Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199124/Gau-1599270.inp" -scrdir="/scratch/webmo-1704971/199124/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1599271. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 ------------------------ 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 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. D13 0. D14 180. D15 -60. D16 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,17) 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) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(16,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(16,3,4,9) 180.0 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 2.532691 0.000000 4.502250 6 6 0 2.532691 0.000000 5.926750 7 6 0 1.299038 0.000000 6.639000 8 6 0 0.065385 0.000000 5.926750 9 6 0 0.065385 0.000000 4.502250 10 8 0 -1.233653 0.000000 3.752250 11 1 0 -1.233653 0.000000 2.702250 12 1 0 -0.878583 0.000000 6.471750 13 1 0 1.299038 0.000000 7.729000 14 1 0 3.476659 0.000000 6.471750 15 1 0 3.476659 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 5.165731 3.927853 2.567982 1.424500 0.000000 6 C 6.445222 5.100063 3.878194 2.467306 1.424500 7 C 6.764896 5.300643 4.389000 2.849000 2.467306 8 C 5.927111 4.427233 3.878194 2.467306 2.849000 9 C 4.502725 3.002962 2.567982 1.424500 2.467306 10 O 3.949846 2.567982 2.944704 2.532973 3.840293 11 H 2.970531 1.722587 2.572752 2.756397 4.174368 12 H 6.531114 5.048783 4.750285 3.454536 3.939000 13 H 7.837407 6.363014 5.479000 3.939000 3.454536 14 H 7.346476 6.066750 4.750285 3.454536 2.184034 15 H 5.267541 4.257374 2.767081 2.184034 1.090000 16 O 2.894067 2.405852 1.275000 2.441460 2.892649 17 H 1.090000 2.127933 3.499006 4.760642 6.029097 18 H 1.090000 2.127933 2.870214 4.319583 5.342449 19 H 1.090000 2.127933 2.870214 4.319583 5.342449 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 4.958100 4.681082 3.476334 2.219797 1.050000 12 H 3.454536 2.184034 1.090000 2.184034 2.742582 13 H 2.184034 1.090000 2.184034 3.454536 4.714771 14 H 1.090000 2.184034 3.454536 3.939000 5.439000 15 H 2.184034 3.454536 3.939000 3.454536 4.714771 16 O 4.316192 5.146350 4.906957 3.717006 4.219642 17 H 7.227812 7.378767 6.384348 4.986848 4.120735 18 H 6.665809 7.102203 6.368541 4.966596 4.558925 19 H 6.665809 7.102203 6.368541 4.966596 4.558925 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 3.796631 5.863663 6.215367 4.976402 2.578783 17 H 3.072496 6.836709 8.420178 8.185797 6.241502 18 H 3.639171 7.032016 8.178904 7.502585 5.313930 19 H 3.639171 7.032016 8.178904 7.502585 5.313930 16 17 18 19 16 O 0.000000 17 H 3.959150 0.000000 18 H 2.875026 1.779963 0.000000 19 H 2.875026 1.779963 1.779963 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 0.875703 -3.529775 -0.000000 2 8 0 0.875703 -2.029775 -0.000000 3 6 0 -0.423335 -1.279775 0.000000 4 6 0 -0.423335 0.260225 0.000000 5 6 0 -1.656988 0.972475 0.000000 6 6 0 -1.656988 2.396975 0.000000 7 6 0 -0.423335 3.109225 -0.000000 8 6 0 0.810318 2.396975 -0.000000 9 6 0 0.810318 0.972475 -0.000000 10 8 0 2.109356 0.222475 -0.000000 11 1 0 2.109356 -0.827525 -0.000000 12 1 0 1.754286 2.941975 -0.000000 13 1 0 -0.423335 4.199225 -0.000000 14 1 0 -2.600956 2.941975 0.000000 15 1 0 -2.600956 0.427475 0.000000 16 8 0 -1.527517 -1.917275 0.000000 17 1 0 1.903365 -3.893108 -0.000000 18 1 0 0.361872 -3.893108 0.889981 19 1 0 0.361872 -3.893108 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1763932 0.7562056 0.5632060 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 571.9804662541 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= 2.12D-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) = -535.465058973 