08644 2.11937 Alpha virt. eigenvalues -- 2.14692 2.17995 2.19492 2.20600 2.24524 Alpha virt. eigenvalues -- 2.24738 2.28411 2.32263 2.33079 2.35728 Alpha virt. eigenvalues -- 2.37602 2.40899 2.48232 2.50576 2.55731 Alpha virt. eigenvalues -- 2.61533 2.62901 2.63400 2.64853 2.66741 Alpha virt. eigenvalues -- 2.67721 2.70369 2.71925 2.73069 2.75705 Alpha virt. eigenvalues -- 2.76603 2.77300 2.81217 2.81317 2.83240 Alpha virt. eigenvalues -- 2.84480 2.89310 2.91552 2.94909 3.00687 Alpha virt. eigenvalues -- 3.04748 3.07859 3.07918 3.10097 3.11246 Alpha virt. eigenvalues -- 3.12486 3.14461 3.16282 3.22427 3.23587 Alpha virt. eigenvalues -- 3.23625 3.26993 3.27554 3.28957 3.30017 Alpha virt. eigenvalues -- 3.33367 3.35501 3.38415 3.39951 3.40018 Alpha virt. eigenvalues -- 3.40647 3.43979 3.45135 3.48176 3.49652 Alpha virt. eigenvalues -- 3.50482 3.54434 3.56641 3.59015 3.59384 Alpha virt. eigenvalues -- 3.60927 3.61142 3.62386 3.65645 3.69557 Alpha virt. eigenvalues -- 3.70362 3.71983 3.76977 3.77354 3.77462 Alpha virt. eigenvalues -- 3.79900 3.86492 3.87751 3.88050 3.93836 Alpha virt. eigenvalues -- 3.95143 3.97454 4.00755 4.05314 4.09295 Alpha virt. eigenvalues -- 4.13780 4.16834 4.19681 4.24177 4.43759 Alpha virt. eigenvalues -- 4.56607 4.63240 4.78619 4.87317 4.97532 Alpha virt. eigenvalues -- 5.02186 5.04921 5.26438 5.35160 5.44533 Alpha virt. eigenvalues -- 5.60245 5.83298 5.98237 6.11968 6.75522 Alpha virt. eigenvalues -- 6.85468 6.91694 6.96594 6.97922 7.00175 Alpha virt. eigenvalues -- 7.05218 7.07335 7.10094 7.23975 7.26763 Alpha virt. eigenvalues -- 7.33658 7.43126 7.47007 7.51479 23.70156 Alpha virt. eigenvalues -- 23.95723 23.99163 24.01265 24.08052 24.14589 Alpha virt. eigenvalues -- 24.17853 24.20742 49.98013 50.02780 50.08137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901778 0.228597 0.144556 -0.295902 0.004927 -0.017724 2 O 0.228597 8.384337 0.226257 -0.140484 -0.042334 0.085538 3 C 0.144556 0.226257 8.007980 -2.415845 0.327598 -0.466519 4 C -0.295902 -0.140484 -2.415845 8.630872 -0.665932 0.567904 5 C 0.004927 -0.042334 0.327598 -0.665932 9.021064 -1.859626 6 C -0.017724 0.085538 -0.466519 0.567904 -1.859626 7.014316 7 C 0.002593 0.002666 0.021402 -0.533144 0.348532 0.202044 8 C -0.032858 -0.032380 -1.038662 0.602821 -0.966750 0.819950 9 C -0.023760 -0.069440 0.293243 -0.541911 -0.080433 -0.513831 10 O -0.002758 -0.000397 -0.023558 -0.028523 -0.011732 -0.019828 11 H 0.000423 0.002337 -0.030263 -0.057501 -0.023962 0.002928 12 H 0.000018 0.000057 -0.001562 0.031062 -0.005245 0.023889 13 H 0.000002 -0.000005 0.000504 0.000664 0.011518 -0.055695 14 H 0.000109 0.000058 0.008968 0.029700 -0.066226 0.427329 15 H 0.003372 0.005708 0.026697 -0.104684 0.461382 -0.066822 16 O -0.022003 -0.087221 0.492125 -0.074880 -0.005840 0.023024 17 H 0.397461 -0.050541 0.001664 0.015644 -0.000968 0.001032 18 H 0.418635 -0.032970 -0.012268 0.012505 0.000718 -0.001166 19 H 0.418635 -0.032970 -0.012268 0.012505 0.000718 -0.001166 7 8 9 10 11 12 1 C 0.002593 -0.032858 -0.023760 -0.002758 0.000423 0.000018 2 O 0.002666 -0.032380 -0.069440 -0.000397 0.002337 0.000057 3 C 0.021402 -1.038662 0.293243 -0.023558 -0.030263 -0.001562 4 C -0.533144 0.602821 -0.541911 -0.028523 -0.057501 0.031062 5 C 0.348532 -0.966750 -0.080433 -0.011732 -0.023962 -0.005245 6 C 0.202044 0.819950 -0.513831 -0.019828 0.002928 0.023889 7 C 5.299792 0.229132 0.238766 -0.023071 0.001820 -0.087342 8 C 0.229132 8.333520 -2.147620 -0.397548 0.119430 0.508675 9 C 0.238766 -2.147620 8.872408 0.545249 -0.033283 -0.124354 10 O -0.023071 -0.397548 0.545249 8.217041 0.265984 0.001368 11 H 0.001820 0.119430 -0.033283 0.265984 0.328904 0.000431 12 H -0.087342 0.508675 -0.124354 0.001368 0.000431 0.558698 13 H 0.424914 -0.064951 0.018833 -0.000600 0.000030 -0.006270 14 H -0.073420 0.026683 -0.013049 0.000212 -0.000005 -0.000358 15 H 0.031655 -0.017282 0.000356 -0.000305 0.000005 0.000087 16 O -0.002763 -0.018770 -0.102186 -0.002015 0.060834 -0.000001 17 H -0.000043 0.000424 0.001927 -0.000025 0.000031 0.000000 18 H 0.000107 -0.000412 -0.003201 0.000141 -0.000233 0.000000 19 H 0.000107 -0.000412 -0.003201 0.000141 -0.000233 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000109 0.003372 -0.022003 0.397461 0.418635 2 O -0.000005 0.000058 0.005708 -0.087221 -0.050541 -0.032970 3 C 0.000504 0.008968 0.026697 0.492125 0.001664 -0.012268 4 C 0.000664 0.029700 -0.104684 -0.074880 0.015644 0.012505 5 C 0.011518 -0.066226 0.461382 -0.005840 -0.000968 0.000718 6 C -0.055695 0.427329 -0.066822 0.023024 0.001032 -0.001166 7 C 0.424914 -0.073420 0.031655 -0.002763 -0.000043 0.000107 8 C -0.064951 0.026683 -0.017282 -0.018770 0.000424 -0.000412 9 C 0.018833 -0.013049 0.000356 -0.102186 0.001927 -0.003201 10 O -0.000600 0.000212 -0.000305 -0.002015 -0.000025 0.000141 11 H 0.000030 -0.000005 0.000005 0.060834 0.000031 -0.000233 12 H -0.006270 -0.000358 0.000087 -0.000001 0.000000 0.000000 13 H 0.585879 -0.005140 -0.000434 -0.000003 -0.000000 0.000000 14 H -0.005140 0.585255 -0.005546 -0.000006 -0.000000 0.000000 15 H -0.000434 -0.005546 0.553585 -0.000394 0.000097 -0.000048 16 O -0.000003 -0.000006 -0.000394 8.314535 0.002597 -0.005297 17 H -0.000000 -0.000000 0.000097 0.002597 0.547560 -0.028045 18 H 0.000000 0.000000 -0.000048 -0.005297 -0.028045 0.536414 19 H 0.000000 0.000000 -0.000048 -0.005297 -0.028045 -0.033423 19 1 C 0.418635 2 O -0.032970 3 C -0.012268 4 C 0.012505 5 C 0.000718 6 C -0.001166 7 C 0.000107 8 C -0.000412 9 C -0.003201 10 O 0.000141 11 H -0.000233 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000048 16 O -0.005297 17 H -0.028045 18 H -0.033423 19 H 0.536414 Mulliken charges: 1 1 C -0.126103 2 O -0.446812 3 C 0.449951 4 C 0.955128 5 C -0.447409 6 C -0.165579 7 C -0.083748 8 C 0.077010 9 C -0.314513 10 O -0.519776 11 H 0.362321 12 H 0.100849 13 H 0.090754 14 H 0.085436 15 H 0.112618 16 O -0.566439 17 H 0.139230 18 H 0.148541 19 H 0.148541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310209 2 O -0.446812 3 C 0.449951 4 C 0.955128 5 C -0.334791 6 C -0.080144 7 C 0.007006 8 C 0.177859 9 C -0.314513 10 O -0.157455 16 O -0.566439 Electronic spatial extent (au): = 1810.7586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4757 Y= -0.8955 Z= 0.0000 Tot= 2.6327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9813 YY= -58.5797 ZZ= -66.2007 XY= -7.7260 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2725 YY= 2.6742 ZZ= -4.9468 XY= -7.7260 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6282 YYY= 0.9446 ZZZ= 0.0000 XYY= -10.0548 XXY= 11.2378 XXZ= 0.0000 XZZ= -4.3310 YZZ= 14.5072 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.2332 YYYY= -1197.3452 ZZZZ= -77.5529 XXXY= 176.0542 XXXZ= -0.0000 YYYX= 210.7902 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -320.2914 XXZZ= -195.7100 YYZZ= -236.5507 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 85.8504 N-N= 5.944608238188D+02 E-N=-2.440854132331D+03 KE= 5.334888390605D+02 Symmetry A' KE= 5.119623092031D+02 Symmetry A" KE= 2.152652985747D+01 B after Tr= -0.003711 -0.000000 0.030777 Rot= 1.000000 -0.000000 -0.000270 -0.000000 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 O,9,B9,4,A8,5,D7,0 H,10,B10,9,A9,4,D8,0 H,8,B11,9,A10,4,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 O,3,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.43959733 B2=1.34033073 B3=1.46799819 B4=1.40397259 B5=1.38059906 B6=1.39908988 B7=1.38193199 B8=1.41417968 B9=1.3429889 B10=0.98467307 B11=1.08252015 B12=1.08387354 B13=1.08230456 B14=1.08146076 B15=1.22650101 B16=1.08663965 B17=1.08930807 B18=1.08930807 A1=115.99425702 A2=114.27452146 A3=121.95360161 A4=121.0014484 A5=119.30805148 A6=120.91907841 A7=119.17649139 A8=122.77632201 A9=107.36224725 A10=118.21175129 A11=119.79690358 A12=120.39962533 A13=120.42681907 A14=123.90521668 A15=105.26381677 A16=110.37260519 A17=110.37260519 D1=180. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. D14=180. D15=-60.48115578 D16=60.48115578 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\02-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O3 met hyl salicylate 2\\0,1\C,0.0904213388,0.,0.2195140561\O,0.1068997563,0. ,1.6590170681\C,1.3182851761,0.,2.2326300357\C,1.2910285827,0.,3.70037 51677\C,0.0861996244,0.,4.4211568318\C,0.0835073986,0.,5.8017532656\C, 1.3021766371,0.,6.4889925124\C,2.5030304057,0.,5.8051166158\C,2.516560 3977,0.,4.4060492626\O,3.7100721659,0.,3.7902986195\H,3.5403102667,0., 2.8203697793\H,3.4519609298,0.,6.3260587717\H,1.3093106799,0.,7.572842 5691\H,-0.852085499,0.,6.3458571924\H,-0.8452490037,0.,3.8716472112\O, 2.3487613781,0.,1.5674807934\H,-0.9610917354,0.,-0.0545406579\H,0.5891 882677,0.8886159233,-0.1654344571\H,0.5891882677,-0.8886159233,-0.1654 344571\\Version=ES64L-G16RevC.01\State=1-A'\HF=-535.5301596\RMSD=6.339 e-09\RMSF=5.081e-05\Dipole=-1.0246622,0.,-0.1512701\Quadrupole=-3.0370 021,-3.6778134,6.7148155,0.,3.0401296,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 48 minutes 46.8 seconds. Elapsed time: 0 days 0 hours 49 minutes 45.6 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 14:22:17 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.chk" -------------------------- C8H8O3 methyl salicylate 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0904213388,0.,0.2195140561 O,0,0.1068997563,0.,1.6590170681 C,0,1.3182851761,0.,2.2326300357 C,0,1.2910285827,0.,3.7003751677 C,0,0.0861996244,0.,4.4211568318 C,0,0.0835073986,0.,5.8017532656 C,0,1.3021766371,0.,6.4889925124 C,0,2.5030304057,0.,5.8051166158 C,0,2.5165603977,0.,4.4060492626 O,0,3.7100721659,0.,3.7902986195 H,0,3.5403102667,0.,2.8203697793 H,0,3.4519609298,0.,6.3260587717 H,0,1.3093106799,0.,7.5728425691 H,0,-0.852085499,0.,6.3458571924 H,0,-0.8452490037,0.,3.8716472112 O,0,2.3487613781,0.,1.5674807934 H,0,-0.9610917354,0.,-0.0545406579 H,0,0.5891882677,0.8886159233,-0.1654344571 H,0,0.5891882677,-0.8886159233,-0.1654344571 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3403 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.468 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.2265 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.404 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4142 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3806 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3991 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3991 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.343 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9847 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.2638 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.3726 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.3726 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.729 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.729 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.3255 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9943 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 114.2745 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.8203 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 123.9052 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 121.9536 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 118.8699 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 119.1765 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.0014 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 118.5717 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 120.4268 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.3081 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 120.2923 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 120.3996 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9191 calculate D2E/DX2 analytically ! ! A21 A(6,7,13) 119.7969 calculate D2E/DX2 analytically ! ! A22 A(8,7,13) 119.284 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.2152 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 121.573 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 118.2118 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.3797 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 122.7763 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 117.844 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 107.3622 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -60.4812 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.4812 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(16,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,14) 180.0 calculate D2E/DX2 analytically ! ! D20 D(15,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(15,5,6,14) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,13) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,6,7,13) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,12) 180.0 calculate D2E/DX2 analytically ! ! D28 D(13,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,7,8,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090421 0.000000 0.219514 2 8 0 0.106900 0.000000 1.659017 3 6 0 1.318285 -0.000000 2.232630 4 6 0 1.291029 0.000000 3.700375 5 6 0 0.086200 0.000000 4.421157 6 6 0 0.083507 0.000000 5.801753 7 6 0 1.302177 0.000000 6.488993 8 6 0 2.503030 -0.000000 5.805117 9 6 0 2.516560 -0.000000 4.406049 10 8 0 3.710072 -0.000000 3.790299 11 1 0 3.540310 -0.000000 2.820370 12 1 0 3.451961 -0.000000 6.326059 13 1 0 1.309311 0.000000 7.572843 14 1 0 -0.852085 0.000000 6.345857 15 1 0 -0.845249 0.000000 3.871647 16 8 0 2.348761 -0.000000 1.567481 17 1 0 -0.961092 0.000000 -0.054541 18 1 0 0.589188 0.888616 -0.165434 19 1 0 0.589188 -0.888616 -0.165434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439597 0.000000 3 C 2.358026 1.340331 0.000000 4 C 3.682099 2.359937 1.467998 0.000000 5 C 4.201645 2.762217 2.511510 1.403973 0.000000 6 C 5.582243 4.142802 3.776681 2.423612 1.380599 7 C 6.385508 4.975676 4.256393 2.788640 2.398863 8 C 6.084377 4.788693 3.763812 2.428762 2.785034 9 C 4.838722 3.654128 2.481857 1.414180 2.430408 10 O 5.084523 4.186313 2.854291 2.420714 3.678374 11 H 4.320438 3.624507 2.298442 2.415301 3.807020 12 H 6.970641 5.742013 4.616138 3.400565 3.867428 13 H 7.453666 6.034826 5.340220 3.872511 3.380699 14 H 6.198419 4.783944 4.650715 3.404631 2.141226 15 H 3.770087 2.408800 2.714269 2.143132 1.081461 16 O 2.630041 2.243730 1.226501 2.380764 3.641793 17 H 1.086640 2.019130 3.229041 4.378520 4.596595 18 H 1.089308 2.085872 2.659311 4.028238 4.698878 19 H 1.089308 2.085872 2.659311 4.028238 4.698878 6 7 8 9 10 6 C 0.000000 7 C 1.399090 0.000000 8 C 2.419525 1.381932 0.000000 9 C 2.804949 2.411095 1.399133 0.000000 10 O 4.147038 3.616754 2.348711 1.342989 0.000000 11 H 4.564880 4.297445 3.159852 1.887444 0.984673 12 H 3.409014 2.155950 1.082520 2.135746 2.548863 13 H 2.153915 1.083874 2.133031 3.389105 4.480100 14 H 1.082305 2.159012 3.398412 3.887239 5.229165 15 H 2.141938 3.385548 3.866430 3.404019 4.556047 16 O 4.802129 5.031562 4.240443 2.843524 2.606547 17 H 5.948728 6.923887 6.807035 5.656052 6.050005 18 H 6.054146 6.751251 6.332449 5.040125 5.116383 19 H 6.054146 6.751251 6.332449 5.040125 5.116383 11 12 13 14 15 11 H 0.000000 12 H 3.506802 0.000000 13 H 5.250082 2.478996 0.000000 14 H 5.632247 4.304092 2.485383 0.000000 15 H 4.509802 4.948752 4.282636 2.474219 0.000000 16 O 1.729023 4.884784 6.094656 5.751374 3.938386 17 H 5.341136 7.758033 7.958122 6.401326 3.927896 18 H 4.291129 7.150146 7.822349 6.727840 4.375532 19 H 4.291129 7.150146 7.822349 6.727840 4.375532 16 17 18 19 16 O 0.000000 17 H 3.685930 0.000000 18 H 2.624639 1.790336 0.000000 19 H 2.624639 1.790336 1.777232 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.706631 2.285028 -0.000000 2 8 0 -2.010030 1.025192 -0.000000 3 6 0 -0.671470 1.094061 -0.000000 4 6 0 0.000000 -0.211369 -0.000000 5 6 0 -0.719454 -1.416991 -0.000000 6 6 0 -0.067647 -2.634037 -0.000000 7 6 0 1.331168 -2.661778 -0.000000 8 6 0 2.064609 -1.490539 0.000000 9 6 0 1.413593 -0.252092 0.000000 10 8 0 2.172849 0.855676 0.000000 11 1 0 1.563766 1.629368 0.000000 12 1 0 3.147091 -1.499649 0.000000 13 1 0 1.851019 -3.612849 -0.000000 14 1 0 -0.633725 -3.556501 -0.000000 15 1 0 -1.800078 -1.374441 -0.000000 16 8 0 -0.079192 2.168077 0.000000 17 1 0 -3.762464 2.028118 -0.000000 18 1 0 -2.449814 2.860353 0.888616 19 1 0 -2.449814 2.860353 -0.888616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1788161 0.8316321 0.6041855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.4608238188 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.51D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199125/Gau-1599314.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') 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) = -535.530159612 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23906374D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 2.14D-14 1.75D-09 XBig12= 1.66D+02 8.13D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 4.17D+01 1.35D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 4.47D-01 9.43D-02. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 2.25D-03 4.48D-03. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 6.27D-06 2.29D-04. 52 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 8.30D-09 1.12D-05. 22 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 9.95D-12 6.97D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 1.21D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 57 vectors. Isotropic polarizability for W= 0.000000 107.66 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18646 -19.15028 -19.13136 -10.32075 -10.25380 Alpha occ. eigenvalues -- -10.23695 -10.19694 -10.19176 -10.19162 -10.17932 Alpha occ. eigenvalues -- -10.17885 -1.12893 -1.07194 -1.03521 -0.87111 Alpha occ. eigenvalues -- -0.79154 -0.75596 -0.73708 -0.65641 -0.61799 Alpha occ. eigenvalues -- -0.60021 -0.55514 -0.53205 -0.50413 -0.50292 Alpha occ. eigenvalues -- -0.49222 -0.47121 -0.45011 -0.43641 -0.43460 Alpha occ. eigenvalues -- -0.40433 -0.40232 -0.39070 -0.37724 -0.35965 Alpha occ. eigenvalues -- -0.35221 -0.32765 -0.30144 -0.27437 -0.23939 Alpha virt. eigenvalues -- -0.06345 -0.01333 -0.00111 0.00767 0.02323 Alpha virt. eigenvalues -- 0.02513 0.03213 0.03807 0.04072 0.04948 Alpha virt. eigenvalues -- 0.05733 0.06095 0.06271 0.07602 0.08846 Alpha virt. eigenvalues -- 0.09425 0.10127 0.10711 0.11970 0.12573 Alpha virt. eigenvalues -- 0.13364 0.13670 0.13958 0.14715 0.14956 Alpha virt. eigenvalues -- 0.15605 0.16214 0.16671 0.16718 0.17907 Alpha virt. eigenvalues -- 0.17995 0.18778 0.19658 0.19734 0.20403 Alpha virt. eigenvalues -- 0.20772 0.20893 0.21866 0.22420 0.23623 Alpha virt. eigenvalues -- 0.24519 0.24993 0.25625 0.25960 0.26422 Alpha virt. eigenvalues -- 0.26702 0.27106 0.27432 0.28563 0.29296 Alpha virt. eigenvalues -- 0.30321 0.30878 0.31492 0.31818 0.32102 Alpha virt. eigenvalues -- 0.32748 0.34664 0.36290 0.37068 0.38435 Alpha virt. eigenvalues -- 0.39734 0.41241 0.41977 0.43013 0.46380 Alpha virt. eigenvalues -- 0.47786 0.48263 0.48580 0.50091 0.50972 Alpha virt. eigenvalues -- 0.51574 0.52491 0.53066 0.53169 0.54942 Alpha virt. eigenvalues -- 0.55274 0.56490 0.57895 0.58566 0.59076 Alpha virt. eigenvalues -- 0.60554 0.60602 0.61169 0.61592 0.62800 Alpha virt. eigenvalues -- 0.63036 0.63678 0.66660 0.67203 0.68162 Alpha virt. eigenvalues -- 0.70063 0.70483 0.70612 0.72451 0.73524 Alpha virt. eigenvalues -- 0.74708 0.74773 0.77660 0.78510 0.79193 Alpha virt. eigenvalues -- 0.79497 0.80694 0.81373 0.83206 0.83319 Alpha virt. eigenvalues -- 0.83739 0.85998 0.87667 0.89192 0.90207 Alpha virt. eigenvalues -- 0.92688 0.93259 0.98177 0.99512 0.99780 Alpha virt. eigenvalues -- 0.99972 1.01231 1.04856 1.05621 1.08747 Alpha virt. eigenvalues -- 1.09998 1.10871 1.11483 1.13439 1.13495 Alpha virt. eigenvalues -- 1.14166 1.15629 1.17091 1.17393 1.20150 Alpha virt. eigenvalues -- 1.21850 1.22248 1.23423 1.26288 1.26824 Alpha virt. eigenvalues -- 1.29441 1.31836 1.32298 1.32660 1.34376 Alpha virt. eigenvalues -- 1.35283 1.36947 1.38502 1.41463 1.42230 Alpha virt. eigenvalues -- 1.42955 1.47317 1.48420 1.51551 1.52209 Alpha virt. eigenvalues -- 1.54740 1.55136 1.56903 1.60133 1.60366 Alpha virt. eigenvalues -- 1.61569 1.65051 1.67515 1.68299 1.68947 Alpha virt. eigenvalues -- 1.73061 1.79712 1.80798 1.84428 1.84681 Alpha virt. eigenvalues -- 1.86433 1.89540 1.90449 1.93137 1.98757 Alpha virt. eigenvalues -- 2.00258 2.00822 2.07286 2.08644 2.11937 Alpha virt. eigenvalues -- 2.14692 2.17995 2.19492 2.20600 2.24524 Alpha virt. eigenvalues -- 2.24738 2.28411 2.32263 2.33079 2.35728 Alpha virt. eigenvalues -- 2.37602 2.40899 2.48232 2.50576 2.55731 Alpha virt. eigenvalues -- 2.61533 2.62901 2.63400 2.64853 2.66741 Alpha virt. eigenvalues -- 2.67721 2.70369 2.71925 2.73069 2.75705 Alpha virt. eigenvalues -- 2.76603 2.77300 2.81217 2.81317 2.83240 Alpha virt. eigenvalues -- 2.84480 2.89310 2.91552 2.94909 3.00687 Alpha virt. eigenvalues -- 3.04748 3.07859 3.07918 3.10097 3.11246 Alpha virt. eigenvalues -- 3.12486 3.14461 3.16282 3.22427 3.23587 Alpha virt. eigenvalues -- 3.23625 3.26993 3.27554 3.28957 3.30017 Alpha virt. eigenvalues -- 3.33367 3.35501 3.38415 3.39951 3.40018 Alpha virt. eigenvalues -- 3.40647 3.43979 3.45135 3.48176 3.49652 Alpha virt. eigenvalues -- 3.50482 3.54434 3.56641 3.59015 3.59384 Alpha virt. eigenvalues -- 3.60927 3.61142 3.62386 3.65645 3.69557 Alpha virt. eigenvalues -- 3.70362 3.71983 3.76977 3.77354 3.77462 Alpha virt. eigenvalues -- 3.79900 3.86492 3.87751 3.88050 3.93836 Alpha virt. eigenvalues -- 3.95143 3.97454 4.00755 4.05314 4.09295 Alpha virt. eigenvalues -- 4.13780 4.16834 4.19681 4.24177 4.43759 Alpha virt. eigenvalues -- 4.56607 4.63240 4.78619 4.87317 4.97532 Alpha virt. eigenvalues -- 5.02186 5.04921 5.26438 5.35160 5.44533 Alpha virt. eigenvalues -- 5.60245 5.83298 5.98237 6.11968 6.75522 Alpha virt. eigenvalues -- 6.85468 6.91694 6.96594 6.97922 7.00175 Alpha virt. eigenvalues -- 7.05218 7.07335 7.10094 7.23975 7.26763 Alpha virt. eigenvalues -- 7.33658 7.43126 7.47007 7.51479 23.70156 Alpha virt. eigenvalues -- 23.95723 23.99163 24.01265 24.08052 24.14589 Alpha virt. eigenvalues -- 24.17853 24.20742 49.98013 50.02780 50.08137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901778 0.228597 0.144556 -0.295902 0.004927 -0.017724 2 O 0.228597 8.384337 0.226257 -0.140484 -0.042334 0.085538 3 C 0.144556 0.226257 8.007981 -2.415846 0.327598 -0.466519 4 C -0.295902 -0.140484 -2.415846 8.630873 -0.665932 0.567904 5 C 0.004927 -0.042334 0.327598 -0.665932 9.021063 -1.859626 6 C -0.017724 0.085538 -0.466519 0.567904 -1.859626 7.014315 7 C 0.002593 0.002666 0.021402 -0.533144 0.348532 0.202045 8 C -0.032858 -0.032380 -1.038662 0.602821 -0.966749 0.819950 9 C -0.023760 -0.069440 0.293243 -0.541911 -0.080433 -0.513831 10 O -0.002758 -0.000397 -0.023558 -0.028523 -0.011732 -0.019828 11 H 0.000423 0.002337 -0.030262 -0.057501 -0.023962 0.002928 12 H 0.000018 0.000057 -0.001562 0.031062 -0.005245 0.023889 13 H 0.000002 -0.000005 0.000504 0.000664 0.011518 -0.055695 14 H 0.000109 0.000058 0.008968 0.029700 -0.066226 0.427329 15 H 0.003372 0.005708 0.026697 -0.104684 0.461382 -0.066822 16 O -0.022003 -0.087221 0.492125 -0.074880 -0.005840 0.023024 17 H 0.397461 -0.050541 0.001664 0.015644 -0.000968 0.001032 18 H 0.418635 -0.032970 -0.012268 0.012505 0.000718 -0.001166 19 H 0.418635 -0.032970 -0.012268 0.012505 0.000718 -0.001166 7 8 9 10 11 12 1 C 0.002593 -0.032858 -0.023760 -0.002758 0.000423 0.000018 2 O 0.002666 -0.032380 -0.069440 -0.000397 0.002337 0.000057 3 C 0.021402 -1.038662 0.293243 -0.023558 -0.030262 -0.001562 4 C -0.533144 0.602821 -0.541911 -0.028523 -0.057501 0.031062 5 C 0.348532 -0.966749 -0.080433 -0.011732 -0.023962 -0.005245 6 C 0.202045 0.819950 -0.513831 -0.019828 0.002928 0.023889 7 C 5.299792 0.229132 0.238765 -0.023071 0.001820 -0.087342 8 C 0.229132 8.333519 -2.147619 -0.397548 0.119430 0.508675 9 C 0.238765 -2.147619 8.872408 0.545249 -0.033283 -0.124354 10 O -0.023071 -0.397548 0.545249 8.217041 0.265984 0.001368 11 H 0.001820 0.119430 -0.033283 0.265984 0.328904 0.000431 12 H -0.087342 0.508675 -0.124354 0.001368 0.000431 0.558698 13 H 0.424914 -0.064951 0.018833 -0.000600 0.000030 -0.006270 14 H -0.073420 0.026683 -0.013049 0.000212 -0.000005 -0.000358 15 H 0.031655 -0.017282 0.000356 -0.000305 0.000005 0.000087 16 O -0.002763 -0.018770 -0.102186 -0.002015 0.060834 -0.000001 17 H -0.000043 0.000424 0.001927 -0.000025 0.000031 0.000000 18 H 0.000107 -0.000412 -0.003201 0.000141 -0.000233 0.000000 19 H 0.000107 -0.000412 -0.003201 0.000141 -0.000233 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000109 0.003372 -0.022003 0.397461 0.418635 2 O -0.000005 0.000058 0.005708 -0.087221 -0.050541 -0.032970 3 C 0.000504 0.008968 0.026697 0.492125 0.001664 -0.012268 4 C 0.000664 0.029700 -0.104684 -0.074880 0.015644 0.012505 5 C 0.011518 -0.066226 0.461382 -0.005840 -0.000968 0.000718 6 C -0.055695 0.427329 -0.066822 0.023024 0.001032 -0.001166 7 C 0.424914 -0.073420 0.031655 -0.002763 -0.000043 0.000107 8 C -0.064951 0.026683 -0.017282 -0.018770 0.000424 -0.000412 9 C 0.018833 -0.013049 0.000356 -0.102186 0.001927 -0.003201 10 O -0.000600 0.000212 -0.000305 -0.002015 -0.000025 0.000141 11 H 0.000030 -0.000005 0.000005 0.060834 0.000031 -0.000233 12 H -0.006270 -0.000358 0.000087 -0.000001 0.000000 0.000000 13 H 0.585879 -0.005140 -0.000434 -0.000003 -0.000000 0.000000 14 H -0.005140 0.585256 -0.005546 -0.000006 -0.000000 0.000000 15 H -0.000434 -0.005546 0.553585 -0.000394 0.000097 -0.000048 16 O -0.000003 -0.000006 -0.000394 8.314534 0.002597 -0.005297 17 H -0.000000 -0.000000 0.000097 0.002597 0.547560 -0.028045 18 H 0.000000 0.000000 -0.000048 -0.005297 -0.028045 0.536414 19 H 0.000000 0.000000 -0.000048 -0.005297 -0.028045 -0.033423 19 1 C 0.418635 2 O -0.032970 3 C -0.012268 4 C 0.012505 5 C 0.000718 6 C -0.001166 7 C 0.000107 8 C -0.000412 9 C -0.003201 10 O 0.000141 11 H -0.000233 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000048 16 O -0.005297 17 H -0.028045 18 H -0.033423 19 H 0.536414 Mulliken charges: 1 1 C -0.126103 2 O -0.446812 3 C 0.449951 4 C 0.955128 5 C -0.447409 6 C -0.165579 7 C -0.083748 8 C 0.077011 9 C -0.314513 10 O -0.519777 11 H 0.362321 12 H 0.100848 13 H 0.090754 14 H 0.085435 15 H 0.112618 16 O -0.566439 17 H 0.139230 18 H 0.148541 19 H 0.148541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310209 2 O -0.446812 3 C 0.449951 4 C 0.955128 5 C -0.334791 6 C -0.080143 7 C 0.007006 8 C 0.177859 9 C -0.314513 10 O -0.157455 16 O -0.566439 APT charges: 1 1 C 0.507814 2 O -0.906473 3 C 1.386695 4 C -0.440223 5 C 0.121129 6 C -0.238933 7 C 0.135580 8 C -0.163957 9 C 0.590006 10 O -0.750326 11 H 0.410734 12 H 0.054978 13 H 0.037715 14 H 0.035873 15 H 0.068115 16 O -0.820133 17 H 0.004593 18 H -0.016594 19 H -0.016594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479219 2 O -0.906473 3 C 1.386695 4 C -0.440223 5 C 0.189244 6 C -0.203060 7 C 0.173296 8 C -0.108979 9 C 0.590006 10 O -0.339591 16 O -0.820133 Electronic spatial extent (au): = 1810.7586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4757 Y= -0.8955 Z= 0.0000 Tot= 2.6327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9814 YY= -58.5796 ZZ= -66.2007 XY= -7.7260 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2725 YY= 2.6742 ZZ= -4.9468 XY= -7.7260 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6283 YYY= 0.9446 ZZZ= 0.0000 XYY= -10.0548 XXY= 11.2378 XXZ= 0.0000 XZZ= -4.3310 YZZ= 14.5072 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.2333 YYYY= -1197.3453 ZZZZ= -77.5529 XXXY= 176.0542 XXXZ= -0.0000 YYYX= 210.7902 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -320.2914 XXZZ= -195.7100 YYZZ= -236.5507 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 85.8504 N-N= 5.944608238188D+02 E-N=-2.440854130995D+03 KE= 5.334888388008D+02 Symmetry A' KE= 5.119623087261D+02 Symmetry A" KE= 2.152653007474D+01 Exact polarizability: 124.450 -14.745 136.539 -0.000 0.000 62.004 Approx polarizability: 194.927 -2.440 211.274 -0.000 0.000 96.221 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 --- -4.4065 -2.5741 -1.7322 -0.0007 -0.0003 0.0008 Low frequencies --- 74.4993 109.5474 144.4783 Diagonal vibrational polarizability: 21.3937457 13.3870958 18.1050025 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 -- 74.4993 109.5474 144.4783 Red. masses -- 4.5249 2.3951 1.4119 Frc consts -- 0.0148 0.0169 0.0174 IR Inten -- 0.7534 1.7052 0.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.24 -0.00 -0.00 -0.16 -0.00 -0.00 0.01 2 8 -0.00 -0.00 -0.12 0.00 0.00 0.16 0.00 -0.00 -0.07 3 6 -0.00 -0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.00 4 6 -0.00 -0.00 0.11 0.00 0.00 0.10 0.00 0.00 -0.04 5 6 -0.00 -0.00 0.18 -0.00 0.00 0.07 -0.00 0.00 -0.04 6 6 0.00 -0.00 0.10 -0.00 0.00 -0.04 -0.00 0.00 0.01 7 6 0.00 0.00 -0.09 -0.00 -0.00 -0.12 -0.00 -0.00 0.05 8 6 0.00 0.00 -0.17 -0.00 -0.00 -0.06 -0.00 -0.00 0.02 9 6 -0.00 0.00 -0.04 0.00 -0.00 0.05 0.00 -0.00 -0.03 10 8 -0.00 0.00 -0.10 0.00 -0.00 0.09 0.00 -0.00 -0.05 11 1 -0.00 0.00 0.07 0.00 -0.00 0.04 0.00 -0.00 0.00 12 1 0.00 0.00 -0.32 -0.00 -0.00 -0.12 -0.00 -0.00 0.05 13 1 0.00 0.00 -0.18 -0.00 -0.00 -0.23 -0.00 -0.00 0.10 14 1 0.00 -0.00 0.18 -0.00 0.00 -0.08 -0.00 0.00 0.02 15 1 -0.00 -0.00 0.31 -0.00 0.00 0.11 -0.00 0.00 -0.06 16 8 -0.00 -0.00 0.30 0.00 0.00 -0.10 0.00 0.00 0.12 17 1 0.00 0.00 -0.54 -0.00 -0.00 0.20 -0.00 -0.00 0.58 18 1 -0.25 -0.05 -0.13 0.22 0.36 -0.45 0.45 0.21 -0.26 19 1 0.25 0.05 -0.13 -0.22 -0.36 -0.45 -0.45 -0.21 -0.26 4 5 6 A" A' A" Frequencies -- 172.6547 176.6764 258.5429 Red. masses -- 4.2152 3.8489 5.3464 Frc consts -- 0.0740 0.0708 0.2106 IR Inten -- 1.8605 1.3788 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.19 0.25 0.00 -0.00 0.00 0.05 2 8 -0.00 0.00 0.26 -0.08 0.08 -0.00 -0.00 0.00 -0.16 3 6 -0.00 -0.00 0.11 -0.07 -0.08 -0.00 -0.00 0.00 0.04 4 6 -0.00 -0.00 -0.05 -0.08 -0.09 0.00 -0.00 -0.00 0.31 5 6 0.00 -0.00 -0.17 0.01 -0.14 0.00 0.00 -0.00 0.14 6 6 0.00 -0.00 -0.12 0.11 -0.09 0.00 0.00 -0.00 -0.23 7 6 0.00 0.00 0.13 0.12 0.01 -0.00 0.00 -0.00 -0.11 8 6 0.00 0.00 0.16 0.03 0.06 -0.00 0.00 0.00 0.24 9 6 -0.00 0.00 -0.04 -0.07 0.01 0.00 -0.00 -0.00 0.19 10 8 -0.00 0.00 -0.21 -0.15 0.05 0.00 -0.00 -0.00 -0.24 11 1 -0.00 0.00 -0.18 -0.22 0.01 0.00 -0.00 -0.00 -0.21 12 1 0.00 0.00 0.29 0.03 0.15 -0.00 0.00 0.00 0.28 13 1 0.00 0.00 0.27 0.19 0.05 -0.00 0.00 0.00 -0.32 14 1 0.00 -0.00 -0.23 0.19 -0.14 0.00 0.00 -0.00 -0.55 15 1 0.00 -0.00 -0.27 0.00 -0.23 0.00 0.00 -0.00 0.15 16 8 -0.00 -0.00 0.11 -0.01 -0.11 -0.00 0.00 -0.00 -0.06 17 1 0.00 0.00 -0.43 0.14 0.48 0.00 -0.00 0.00 0.15 18 1 -0.27 0.15 -0.17 0.33 0.19 -0.00 0.10 -0.11 0.09 19 1 0.27 -0.15 -0.17 0.33 0.19 0.00 -0.10 0.11 0.09 7 8 9 A' A' A" Frequencies -- 334.6788 354.0461 441.2714 Red. masses -- 5.3804 5.4010 3.4492 Frc consts -- 0.3551 0.3989 0.3957 IR Inten -- 2.1486 23.2061 0.3321 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.17 0.00 -0.18 -0.08 -0.00 -0.00 0.00 0.01 2 8 0.13 -0.21 -0.00 0.17 0.14 0.00 -0.00 -0.00 -0.05 3 6 0.09 -0.11 -0.00 0.14 0.05 0.00 -0.00 -0.00 0.10 4 6 0.04 -0.02 0.00 -0.08 -0.06 -0.00 -0.00 -0.00 0.28 5 6 -0.09 0.08 0.00 -0.06 -0.09 -0.00 -0.00 0.00 -0.19 6 6 -0.14 0.08 -0.00 0.02 -0.05 0.00 -0.00 0.00 0.00 7 6 -0.14 0.11 -0.00 0.04 0.02 0.00 -0.00 0.00 0.18 8 6 -0.04 0.06 0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.22 9 6 0.01 0.08 0.00 -0.10 -0.01 -0.00 0.00 0.00 0.08 10 8 -0.17 0.19 -0.00 -0.25 0.06 0.00 0.00 0.00 -0.02 11 1 -0.31 0.09 0.00 -0.36 -0.00 -0.00 0.00 0.00 -0.02 12 1 -0.04 -0.04 0.00 -0.01 0.11 -0.00 -0.00 0.00 -0.54 13 1 -0.17 0.10 -0.00 0.07 0.04 0.00 -0.00 0.00 0.35 14 1 -0.13 0.07 -0.00 0.08 -0.09 0.00 -0.00 0.00 -0.11 15 1 -0.09 0.18 0.00 -0.06 -0.15 -0.00 -0.00 0.00 -0.59 16 8 0.01 -0.06 0.00 0.33 -0.03 -0.00 0.00 -0.00 -0.05 17 1 0.26 -0.01 0.00 -0.10 -0.42 -0.00 -0.00 0.00 0.03 18 1 0.39 -0.20 -0.01 -0.39 -0.00 0.01 0.03 -0.04 0.03 19 1 0.39 -0.20 0.01 -0.39 -0.00 -0.01 -0.03 0.04 0.03 10 11 12 A' A' A" Frequencies -- 445.7104 522.3693 539.0703 Red. masses -- 9.8577 4.7499 3.1798 Frc consts -- 1.1538 0.7636 0.5444 IR Inten -- 3.7436 10.4222 8.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.00 -0.13 0.12 -0.00 -0.00 0.00 -0.00 2 8 0.16 -0.00 -0.00 -0.08 0.07 0.00 0.00 0.00 0.03 3 6 0.10 0.22 0.00 -0.03 -0.08 0.00 0.00 -0.00 -0.07 4 6 0.03 0.03 0.00 0.19 -0.03 -0.00 0.00 -0.00 -0.04 5 6 0.08 -0.03 -0.00 0.12 0.08 0.00 0.00 -0.00 -0.16 6 6 0.09 -0.06 -0.00 -0.07 -0.01 0.00 -0.00 -0.00 0.23 7 6 0.09 -0.22 0.00 -0.09 -0.13 0.00 -0.00 -0.00 -0.16 8 6 0.07 -0.20 -0.00 0.12 -0.18 -0.00 0.00 -0.00 0.07 9 6 -0.04 -0.19 0.00 0.24 -0.03 -0.00 0.00 0.00 0.26 10 8 -0.32 -0.04 -0.00 -0.11 0.23 0.00 0.00 0.00 -0.08 11 1 -0.40 -0.11 0.00 -0.45 -0.00 -0.00 -0.00 0.00 -0.12 12 1 0.07 -0.13 -0.00 0.12 -0.44 0.00 0.00 -0.00 -0.29 13 1 0.04 -0.25 0.00 -0.19 -0.19 0.00 -0.00 -0.00 -0.64 14 1 -0.00 -0.01 -0.00 -0.20 0.07 0.00 -0.00 -0.00 0.30 15 1 0.08 -0.12 -0.00 0.12 0.25 0.00 0.00 0.00 -0.46 16 8 -0.27 0.46 0.00 -0.01 -0.10 -0.00 0.00 -0.00 0.03 17 1 0.14 -0.06 0.00 -0.11 0.06 -0.00 -0.00 -0.00 -0.01 18 1 0.13 -0.03 -0.01 -0.15 0.12 0.01 -0.01 0.02 -0.01 19 1 0.13 -0.03 0.01 -0.15 0.12 -0.01 0.01 -0.02 -0.01 13 14 15 A' A' A" Frequencies -- 570.1638 681.7539 711.8472 Red. masses -- 7.3500 6.3848 3.8228 Frc consts -- 1.4078 1.7485 1.1413 IR Inten -- 3.7127 12.4386 13.4360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.04 -0.06 -0.00 0.00 0.00 -0.00 2 8 -0.08 -0.04 -0.00 -0.10 -0.10 0.00 -0.00 0.00 -0.07 3 6 -0.04 -0.05 -0.00 -0.08 0.05 0.00 -0.00 0.00 0.28 4 6 -0.03 0.04 0.00 -0.00 0.24 0.00 -0.00 -0.00 0.12 5 6 -0.12 0.24 -0.00 0.33 0.18 -0.00 -0.00 -0.00 -0.16 6 6 0.10 0.40 0.00 0.11 0.06 0.00 -0.00 -0.00 0.14 7 6 0.12 0.13 0.00 0.06 -0.25 -0.00 0.00 0.00 -0.18 8 6 0.29 -0.05 -0.00 -0.29 -0.03 0.00 0.00 -0.00 0.10 9 6 -0.02 -0.22 0.00 -0.15 0.07 -0.00 0.00 -0.00 -0.24 10 8 -0.17 -0.25 -0.00 -0.09 -0.03 0.00 0.00 0.00 0.03 11 1 -0.20 -0.27 -0.00 -0.07 -0.01 -0.00 0.00 0.00 -0.02 12 1 0.29 0.10 -0.00 -0.29 0.18 0.00 0.00 -0.00 0.70 13 1 -0.20 -0.04 0.00 0.16 -0.19 -0.00 -0.00 0.00 0.02 14 1 0.14 0.38 0.00 -0.25 0.29 0.00 0.00 -0.00 0.49 15 1 -0.11 0.17 -0.00 0.33 0.09 -0.00 -0.00 -0.00 -0.12 16 8 0.04 -0.11 -0.00 0.16 -0.09 -0.00 -0.00 0.00 -0.08 17 1 -0.04 0.09 -0.00 -0.01 0.15 0.00 0.00 0.00 0.03 18 1 0.02 -0.01 -0.00 0.15 -0.10 -0.01 0.03 -0.05 0.02 19 1 0.02 -0.01 0.00 0.15 -0.10 0.01 -0.03 0.05 0.02 16 17 18 A" A" A" Frequencies -- 766.0691 778.4050 817.9628 Red. masses -- 1.4068 1.2575 2.4650 Frc consts -- 0.4864 0.4489 0.9717 IR Inten -- 88.5981 42.0402 21.7581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.05 3 6 -0.00 0.00 0.01 0.00 0.00 -0.11 -0.00 0.00 0.27 4 6 -0.00 0.00 -0.02 0.00 -0.00 0.07 -0.00 0.00 -0.18 5 6 -0.00 -0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 6 6 -0.00 -0.00 -0.09 -0.00 -0.00 0.03 0.00 -0.00 -0.01 7 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.02 0.00 -0.00 0.07 8 6 0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.03 9 6 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 0.06 10 8 0.00 0.00 -0.04 -0.00 -0.00 -0.04 0.00 0.00 -0.04 11 1 -0.00 0.00 0.16 -0.00 -0.00 0.95 -0.00 0.00 0.71 12 1 0.00 -0.00 0.17 -0.00 0.00 0.21 0.00 -0.00 -0.45 13 1 -0.00 -0.00 0.45 -0.00 0.00 0.05 -0.00 -0.00 -0.30 14 1 0.00 -0.00 0.71 -0.00 0.00 -0.07 0.00 -0.00 -0.20 15 1 -0.00 -0.00 0.44 0.00 0.00 -0.18 -0.00 -0.00 0.16 16 8 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.09 17 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 18 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.02 -0.04 0.01 19 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.02 0.04 0.01 19 20 21 A' A' A" Frequencies -- 820.5556 863.1424 879.1719 Red. masses -- 5.4394 5.8374 1.6560 Frc consts -- 2.1578 2.5623 0.7541 IR Inten -- 0.7448 16.7484 3.1633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.00 -0.07 0.06 -0.00 0.00 0.00 -0.00 2 8 -0.22 -0.16 0.00 -0.15 -0.15 -0.00 -0.00 0.00 -0.01 3 6 -0.04 0.20 -0.00 0.04 0.09 0.00 -0.00 0.00 0.07 4 6 -0.13 0.04 0.00 0.15 0.01 0.00 0.00 0.00 -0.09 5 6 -0.21 -0.07 -0.00 0.21 -0.05 -0.00 0.00 -0.00 0.08 6 6 0.01 -0.01 0.00 -0.12 -0.21 -0.00 -0.00 -0.00 0.06 7 6 0.06 -0.12 -0.00 -0.14 0.29 0.00 -0.00 0.00 -0.04 8 6 0.14 -0.11 -0.00 0.05 0.11 0.00 0.00 0.00 -0.14 9 6 0.05 0.00 -0.00 0.06 -0.05 -0.00 0.00 -0.00 0.12 10 8 0.07 0.15 0.00 -0.13 -0.18 0.00 -0.00 -0.00 -0.02 11 1 0.00 0.10 -0.00 -0.10 -0.16 -0.00 -0.00 -0.00 -0.10 12 1 0.15 -0.17 0.00 0.04 -0.07 -0.00 0.00 0.00 0.73 13 1 -0.09 -0.20 0.00 0.08 0.41 -0.00 0.00 0.00 0.29 14 1 0.09 -0.07 0.00 -0.02 -0.27 0.00 -0.00 -0.00 -0.43 15 1 -0.23 -0.27 -0.00 0.23 0.23 0.00 0.00 0.00 -0.37 16 8 0.23 0.13 0.00 0.12 0.11 0.00 -0.00 0.00 -0.02 17 1 -0.12 0.44 0.00 -0.15 0.39 0.00 -0.00 0.00 0.01 18 1 0.28 -0.15 -0.02 0.13 -0.02 -0.01 0.01 -0.01 0.00 19 1 0.28 -0.15 0.02 0.13 -0.02 0.01 -0.01 0.01 0.00 22 23 24 A" A' A" Frequencies -- 969.6716 982.7215 990.9421 Red. masses -- 1.3662 7.5770 1.3092 Frc consts -- 0.7569 4.3113 0.7575 IR Inten -- 0.8617 8.0578 0.1237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.24 -0.39 -0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.09 0.35 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.03 -0.26 0.11 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.03 -0.11 0.13 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.13 0.13 -0.00 -0.00 0.00 0.00 -0.04 6 6 0.00 0.00 0.07 -0.07 -0.14 -0.00 -0.00 -0.00 0.08 7 6 0.00 -0.00 0.06 -0.07 0.09 0.00 -0.00 0.00 -0.12 8 6 -0.00 -0.00 -0.06 0.19 -0.02 -0.00 0.00 -0.00 0.07 9 6 -0.00 0.00 0.02 0.05 -0.01 -0.00 0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.01 -0.08 -0.08 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.33 0.19 -0.23 0.00 0.00 -0.00 -0.40 13 1 -0.00 -0.00 -0.34 -0.10 0.07 -0.00 -0.00 0.00 0.72 14 1 -0.00 0.00 -0.39 -0.08 -0.14 0.00 -0.00 -0.00 -0.47 15 1 -0.00 -0.00 0.77 0.12 -0.01 0.00 0.00 -0.00 0.27 16 8 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.22 -0.32 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.01 -0.00 0.10 -0.25 -0.03 -0.00 0.00 -0.00 19 1 0.00 -0.01 -0.00 0.10 -0.25 0.03 0.00 -0.00 -0.00 25 26 27 A' A' A' Frequencies -- 1052.8619 1113.6244 1158.3978 Red. masses -- 2.2073 3.3411 1.6787 Frc consts -- 1.4416 2.4413 1.3272 IR Inten -- 10.2763 63.9345 25.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.02 0.14 -0.00 -0.02 -0.06 0.00 2 8 0.01 -0.01 0.00 0.14 -0.13 0.00 -0.05 0.05 -0.00 3 6 0.01 -0.01 -0.00 -0.08 0.02 -0.00 0.07 -0.02 0.00 4 6 0.02 0.04 0.00 -0.17 0.13 -0.00 0.03 -0.13 0.00 5 6 -0.06 0.07 -0.00 0.14 -0.05 0.00 0.08 -0.05 -0.00 6 6 -0.17 -0.12 -0.00 -0.06 -0.03 0.00 -0.00 0.06 0.00 7 6 0.13 -0.12 -0.00 -0.07 0.03 0.00 -0.06 -0.03 -0.00 8 6 0.12 0.07 0.00 0.20 -0.03 0.00 0.03 0.05 -0.00 9 6 -0.04 0.02 -0.00 -0.10 0.04 0.00 -0.04 -0.01 0.00 10 8 -0.01 -0.02 -0.00 0.02 0.02 -0.00 0.01 0.02 0.00 11 1 0.07 0.03 0.00 0.13 0.10 0.00 0.11 0.08 0.00 12 1 0.14 0.60 -0.00 0.21 -0.06 -0.00 0.04 0.57 0.00 13 1 0.30 -0.04 0.00 -0.44 -0.17 0.00 -0.54 -0.29 -0.00 14 1 -0.40 0.00 0.00 -0.32 0.13 -0.00 -0.22 0.20 0.00 15 1 -0.05 0.50 0.00 0.13 -0.51 0.00 0.09 -0.13 -0.00 16 8 -0.01 -0.02 -0.00 -0.00 -0.04 -0.00 0.00 0.03 -0.00 17 1 0.00 -0.01 -0.00 0.08 -0.24 0.00 -0.09 0.23 -0.00 18 1 -0.01 0.01 0.00 -0.12 0.10 0.05 0.11 -0.05 -0.04 19 1 -0.01 0.01 -0.00 -0.12 0.10 -0.05 0.11 -0.05 0.04 28 29 30 A" A' A' Frequencies -- 1172.2100 1184.7037 1214.2164 Red. masses -- 1.2745 1.1956 1.5808 Frc consts -- 1.0318 0.9887 1.3731 IR Inten -- 0.9424 62.7801 47.3489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.14 0.01 0.02 0.00 -0.14 -0.04 -0.00 2 8 0.00 -0.00 -0.06 0.02 -0.02 -0.00 0.12 0.03 0.00 3 6 -0.00 -0.00 0.01 -0.04 0.02 0.00 -0.02 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.04 0.02 -0.00 5 6 -0.00 0.00 -0.00 -0.01 0.05 -0.00 0.01 0.02 -0.00 6 6 -0.00 -0.00 0.00 0.05 -0.05 0.00 0.00 -0.02 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.00 0.01 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.02 0.00 9 6 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 0.01 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.03 -0.02 0.00 0.04 0.03 -0.00 12 1 0.00 -0.00 0.00 0.00 0.31 0.00 0.02 -0.19 -0.00 13 1 0.00 0.00 -0.00 -0.43 -0.23 -0.00 0.04 0.02 0.00 14 1 -0.00 -0.00 0.00 0.59 -0.39 0.00 0.09 -0.07 -0.00 15 1 -0.00 -0.00 -0.01 -0.00 0.37 -0.00 0.01 0.15 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.04 0.00 17 1 -0.00 0.00 -0.30 0.04 -0.09 -0.00 -0.29 0.60 0.00 18 1 -0.26 0.59 -0.17 -0.03 0.01 0.02 0.43 -0.14 -0.11 19 1 0.26 -0.59 -0.17 -0.03 0.01 -0.02 0.43 -0.14 0.11 31 32 33 A' A' A' Frequencies -- 1245.3804 1278.7938 1333.6030 Red. masses -- 1.8102 2.8652 3.2287 Frc consts -- 1.6541 2.7606 3.3832 IR Inten -- 256.7467 151.7770 233.4700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 -0.02 -0.03 -0.00 0.01 -0.04 0.00 2 8 0.07 -0.02 0.00 -0.02 0.03 0.00 -0.07 0.02 0.00 3 6 -0.12 0.04 -0.00 0.08 -0.07 -0.00 0.21 -0.06 0.00 4 6 -0.01 0.00 0.00 0.13 0.22 -0.00 -0.04 0.15 -0.00 5 6 -0.02 0.03 -0.00 -0.10 -0.06 0.00 0.05 0.06 0.00 6 6 0.01 -0.01 -0.00 -0.06 -0.01 0.00 -0.05 -0.03 0.00 7 6 -0.05 -0.01 -0.00 0.03 -0.04 0.00 -0.05 0.07 0.00 8 6 -0.06 0.06 0.00 -0.00 0.00 -0.00 0.01 -0.13 0.00 9 6 0.15 -0.11 -0.00 0.10 0.18 -0.00 -0.11 -0.21 -0.00 10 8 0.04 0.01 0.00 -0.07 -0.11 -0.00 0.06 0.12 -0.00 11 1 -0.47 -0.34 -0.00 -0.02 -0.03 -0.00 -0.01 0.05 -0.00 12 1 -0.05 0.54 -0.00 0.01 0.17 -0.00 0.01 0.43 -0.00 13 1 0.16 0.11 0.00 -0.28 -0.22 -0.00 0.38 0.31 0.00 14 1 -0.16 0.09 -0.00 0.23 -0.19 0.00 0.29 -0.24 0.00 15 1 -0.05 -0.45 0.00 -0.13 -0.74 0.00 0.03 -0.36 0.00 16 8 0.01 -0.00 0.00 -0.03 -0.03 0.00 -0.04 -0.04 -0.00 17 1 -0.02 0.00 0.00 -0.07 0.16 0.00 -0.06 0.21 -0.00 18 1 0.10 -0.05 -0.00 0.02 0.02 -0.04 -0.12 0.10 -0.04 19 1 0.10 -0.05 0.00 0.02 0.02 0.04 -0.12 0.10 0.04 34 35 36 A' A' A' Frequencies -- 1357.9345 1424.3438 1474.7458 Red. masses -- 6.1393 1.5513 1.3028 Frc consts -- 6.6700 1.8542 1.6694 IR Inten -- 85.9824 109.0086 55.6389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.00 -0.00 0.01 -0.00 0.06 -0.07 0.00 2 8 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.03 0.00 3 6 -0.25 0.12 -0.00 -0.05 0.06 -0.00 -0.06 0.07 0.00 4 6 0.33 -0.01 0.00 0.06 -0.07 0.00 0.04 -0.01 -0.00 5 6 0.01 -0.22 -0.00 -0.01 0.10 -0.00 -0.02 -0.01 0.00 6 6 -0.19 0.17 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 7 6 0.14 0.13 -0.00 -0.09 -0.07 -0.00 0.01 0.01 0.00 8 6 -0.05 -0.26 -0.00 0.03 0.03 -0.00 -0.01 0.01 0.00 9 6 -0.20 -0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.02 -0.00 10 8 0.02 0.06 0.00 -0.07 -0.00 0.00 -0.01 0.00 -0.00 11 1 0.08 0.10 0.00 0.65 0.46 0.00 0.06 0.04 -0.00 12 1 -0.04 0.48 -0.00 0.04 0.06 -0.00 -0.01 -0.03 -0.00 13 1 0.09 0.11 -0.00 0.29 0.14 -0.00 -0.06 -0.03 0.00 14 1 0.28 -0.10 -0.00 0.16 -0.10 -0.00 -0.07 0.04 0.00 15 1 0.02 0.02 -0.00 -0.03 -0.39 -0.00 -0.02 0.01 -0.00 16 8 0.04 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.04 -0.00 17 1 0.07 -0.27 0.00 0.02 -0.09 0.00 -0.12 0.65 -0.00 18 1 0.17 -0.14 0.04 0.05 -0.04 0.01 -0.43 0.26 -0.06 19 1 0.17 -0.14 -0.04 0.05 -0.04 -0.01 -0.43 0.26 0.06 37 38 39 A" A' A' Frequencies -- 1484.3080 1490.9044 1496.3883 Red. masses -- 1.0454 2.6060 1.0524 Frc consts -- 1.3570 3.4129 1.3885 IR Inten -- 9.8174 36.1371 8.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.01 -0.03 -0.00 -0.03 -0.05 0.00 2 8 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.00 3 6 -0.00 0.00 -0.00 -0.03 -0.06 -0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.15 -0.08 0.00 0.01 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.09 -0.04 -0.00 -0.01 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.08 0.14 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 -0.09 -0.07 0.00 0.00 0.01 0.00 8 6 -0.00 0.00 -0.00 0.05 -0.10 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 0.09 0.18 -0.00 -0.00 -0.01 -0.00 10 8 -0.00 0.00 -0.00 -0.01 -0.05 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.12 -0.08 0.00 0.02 0.02 -0.00 12 1 -0.00 -0.00 0.00 0.07 0.38 0.00 -0.01 -0.01 -0.00 13 1 -0.00 -0.00 -0.00 0.50 0.25 0.00 -0.03 -0.01 0.00 14 1 -0.00 0.00 0.00 0.44 -0.16 0.00 -0.04 0.02 0.00 15 1 -0.00 0.00 0.00 0.12 0.15 0.00 -0.01 0.01 -0.00 16 8 -0.00 -0.00 0.00 0.02 0.06 -0.00 0.01 0.00 0.00 17 1 -0.00 0.00 0.73 -0.04 0.18 0.00 0.04 -0.27 -0.00 18 1 -0.48 0.06 0.07 -0.11 0.15 -0.08 0.22 0.50 -0.40 19 1 0.48 -0.06 0.07 -0.11 0.15 0.08 0.22 0.50 0.40 40 41 42 A' A' A' Frequencies -- 1522.9049 1618.6510 1649.4241 Red. masses -- 2.1894 3.9778 5.9476 Frc consts -- 2.9917 6.1405 9.5336 IR Inten -- 74.0350 49.4716 56.6582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 2 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 3 6 0.02 0.01 0.00 -0.02 -0.05 -0.00 -0.10 -0.18 0.00 4 6 -0.03 0.11 -0.00 -0.18 -0.07 0.00 0.09 -0.14 -0.00 5 6 -0.07 -0.12 -0.00 0.07 0.12 -0.00 -0.08 0.30 0.00 6 6 0.17 -0.03 -0.00 -0.14 -0.04 0.00 0.18 -0.22 0.00 7 6 -0.09 0.07 -0.00 0.27 0.16 0.00 -0.04 0.13 0.00 8 6 -0.02 -0.13 -0.00 -0.16 -0.12 -0.00 0.05 -0.26 -0.00 9 6 0.10 0.02 0.00 0.21 -0.05 0.00 -0.18 0.22 0.00 10 8 -0.05 -0.01 0.00 -0.06 0.01 -0.00 0.05 -0.02 -0.00 11 1 0.34 0.26 0.00 0.48 0.39 0.00 -0.33 -0.21 -0.00 12 1 -0.01 0.45 -0.00 -0.17 0.16 0.00 0.06 0.27 -0.00 13 1 0.05 0.16 -0.00 -0.44 -0.22 0.00 -0.12 0.10 -0.00 14 1 -0.39 0.32 -0.00 -0.02 -0.14 0.00 -0.33 0.08 0.00 15 1 -0.06 0.46 -0.00 0.06 -0.18 -0.00 -0.12 -0.40 -0.00 16 8 -0.01 -0.03 0.00 0.02 0.03 -0.00 0.06 0.13 -0.00 17 1 0.00 -0.04 -0.00 -0.01 0.03 0.00 -0.02 0.10 0.00 18 1 0.03 -0.05 0.03 -0.02 -0.00 0.01 -0.06 0.03 -0.02 19 1 0.03 -0.05 -0.03 -0.02 -0.00 -0.01 -0.06 0.03 0.02 43 44 45 A' A' A" Frequencies -- 1703.4109 3054.6823 3127.7215 Red. masses -- 7.0158 1.0291 1.1074 Frc consts -- 11.9940 5.6576 6.3829 IR Inten -- 333.3054 33.8766 14.2123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.04 -0.00 -0.00 -0.00 -0.10 2 8 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.24 0.48 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.06 -0.18 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.02 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 0.21 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.42 -0.41 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.01 0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.06 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.02 -0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.15 -0.27 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.06 -0.22 -0.00 -0.44 -0.11 -0.00 0.00 0.00 -0.02 18 1 0.12 -0.03 0.01 0.15 0.32 0.52 0.18 0.37 0.57 19 1 0.12 -0.03 -0.01 0.15 0.32 -0.52 -0.18 -0.37 0.57 46 47 48 A' A' A' Frequencies -- 3156.6735 3167.5697 3186.2109 Red. masses -- 1.1069 1.0872 1.0899 Frc consts -- 6.4984 6.4272 6.5193 IR Inten -- 11.6913 5.0201 8.3523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.04 -0.06 -0.00 7 6 0.00 -0.00 0.00 0.04 -0.07 -0.00 0.01 -0.02 -0.00 8 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.03 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 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.27 -0.01 -0.00 0.37 -0.01 0.00 13 1 -0.00 0.00 0.00 -0.42 0.77 0.00 -0.13 0.24 0.00 14 1 -0.00 -0.00 0.00 -0.20 -0.32 -0.00 0.43 0.69 -0.00 15 1 0.00 -0.00 0.00 0.09 -0.00 -0.00 -0.35 0.01 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.86 0.22 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.06 0.15 0.27 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.06 0.15 -0.27 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3194.3859 3206.1633 3422.4752 Red. masses -- 1.0939 1.0938 1.0672 Frc consts -- 6.5764 6.6248 7.3649 IR Inten -- 5.1533 4.1164 359.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.02 0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 7 6 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 6 -0.08 -0.00 0.00 0.01 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 -0.01 0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.05 -0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.55 0.83 0.00 12 1 0.88 -0.01 -0.00 -0.10 0.00 -0.00 0.00 -0.00 0.00 13 1 0.18 -0.33 0.00 -0.05 0.09 0.00 -0.00 0.00 0.00 14 1 -0.10 -0.15 0.00 0.20 0.33 0.00 -0.00 -0.00 -0.00 15 1 0.22 -0.01 -0.00 0.90 -0.04 -0.00 0.00 0.00 -0.00 16 8 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 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 828.312769 2170.119638 2987.064748 X -0.635320 0.772249 0.000000 Y 0.772249 0.635320 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) 0.10457 0.03991 0.02900 Rotational constants (GHZ): 2.17882 0.83163 0.60419 Zero-point vibrational energy 388180.1 (Joules/Mol) 92.77727 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.19 157.61 207.87 248.41 254.20 (Kelvin) 371.99 481.53 509.39 634.89 641.28 751.57 775.60 820.34 980.89 1024.19 1102.20 1119.95 1176.87 1180.60 1241.87 1264.93 1395.14 1413.92 1425.74 1514.83 1602.26 1666.68 1686.55 1704.52 1746.99 1791.82 1839.90 1918.76 1953.76 2049.31 2121.83 2135.59 2145.08 2152.97 2191.12 2328.88 2373.15 2450.83 4395.01 4500.09 4541.75 4557.43 4584.25 4596.01 4612.95 4924.18 Zero-point correction= 0.147850 (Hartree/Particle) Thermal correction to Energy= 0.157368 Thermal correction to Enthalpy= 0.158312 Thermal correction to Gibbs Free Energy= 0.112786 Sum of electronic and zero-point Energies= -535.382310 Sum of electronic and thermal Energies= -535.372792 Sum of electronic and thermal Enthalpies= -535.371847 Sum of electronic and thermal Free Energies= -535.417373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.750 35.900 95.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.064 Vibrational 96.972 29.938 24.787 Vibration 1 0.599 1.966 4.031 Vibration 2 0.606 1.942 3.277 Vibration 3 0.616 1.909 2.744 Vibration 4 0.626 1.876 2.406 Vibration 5 0.628 1.871 2.363 Vibration 6 0.667 1.748 1.672 Vibration 7 0.716 1.606 1.237 Vibration 8 0.730 1.567 1.148 Vibration 9 0.801 1.380 0.823 Vibration 10 0.805 1.370 0.809 Vibration 11 0.877 1.200 0.604 Vibration 12 0.894 1.164 0.567 Vibration 13 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.132406D-51 -51.878091 -119.453719 Total V=0 0.134314D+17 16.128121 37.136371 Vib (Bot) 0.216611D-65 -65.664320 -151.197685 Vib (Bot) 1 0.276664D+01 0.441953 1.017634 Vib (Bot) 2 0.186979D+01 0.271794 0.625829 Vib (Bot) 3 0.140565D+01 0.147878 0.340501 Vib (Bot) 4 0.116620D+01 0.066773 0.153751 Vib (Bot) 5 0.113812D+01 0.056188 0.129377 Vib (Bot) 6 0.751791D+00 -0.123903 -0.285296 Vib (Bot) 7 0.556670D+00 -0.254402 -0.585782 Vib (Bot) 8 0.519743D+00 -0.284212 -0.654421 Vib (Bot) 9 0.391360D+00 -0.407424 -0.938128 Vib (Bot) 10 0.386086D+00 -0.413316 -0.951695 Vib (Bot) 11 0.308331D+00 -0.510983 -1.176581 Vib (Bot) 12 0.294162D+00 -0.531414 -1.223625 Vib (Bot) 13 0.269888D+00 -0.568817 -1.309749 Vib (V=0) 0.219731D+03 2.341892 5.392405 Vib (V=0) 1 0.331146D+01 0.520019 1.197389 Vib (V=0) 2 0.243549D+01 0.386587 0.890149 Vib (V=0) 3 0.199193D+01 0.299274 0.689105 Vib (V=0) 4 0.176887D+01 0.247695 0.570339 Vib (V=0) 5 0.174311D+01 0.241324 0.555669 Vib (V=0) 6 0.140288D+01 0.147020 0.338527 Vib (V=0) 7 0.124825D+01 0.096302 0.221745 Vib (V=0) 8 0.122120D+01 0.086788 0.199836 Vib (V=0) 9 0.113495D+01 0.054977 0.126589 Vib (V=0) 10 0.113171D+01 0.053737 0.123733 Vib (V=0) 11 0.108742D+01 0.036399 0.083812 Vib (V=0) 12 0.108011D+01 0.033469 0.077066 Vib (V=0) 13 0.106819D+01 0.028648 0.065965 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.829482D+06 5.918807 13.628557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008653 -0.000000000 -0.000100223 2 8 -0.000058484 -0.000000000 -0.000062201 3 6 0.000008902 -0.000000000 0.000162352 4 6 0.000161163 -0.000000000 -0.000012513 5 6 -0.000117278 0.000000000 -0.000002696 6 6 -0.000000496 -0.000000000 0.000021865 7 6 -0.000008342 -0.000000000 0.000009399 8 6 0.000060090 0.000000000 -0.000035046 9 6 0.000090869 0.000000000 -0.000009045 10 8 -0.000060638 -0.000000000 0.000052885 11 1 -0.000086532 -0.000000000 0.000066215 12 1 -0.000011688 -0.000000000 0.000022141 13 1 -0.000017644 -0.000000000 0.000008643 14 1 0.000003058 0.000000000 0.000034385 15 1 0.000025100 -0.000000000 0.000014009 16 8 0.000037936 -0.000000000 -0.000161489 17 1 -0.000004425 -0.000000000 -0.000019291 18 1 -0.000006470 -0.000006701 0.000005305 19 1 -0.000006470 0.000006701 0.000005305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162352 RMS 0.000050795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185147 RMS 0.000054181 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 --- 0.00252 0.00752 0.01247 0.01600 0.01743 Eigenvalues --- 0.01941 0.01951 0.02053 0.02359 0.02727 Eigenvalues --- 0.02875 0.03098 0.05527 0.07522 0.08258 Eigenvalues --- 0.08450 0.10801 0.11336 0.12280 0.12371 Eigenvalues --- 0.12661 0.18256 0.18435 0.18678 0.19083 Eigenvalues --- 0.19494 0.20529 0.21750 0.23275 0.24428 Eigenvalues --- 0.25228 0.29192 0.30973 0.33837 0.34217 Eigenvalues --- 0.34693 0.35394 0.35796 0.35954 0.36021 Eigenvalues --- 0.36829 0.38236 0.41250 0.42459 0.43830 Eigenvalues --- 0.46355 0.46738 0.49686 0.53689 0.72318 Eigenvalues --- 0.78201 Angle between quadratic step and forces= 27.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036924 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.07D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72044 0.00011 0.00000 0.00033 0.00033 2.72078 R2 2.05345 0.00001 0.00000 0.00002 0.00002 2.05347 R3 2.05849 -0.00001 0.00000 -0.00004 -0.00004 2.05845 R4 2.05849 -0.00001 0.00000 -0.00004 -0.00004 2.05845 R5 2.53286 0.00015 0.00000 0.00032 0.00032 2.53318 R6 2.77411 0.00017 0.00000 0.00022 0.00022 2.77434 R7 2.31775 0.00012 0.00000 0.00017 0.00017 2.31792 R8 2.65312 0.00012 0.00000 0.00029 0.00029 2.65341 R9 2.67241 0.00003 0.00000 0.00007 0.00007 2.67248 R10 2.60895 0.00006 0.00000 0.00009 0.00009 2.60904 R11 2.04366 -0.00003 0.00000 -0.00008 -0.00008 2.04358 R12 2.64390 -0.00001 0.00000 0.00000 0.00000 2.64390 R13 2.04526 0.00001 0.00000 0.00004 0.00004 2.04530 R14 2.61147 0.00002 0.00000 0.00005 0.00005 2.61153 R15 2.04822 0.00001 0.00000 0.00002 0.00002 2.04825 R16 2.64398 0.00000 0.00000 -0.00001 -0.00001 2.64397 R17 2.04567 0.00000 0.00000 -0.00001 -0.00001 2.04566 R18 2.53788 -0.00019 0.00000 -0.00031 -0.00031 2.53757 R19 1.86076 -0.00005 0.00000 0.00000 0.00000 1.86076 A1 1.83720 0.00003 0.00000 0.00004 0.00004 1.83724 A2 1.92637 -0.00001 0.00000 -0.00007 -0.00007 1.92629 A3 1.92637 -0.00001 0.00000 -0.00007 -0.00007 1.92629 A4 1.93259 -0.00001 0.00000 0.00002 0.00002 1.93260 A5 1.93259 -0.00001 0.00000 0.00002 0.00002 1.93260 A6 1.90809 0.00000 0.00000 0.00008 0.00008 1.90817 A7 2.02448 0.00004 0.00000 0.00001 0.00001 2.02449 A8 1.99447 0.00008 0.00000 0.00031 0.00031 1.99478 A9 2.12616 -0.00018 0.00000 -0.00045 -0.00045 2.12571 A10 2.16255 0.00009 0.00000 0.00014 0.00014 2.16269 A11 2.12849 -0.00003 0.00000 -0.00014 -0.00014 2.12835 A12 2.07467 0.00010 0.00000 0.00021 0.00021 2.07488 A13 2.08002 -0.00006 0.00000 -0.00007 -0.00007 2.07995 A14 2.11187 -0.00000 0.00000 -0.00009 -0.00009 2.11179 A15 2.06947 0.00000 0.00000 0.00001 0.00001 2.06947 A16 2.10184 0.00000 0.00000 0.00008 0.00008 2.10193 A17 2.08232 0.00001 0.00000 0.00004 0.00004 2.08236 A18 2.09950 0.00003 0.00000 0.00024 0.00024 2.09974 A19 2.10137 -0.00004 0.00000 -0.00028 -0.00028 2.10109 A20 2.11044 0.00001 0.00000 0.00007 0.00007 2.11051 A21 2.09085 -0.00002 0.00000 -0.00019 -0.00019 2.09066 A22 2.08190 0.00001 0.00000 0.00012 0.00012 2.08201 A23 2.09815 -0.00001 0.00000 -0.00009 -0.00009 2.09806 A24 2.12185 -0.00002 0.00000 -0.00016 -0.00016 2.12169 A25 2.06318 0.00003 0.00000 0.00025 0.00025 2.06343 A26 2.08357 0.00006 0.00000 0.00013 0.00013 2.08370 A27 2.14285 -0.00007 0.00000 -0.00032 -0.00032 2.14253 A28 2.05677 0.00001 0.00000 0.00019 0.00019 2.05696 A29 1.87382 -0.00018 0.00000 -0.00054 -0.00054 1.87328 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05560 0.00000 0.00000 0.00000 0.00000 -1.05559 D3 1.05560 -0.00000 0.00000 -0.00000 -0.00000 1.05559 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.817743D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4398 -DE/DX = 0.0001 ! ! R2 R(1,17) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3405 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.4681 -DE/DX = 0.0002 ! ! R7 R(3,16) 1.2266 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4041 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4142 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3806 -DE/DX = 0.0001 ! ! R11 R(5,15) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.382 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3991 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0825 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3428 -DE/DX = -0.0002 ! ! R19 R(10,11) 0.9847 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.266 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.3683 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3683 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7299 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.7299 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.3299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9948 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.2924 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.7944 -DE/DX = -0.0002 ! ! A10 A(4,3,16) 123.9132 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 121.9457 -DE/DX = 0.0 ! ! A12 A(3,4,9) 118.8818 -DE/DX = 0.0001 ! ! A13 A(5,4,9) 119.1725 -DE/DX = -0.0001 ! ! A14 A(4,5,6) 120.9965 -DE/DX = 0.0 ! ! A15 A(4,5,15) 118.5721 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.4315 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3106 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.306 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.3834 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9234 -DE/DX = 0.0 ! ! A21 A(6,7,13) 119.786 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.2906 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.2099 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.5641 -DE/DX = 0.0 ! ! A25 A(9,8,12) 118.226 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.3871 -DE/DX = 0.0001 ! ! A27 A(4,9,10) 122.758 -DE/DX = -0.0001 ! ! A28 A(8,9,10) 117.8549 -DE/DX = 0.0 ! ! A29 A(9,10,11) 107.3311 -DE/DX = -0.0002 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.4811 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.4811 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D20 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,13) 180.0 -DE/DX = 0.0 ! ! D24 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(14,6,7,13) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) 180.0 -DE/DX = 0.0 ! ! D28 D(13,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(13,7,8,12) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D32 D(12,8,9,4) 180.0 -DE/DX = 0.0 ! ! D33 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103577D+01 0.263266D+01 0.878162D+01 x -0.102466D+01 -0.260444D+01 -0.868747D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.151268D+00 -0.384485D+00 -0.128250D+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 0.107664D+03 0.159542D+02 0.177514D+02 aniso 0.738426D+02 0.109424D+02 0.121750D+02 xx 0.114859D+03 0.170204D+02 0.189377D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.620040D+02 0.918805D+01 0.102231D+02 zx 0.307953D+01 0.456340D+00 0.507746D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.146129D+03 0.216541D+02 0.240935D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.38541902 -0.00000000 -0.22962166 8 -3.07197128 -0.00000000 -0.65770593 6 -3.80999860 -0.00000000 -3.08065565 6 -6.56141864 -0.00000000 -3.43477321 6 -8.24140689 -0.00000000 -1.38131156 6 -10.82312616 -0.00000000 -1.75729977 6 -11.77156359 -0.00000000 -4.22522526 6 -10.16166645 -0.00000000 -6.28144080 6 -7.54242541 -0.00000000 -5.92061574 8 -6.06191230 -0.00000000 -7.98190709 1 -4.29551600 -0.00000000 -7.39685928 1 -10.87366066 -0.00000000 -8.19920410 1 -13.79581411 -0.00000000 -4.53768636 1 -12.09851703 -0.00000000 -0.15840537 1 -7.47118211 -0.00000000 0.51165409 8 -2.28213161 -0.00000000 -4.82352458 1 -0.16328321 0.00000000 1.81177935 1 0.47187986 -1.67924072 -1.05580955 1 0.47187986 1.67924072 -1.05580955 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103577D+01 0.263266D+01 0.878162D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103577D+01 0.263266D+01 0.878162D+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 0.107664D+03 0.159542D+02 0.177514D+02 aniso 0.738426D+02 0.109424D+02 0.121750D+02 xx 0.144573D+03 0.214234D+02 0.238368D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.620040D+02 0.918805D+01 0.102231D+02 zx 0.746603D+01 0.110635D+01 0.123098D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.116416D+03 0.172511D+02 0.191944D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\02-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H8O3 methyl salicylate 2\\0,1\C,0.0904213388,0.,0.2195 140561\O,0.1068997563,0.,1.6590170681\C,1.3182851761,0.,2.2326300357\C ,1.2910285827,0.,3.7003751677\C,0.0861996244,0.,4.4211568318\C,0.08350 73986,0.,5.8017532656\C,1.3021766371,0.,6.4889925124\C,2.5030304057,0. ,5.8051166158\C,2.5165603977,0.,4.4060492626\O,3.7100721659,0.,3.79029 86195\H,3.5403102667,0.,2.8203697793\H,3.4519609298,0.,6.3260587717\H, 1.3093106799,0.,7.5728425691\H,-0.852085499,0.,6.3458571924\H,-0.84524 90037,0.,3.8716472112\O,2.3487613781,0.,1.5674807934\H,-0.9610917354,0 .,-0.0545406579\H,0.5891882677,0.8886159233,-0.1654344571\H,0.58918826 77,-0.8886159233,-0.1654344571\\Version=ES64L-G16RevC.01\State=1-A'\HF =-535.5301596\RMSD=3.191e-09\RMSF=5.080e-05\ZeroPoint=0.14785\Thermal= 0.157368\ETot=-535.3727916\HTot=-535.3718474\GTot=-535.4173732\Dipole= -1.0246644,0.,-0.1512679\DipoleDeriv=0.3129658,0.,0.1097797,0.,0.26985 23,0.,0.2345696,0.,0.9406247,-1.0154088,0.,-0.8449507,0.,-0.2620767,0. ,-0.485484,0.,-1.4419321,1.5695866,0.,0.5583939,0.,0.3057652,0.,0.1662 418,0.,2.2847334,-0.2875184,0.,0.1804954,0.,-0.0685029,0.,-0.18659,0., -0.9646484,0.0077097,0.,-0.3440605,0.,-0.0869366,0.,0.1058327,0.,0.442 6149,-0.1055404,0.,-0.2139033,0.,-0.1690169,0.,-0.2416457,0.,-0.442241 9,0.3563134,0.,0.1918146,0.,-0.0996861,0.,-0.0151061,0.,0.1501139,-0.1 277568,0.,0.0500597,0.,-0.1679352,0.,0.4862712,0.,-0.1961788,1.1050402 ,0.,-0.2352253,0.,0.1189254,0.,-0.7167022,0.,0.5460532,-1.2213666,0.,0 .321849,0.,-0.3256319,0.,0.4943786,0.,-0.7039785,0.3862623,0.,0.087788 5,0.,0.2823811,0.,0.0708827,0.,0.56356,-0.023432,0.,-0.0542395,0.,0.14 72659,0.,-0.0408999,0.,0.0410988,0.080634,0.,-0.0003838,0.,0.1261819,0 .,-0.0022677,0.,-0.0936696,-0.0525358,0.,0.0735228,0.,0.1460989,0.,0.0 602993,0.,0.0140553,-0.0022027,0.,-0.0489471,0.,0.1243104,0.,-0.049520 5,0.,0.0822359,-0.9939906,0.,0.1693775,0.,-0.3422218,0.,0.2367902,0.,- 1.124187,-0.0865737,0.,-0.0943523,0.,0.0908,0.,-0.0178703,0.,0.0095518 ,0.0489069,-0.0715472,0.0464907,-0.0424132,-0.0447864,0.059689,-0.0495 898,0.0010632,-0.0539028,0.0489069,0.0715472,0.0464907,0.0424132,-0.04 47864,-0.059689,-0.0495898,-0.0010632,-0.0539028\Polar=114.8591569,0., 62.0040039,3.0795325,0.,146.1293723\Quadrupole=-3.0370099,-3.6778137,6 .7148236,0.,3.0401248,0.\PG=CS [SG(C8H6O3),X(H2)]\NImag=0\\0.62207334, 0.,0.58535249,0.00351274,0.,0.42040497,-0.08478503,0.,-0.00092243,0.41 092424,0.,-0.06325532,0.,0.,0.07485448,0.02625074,0.,-0.18307824,0.079 41404,0.,0.44827416,-0.00545540,0.,-0.03884449,-0.21948132,0.,-0.06898 198,0.77868981,0.,0.00062490,0.,0.,-0.06588571,0.,0.,0.21338573,-0.047 56385,0.,-0.03847070,-0.04311571,0.,-0.15595361,-0.13095543,0.,0.70389 011,-0.00530456,0.,0.00123085,-0.00505455,0.,-0.04520285,-0.10457055,0 .,-0.00294011,0.67757810,0.,0.00510734,0.,0.,0.01056159,0.,0.,-0.07621 999,0.,0.,0.13120963,0.00020935,0.,0.00634515,-0.02402736,0.,-0.034920 28,-0.01181177,0.,-0.19381323,-0.01915761,0.,0.62979076,-0.00012703,0. ,0.00073947,-0.00691211,0.,-0.00336523,0.00967907,0.,0.02474988,-0.261 27446,0.,0.09461538,0.69287360,0.,-0.00042228,0.,0.,0.00105114,0.,0.,- 0.00326017,0.,0.,-0.05874641,0.,0.,0.13942292,0.00062737,0.,-0.0005591 7,0.00494993,0.,-0.00130656,0.02890483,0.,-0.03234122,0.05133757,0.,-0 .15712084,0.04765049,0.,0.70432816,0.00044110,0.,0.00078856,0.00006022 ,0.,-0.00181018,-0.00742083,0.,0.00769288,0.02489303,0.,0.02290051,-0. 12889098,0.,0.03279995,0.70670367,0.,0.00023437,0.,0.,-0.00078829,0.,0 .,0.00765379,0.,0.,0.00854326,0.,0.,-0.06253829,0.,0.,0.12369739,0.000 09801,0.,0.00096997,-0.00338407,0.,-0.00180428,0.00344099,0.,0.0162748 5,0.06571252,0.,-0.03873429,-0.02955175,0.,-0.34897799,-0.04765558,0., 0.68743736,-0.00006917,0.,-0.00053372,0.00126380,0.,0.00060797,-0.0016 7973,0.,-0.01049653,-0.05425705,0.,0.01048748,0.02985996,0.,-0.0779748 3,-0.26771261,0.,-0.04486120,0.66016027,0.,0.00000407,0.,0.,-0.0000494 4,0.,0.,-0.00107829,0.,0.,-0.00383829,0.,0.,0.00672538,0.,0.,-0.062111 78,0.,0.,0.13943911,0.00021650,0.,0.00022064,-0.00007875,0.,-0.0006737 5,-0.00009054,0.,0.00153107,-0.00402273,0.,-0.00192327,-0.03117797,0., -0.02981350,-0.10886296,0.,-0.17253988,-0.01379235,0.,0.73343750,-0.00 054260,0.,-0.00000306,0.00117090,0.,-0.00213331,-0.00658794,0.,-0.0001 7247,0.02771917,0.,-0.02623678,-0.01439766,0.,0.02630391,-0.05719411,0 .,-0.01939548,-0.30094415,0.,0.12586676,0.75512142,0.,-0.00027978,0.,0 .,-0.00094581,0.,0.,0.00546910,0.,0.,0.00929473,0.,0.,-0.00322142,0.,0 .,0.00800213,0.,0.,-0.05756074,0.,0.,0.12218728,-0.00003482,0.,0.00014 139,-0.00037196,0.,-0.00081013,-0.00210427,0.,-0.00546901,-0.05633906, 0.,-0.01553489,0.02437318,0.,-0.04863571,0.02196780,0.,0.06306584,0.06 362027,0.,-0.18707479,0.01135444,0.,0.66412473,0.00044467,0.,-0.001715 14,0.00137022,0.,0.01130078,0.02376259,0.,-0.04455681,-0.22455340,0.,- 0.07619206,-0.05376214,0.,0.01627954,-0.00808026,0.,-0.02626393,0.0266 6092,0.,0.03535174,-0.12452350,0.,0.00680532,0.66166799,0.,0.00064723, 0.,0.,0.00216048,0.,0.,0.00209862,0.,0.,-0.06916995,0.,0.,0.00235494,0 .,0.,-0.00451742,0.,0.,0.00018224,0.,0.,-0.06956318,0.,0.,0.16750142,- 0.00148245,0.,-0.00018977,0.00318686,0.,-0.00687341,-0.03795635,0.,-0. 01006342,-0.03720336,0.,-0.18324946,-0.02309486,0.,0.07169007,-0.03245 010,0.,-0.05569938,0.08364069,0.,-0.02245881,-0.05434544,0.,-0.2951323 2,-0.02052048,0.,0.70013809,0.00024661,0.,0.00163626,-0.00182505,0.,-0 .00423296,-0.00489758,0.,0.02155368,-0.04987045,0.,0.00728445,-0.00203 120,0.,-0.00304634,-0.00613781,0.,-0.00068493,0.00619176,0.,-0.0041534 8,-0.00647023,0.,0.02656955,-0.27909332,0.,0.05922066,0.40556272,0.,-0 .00007871,0.,0.,-0.00060468,0.,0.,-0.00269798,0.,0.,0.01038123,0.,0.,0 .00622028,0.,0.,-0.00107769,0.,0.,0.00479784,0.,0.,0.00796201,0.,0.,-0 .04816431,0.,0.,0.03903870,0.00047275,0.,0.00096788,-0.00750092,0.,0.0 0315145,0.02304245,0.,-0.03157779,-0.00795392,0.,0.02998105,0.00351482 ,0.,-0.01263487,0.00938715,0.,0.00937618,-0.01723592,0.,-0.00441645,0. 06210346,0.,-0.04289333,0.09667101,0.,-0.15135544,-0.03457246,0.,0.599 29605,-0.00023798,0.,-0.00137740,0.00578559,0.,0.00062062,-0.02368012, 0.,0.00974191,-0.00084309,0.,-0.00466431,-0.00179457,0.,0.00212734,-0. 00179673,0.,-0.00250765,0.00368274,0.,0.00118447,-0.00848583,0.,0.0050 0166,0.01027141,0.,0.04451243,-0.06858264,0.,-0.08722656,0.07376065,0. ,0.00024570,0.,0.,0.00159237,0.,0.,0.00021525,0.,0.,-0.00081722,0.,0., -0.00059872,0.,0.,0.00009191,0.,0.,0.00166714,0.,0.,0.00327835,0.,0.,- 0.00147515,0.,0.,-0.01708112,0.,0.,0.02254362,-0.00062935,0.,-0.001669 00,0.00966032,0.,-0.00177497,-0.02194623,0.,0.02814815,-0.00289250,0., -0.00678523,-0.00297742,0.,0.00090948,-0.00315519,0.,-0.00300261,0.004 29521,0.,-0.00110730,-0.00159633,0.,0.00747941,0.02290321,0.,-0.035683 31,-0.05505664,0.,-0.39159299,0.02891953,0.,0.41859555,0.00001479,0.,0 .00007461,-0.00006226,0.,-0.00010681,-0.00001253,0.,0.00075470,0.00090 467,0.,0.00010071,0.00025973,0.,0.00068301,-0.00224990,0.,0.00396200,- 0.01835143,0.,-0.01465402,-0.27065510,0.,-0.12033277,0.00185817,0.,0.0 0152150,0.00094873,0.,-0.00008749,0.00010832,0.,0.00001376,0.28686634, 0.,-0.00002972,0.,0.,-0.00007534,0.,0.,0.00012991,0.,0.,0.00496990,0., 0.,-0.00085374,0.,0.,0.00727560,0.,0.,0.00218570,0.,0.,-0.03385545,0., 0.,0.00508012,0.,0.,-0.00336361,0.,0.,-0.00060062,0.,0.,0.02380774,-0. 00012610,0.,0.00010251,-0.00005801,0.,-0.00088642,-0.00171802,0.,0.000 56763,0.00155416,0.,-0.00530177,0.00105118,0.,-0.00094777,0.00317319,0 .,-0.00093784,0.01537654,0.,0.01266533,-0.11830468,0.,-0.12654402,-0.0 3078247,0.,-0.01132594,0.00037219,0.,0.00331194,-0.00020408,0.,-0.0002 6754,0.12890217,0.,0.12833435,0.00003389,0.,0.00003057,0.00023338,0.,0 .00000144,-0.00024440,0.,-0.00027097,-0.00113048,0.,0.00053878,-0.0046 9351,0.,-0.00278492,0.00544062,0.,-0.02798830,-0.06089397,0.,-0.002264 35,0.00448811,0.,0.02864351,-0.00435273,0.,0.00185757,0.00020705,0.,0. 00165950,-0.00041327,0.,0.00001964,0.00100721,0.,-0.00054782,0.0590777 2,0.,-0.00002326,0.,0.,0.00023217,0.,0.,-0.00103156,0.,0.,-0.00115131, 0.,0.,0.00651925,0.,0.,0.00420327,0.,0.,-0.03934079,0.,0.,0.00458023,0 .,0.,0.00860103,0.,0.,-0.00018521,0.,0.,-0.00032149,0.,0.,-0.00440672, 0.,0.,0.02576349,0.00002652,0.,0.00012926,-0.00007696,0.,-0.00021998,0 .00003113,0.,0.00011196,0.00010076,0.,0.00071285,-0.00340929,0.,0.0003 5613,0.00232759,0.,-0.01117775,-0.00175289,0.,-0.33397446,-0.00182052, 0.,-0.01199293,0.00231263,0.,0.00129919,0.00012825,0.,-0.00120387,0.00 025166,0.,0.00018455,0.00015760,0.,0.00090335,0.00176305,0.,0.35488521 ,-0.00001840,0.,-0.00008323,0.00011769,0.,0.00021389,0.00005484,0.,-0. 00042799,0.00160264,0.,-0.00058389,0.00409300,0.,-0.00183498,-0.267249 29,0.,0.12079033,-0.01904444,0.,0.01585197,-0.00268606,0.,-0.00401801, -0.00000340,0.,-0.00109532,0.00008863,0.,0.00027121,-0.00002784,0.,-0. 00006665,-0.00087908,0.,0.00080030,0.00098542,0.,-0.00023204,0.2821926 9,0.,-0.00001601,0.,0.,-0.00003570,0.,0.,0.00121017,0.,0.,0.00722325,0 .,0.,0.00157907,0.,0.,-0.03200153,0.,0.,0.00119816,0.,0.,0.00595980,0. ,0.,-0.00050303,0.,0.,-0.00068650,0.,0.,-0.00010276,0.,0.,0.00047990,0 .,0.,-0.00332731,0.,0.,0.02398301,0.00001813,0.,0.00013352,-0.00031677 ,0.,-0.00028885,0.00163607,0.,0.00080840,-0.00172754,0.,-0.00504811,0. 02925318,0.,-0.01210079,0.12051290,0.,-0.12927575,-0.01524323,0.,0.012 05527,-0.00296346,0.,-0.00100236,-0.00087831,0.,-0.00110656,0.00011421 ,0.,0.00042162,-0.00019941,0.,-0.00015240,-0.00072488,0.,0.00040378,0. 00062671,0.,0.00080032,-0.13008946,0.,0.13424618,0.00066782,0.,0.00058 749,0.00187431,0.,-0.00074580,-0.00236103,0.,-0.00260994,-0.01984998,0 .,-0.01420738,-0.26932559,0.,-0.12101293,0.00510873,0.,0.00183244,0.00 129404,0.,0.00057414,0.00023913,0.,0.00041653,-0.00169855,0.,0.0043247 9,-0.00153878,0.,-0.00044234,-0.00002228,0.,-0.00065896,-0.00002035,0. ,-0.00007980,0.00010031,0.,0.00022136,0.00074188,0.,-0.00034178,0.2839 2582,0.,-0.00024717,0.,0.,0.00035777,0.,0.,-0.00368510,0.,0.,0.0033848 1,0.,0.,-0.03819046,0.,0.,0.00498062,0.,0.,0.00748178,0.,0.,-0.0008258 2,0.,0.,0.00557103,0.,0.,0.00037381,0.,0.,-0.00002391,0.,0.,-0.0007340 4,0.,0.,-0.00023999,0.,0.,-0.00442534,0.,0.,0.02568384,-0.00015013,0., -0.00051725,0.00071246,0.,-0.00343099,0.00081411,0.,0.00118443,0.01378 138,0.,0.01200672,-0.12320146,0.,-0.13002484,-0.02806533,0.,-0.0100864 7,0.00097235,0.,-0.00565410,0.00090639,0.,-0.00053354,0.00271541,0.,-0 .00168644,0.00132686,0.,0.00010120,0.00011050,0.,0.00058853,-0.0000811 0,0.,0.00004559,-0.00131378,0.,-0.00060128,0.00035968,0.,0.00114103,0. 13210679,0.,0.13714294,0.00089319,0.,0.01767791,-0.11186691,0.,0.00669 958,-0.43883415,0.,0.22023110,-0.00596884,0.,0.04084969,0.00656579,0., -0.00504155,0.00414849,0.,0.00644997,-0.00619966,0.,0.00011815,0.00372 879,0.,-0.00560920,-0.03035871,0.,0.01004941,0.00741377,0.,-0.04245424 ,0.01238588,0.,0.02350308,0.00026219,0.,0.00059525,0.00015294,0.,-0.00 003408,0.00003048,0.,0.00032574,0.00088372,0.,-0.00092841,0.55682597,0 .,-0.00614512,0.,0.,0.02727446,0.,0.,-0.07855316,0.,0.,0.01996533,0.,0 .,0.00395004,0.,0.,-0.00159994,0.,0.,0.00028388,0.,0.,-0.00051623,0.,0 .,-0.00080761,0.,0.,0.00513636,0.,0.,-0.00854425,0.,0.,-0.00000875,0., 0.,0.00012855,0.,0.,-0.00054317,0.,0.,0.00047409,0.,0.,0.03812020,-0.0 0230625,0.,-0.00274617,0.00062108,0.,0.03111359,0.23390369,0.,-0.28187 081,0.04644501,0.,-0.03403208,-0.00865584,0.,-0.00320514,0.00075507,0. ,-0.00454670,0.00271825,0.,-0.00012238,0.00067212,0.,0.00088008,0.0047 5006,0.,0.00249109,-0.01554928,0.,-0.01151261,0.00369582,0.,-0.0136752 6,-0.00015811,0.,-0.00001036,0.00003871,0.,-0.00016991,0.00010846,0.,- 0.00095836,0.00032262,0.,0.00016176,-0.26668684,0.,0.31262816,-0.31209 452,0.,-0.06396024,0.00324211,0.,-0.00094759,0.00012739,0.,0.00222251, 0.00012955,0.,-0.00017638,-0.00009666,0.,0.00003831,-0.00003824,0.,-0. 00010210,0.00004775,0.,-0.00002334,0.00001644,0.,-0.00000972,0.0000052 0,0.,0.00009425,-0.00005694,0.,-0.00023440,0.00022382,0.,0.00024601,-0 .00000151,0.,-0.00000503,0.00000073,0.,-0.00001001,0.00000847,0.,-0.00 001784,-0.00004572,0.,-0.00001097,0.00030163,0.,-0.00181585,0.33048200 ,0.,-0.05287942,0.,0.,0.00022613,0.,0.,0.00014832,0.,0.,0.00017877,0., 0.,-0.00001031,0.,0.,-0.00004462,0.,0.,0.00000748,0.,0.,-0.00002690,0. ,0.,0.00002151,0.,0.,0.00000085,0.,0.,0.00001252,0.,0.,0.00000091,0.,0 .,0.00000685,0.,0.,0.00000493,0.,0.,0.00006783,0.,0.,0.00066353,0.,0., 0.04689870,-0.05052545,0.,-0.05633856,-0.04128824,0.,-0.02623578,0.005 47141,0.,-0.00644076,-0.00191283,0.,-0.00049079,-0.00024202,0.,0.00017 024,0.00002593,0.,-0.00009336,0.00003641,0.,-0.00000957,-0.00017625,0. ,-0.00002592,0.00057185,0.,-0.00056126,-0.00012671,0.,0.00019801,-0.00 002948,0.,-0.00009825,-0.00000141,0.,-0.00006389,0.00000758,0.,-0.0000 0620,0.00000707,0.,-0.00002972,0.00003292,0.,-0.00006273,-0.00032604,0 .,0.00277232,0.06904237,0.,0.07815285,-0.10809038,-0.10391206,0.040580 62,0.00197239,0.00388774,0.00120883,0.00145593,0.00113895,-0.00191842, -0.00007488,-0.00060049,0.00003559,-0.00001261,0.00001035,-0.00000335, -0.00001255,0.00003022,0.00005437,-0.00000452,-0.00000731,-0.00002162, 0.00000160,0.00006299,0.00003378,0.00019242,-0.00001563,-0.00012989,-0 .00007764,0.00001388,0.00029295,-0.00016704,-0.00006261,-0.00029074,0. 00000100,-0.00000067,0.00000052,0.00000049,-0.00000708,0.00000763,-0.0 0000362,-0.00000024,0.00000787,0.00001326,-0.00002996,-0.00002737,-0.0 0018228,0.00009286,0.00057064,-0.01112575,-0.02536283,0.00971645,0.108 59015,-0.10156202,-0.23441965,0.07145304,0.00389374,0.00666486,0.00324 891,-0.00337685,0.00073808,0.00019391,0.00035240,-0.00043833,0.0000882 5,-0.00003148,0.00000938,-0.00006217,0.00003800,-0.00000139,-0.0000172 3,0.00000327,0.00000328,-0.00000760,0.00003013,0.00003085,0.00000325,- 0.00019327,-0.00000898,0.00006513,0.00005900,0.00001437,-0.00019200,0. 00013171,-0.00004080,0.00017690,0.00000016,-0.00000088,0.00000625,0.00 000337,-0.00000360,0.00000200,0.00000011,0.00000154,-0.00000601,0.0000 3151,-0.00000187,-0.00002528,0.00061979,0.00036090,-0.00190770,0.00128 601,0.00236146,-0.00185515,0.11173817,0.24503052,0.03569315,0.06433130 ,-0.07292321,0.01129824,0.02882079,-0.03214098,0.00858220,0.00150501,0 .00174196,-0.00040487,-0.00099551,-0.00094115,-0.00013586,0.00005483,0 .00010716,-0.00016610,-0.00006468,-0.00012395,0.00006775,-0.00001154,- 0.00007077,-0.00002964,0.00009766,-0.00002125,0.00062382,-0.00017803,- 0.00011646,-0.00039166,0.00002248,0.00019099,0.00002148,-0.00004625,-0 .00004840,-0.00001173,0.00000813,-0.00002446,-0.00000845,0.00000927,-0 .00001821,0.00001433,0.00000745,-0.00002360,-0.00016007,0.00009257,0.0 0011272,-0.00270976,0.00003346,0.00140139,-0.00216498,-0.00702016,0.00 458169,-0.04473870,-0.07891564,0.09217567,-0.10809038,0.10391206,0.040 58062,0.00197239,-0.00388774,0.00120883,0.00145593,-0.00113895,-0.0019 1842,-0.00007488,0.00060049,0.00003559,-0.00001261,-0.00001035,-0.0000 0335,-0.00001255,-0.00003022,0.00005437,-0.00000452,0.00000731,-0.0000 2162,0.00000160,-0.00006299,0.00003378,0.00019242,0.00001563,-0.000129 89,-0.00007764,-0.00001388,0.00029295,-0.00016704,0.00006261,-0.000290 74,0.00000100,0.00000067,0.00000052,0.00000049,0.00000708,0.00000763,- 0.00000362,0.00000024,0.00000787,0.00001326,0.00002996,-0.00002737,-0. 00018228,-0.00009286,0.00057064,-0.01112575,0.02536283,0.00971645,0.00 752401,-0.01302373,-0.00537916,0.10859015,0.10156202,-0.23441965,-0.07 145304,-0.00389374,0.00666486,-0.00324891,0.00337685,0.00073808,-0.000 19391,-0.00035240,-0.00043833,-0.00008825,0.00003148,0.00000938,0.0000 6217,-0.00003800,-0.00000139,0.00001723,-0.00000327,0.00000328,0.00000 760,-0.00003013,0.00003085,-0.00000325,0.00019327,-0.00000898,-0.00006 513,-0.00005900,0.00001437,0.00019200,-0.00013171,-0.00004080,-0.00017 690,-0.00000016,-0.00000088,-0.00000625,-0.00000337,-0.00000360,-0.000 00200,-0.00000011,0.00000154,0.00000601,-0.00003151,-0.00000187,0.0000 2528,-0.00061979,0.00036090,0.00190770,-0.00128601,0.00236146,0.001855 15,0.01302373,-0.02029973,-0.00775114,-0.11173817,0.24503052,0.0356931 5,-0.06433130,-0.07292321,0.01129824,-0.02882079,-0.03214098,0.0085822 0,-0.00150501,0.00174196,-0.00040487,0.00099551,-0.00094115,-0.0001358 6,-0.00005483,0.00010716,-0.00016610,0.00006468,-0.00012395,0.00006775 ,0.00001154,-0.00007077,-0.00002964,-0.00009766,-0.00002125,0.00062382 ,0.00017803,-0.00011646,-0.00039166,-0.00002248,0.00019099,0.00002148, 0.00004625,-0.00004840,-0.00001173,-0.00000813,-0.00002446,-0.00000845 ,-0.00000927,-0.00001821,0.00001433,-0.00000745,-0.00002360,-0.0001600 7,-0.00009257,0.00011272,-0.00270976,-0.00003346,0.00140139,-0.0021649 8,0.00702016,0.00458169,-0.00537916,0.00775114,0.00614085,-0.04473870, 0.07891564,0.09217567\\0.00000865,0.,0.00010022,0.00005848,0.,0.000062 20,-0.00000890,0.,-0.00016235,-0.00016116,0.,0.00001251,0.00011728,0., 0.00000270,0.00000050,0.,-0.00002186,0.00000834,0.,-0.00000940,-0.0000 6009,0.,0.00003505,-0.00009087,0.,0.00000905,0.00006064,0.,-0.00005288 ,0.00008653,0.,-0.00006622,0.00001169,0.,-0.00002214,0.00001764,0.,-0. 00000864,-0.00000306,0.,-0.00003439,-0.00002510,0.,-0.00001401,-0.0000 3794,0.,0.00016149,0.00000442,0.,0.00001929,0.00000647,0.00000670,-0.0 0000531,0.00000647,-0.00000670,-0.00000531\\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 47 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 47 minutes 48.8 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 15:10:07 2025.