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0066 ********************************************************************** 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 -- -19.18959 -19.14106 -19.13626 -10.34242 -10.27174 Alpha occ. eigenvalues -- -10.24552 -10.22498 -10.20916 -10.20898 -10.20184 Alpha occ. eigenvalues -- -10.19837 -1.07148 -1.01111 -0.99421 -0.86456 Alpha occ. eigenvalues -- -0.77860 -0.75605 -0.72890 -0.64971 -0.62022 Alpha occ. eigenvalues -- -0.58563 -0.54012 -0.52171 -0.50012 -0.47788 Alpha occ. eigenvalues -- -0.47008 -0.46423 -0.45381 -0.44288 -0.42068 Alpha occ. eigenvalues -- -0.40071 -0.38509 -0.38493 -0.38111 -0.33829 Alpha occ. eigenvalues -- -0.33281 -0.32024 -0.29773 -0.27611 -0.24812 Alpha virt. eigenvalues -- -0.08068 -0.02993 -0.00311 0.00099 0.00650 Alpha virt. eigenvalues -- 0.00790 0.02355 0.03484 0.04086 0.04240 Alpha virt. eigenvalues -- 0.05021 0.05883 0.06221 0.06990 0.08634 Alpha virt. eigenvalues -- 0.09129 0.09273 0.09805 0.10329 0.11045 Alpha virt. eigenvalues -- 0.11507 0.12725 0.13187 0.13413 0.14160 Alpha virt. eigenvalues -- 0.14234 0.14996 0.15210 0.16467 0.16792 Alpha virt. eigenvalues -- 0.16799 0.17862 0.18076 0.18782 0.18827 Alpha virt. eigenvalues -- 0.19683 0.20174 0.20616 0.21834 0.22328 Alpha virt. eigenvalues -- 0.22765 0.23149 0.24370 0.24451 0.25072 Alpha virt. eigenvalues -- 0.25701 0.26057 0.26855 0.28115 0.28418 Alpha virt. eigenvalues -- 0.29050 0.29824 0.30157 0.30402 0.31235 Alpha virt. eigenvalues -- 0.32173 0.33039 0.35069 0.35467 0.35800 Alpha virt. eigenvalues -- 0.37587 0.39102 0.41572 0.42261 0.44129 Alpha virt. eigenvalues -- 0.46607 0.47015 0.47068 0.48619 0.50030 Alpha virt. eigenvalues -- 0.50260 0.51128 0.52179 0.52596 0.53401 Alpha virt. eigenvalues -- 0.54774 0.54837 0.57395 0.57718 0.58079 Alpha virt. eigenvalues -- 0.59099 0.59498 0.60580 0.60970 0.61074 Alpha virt. eigenvalues -- 0.61975 0.62950 0.63642 0.65760 0.66115 Alpha virt. eigenvalues -- 0.67600 0.68211 0.68746 0.68834 0.71004 Alpha virt. eigenvalues -- 0.72285 0.73938 0.74839 0.75448 0.77768 Alpha virt. eigenvalues -- 0.78000 0.78478 0.78695 0.81103 0.82215 Alpha virt. eigenvalues -- 0.82521 0.85113 0.85716 0.88464 0.88649 Alpha virt. eigenvalues -- 0.92240 0.94055 0.97883 0.98030 0.99360 Alpha virt. eigenvalues -- 1.01663 1.01966 1.04455 1.05321 1.07090 Alpha virt. eigenvalues -- 1.10042 1.10610 1.10635 1.12938 1.14314 Alpha virt. eigenvalues -- 1.14612 1.14854 1.15519 1.19066 1.19985 Alpha virt. eigenvalues -- 1.20798 1.21460 1.23526 1.24541 1.25226 Alpha virt. eigenvalues -- 1.28091 1.29565 1.30475 1.30772 1.32004 Alpha virt. eigenvalues -- 1.32814 1.34271 1.34806 1.36109 1.38072 Alpha virt. eigenvalues -- 1.42491 1.43376 1.44801 1.47723 1.50372 Alpha virt. eigenvalues -- 1.52625 1.53285 1.53622 1.56887 1.57584 Alpha virt. eigenvalues -- 1.59526 1.59545 1.60901 1.65999 1.68524 Alpha virt. eigenvalues -- 1.68870 1.70065 1.76175 1.78263 1.78907 Alpha virt. eigenvalues -- 1.79785 1.83234 1.84319 1.86024 1.89556 Alpha virt. eigenvalues -- 1.94159 1.95192 1.97353 2.01892 2.02350 Alpha virt. eigenvalues -- 2.10548 2.12582 2.14755 2.15003 2.16893 Alpha virt. eigenvalues -- 2.19669 2.23147 2.26249 2.27458 2.30166 Alpha virt. eigenvalues -- 2.31154 2.35827 2.37743 2.40215 2.52005 Alpha virt. eigenvalues -- 2.52596 2.54245 2.60497 2.60982 2.61531 Alpha virt. eigenvalues -- 2.63002 2.64473 2.67010 2.72581 2.73786 Alpha virt. eigenvalues -- 2.73896 2.74565 2.76668 2.80557 2.81645 Alpha virt. eigenvalues -- 2.83651 2.84260 2.87896 2.88949 2.95559 Alpha virt. eigenvalues -- 2.97646 3.01482 3.05818 3.06546 3.09231 Alpha virt. eigenvalues -- 3.10751 3.11569 3.13699 3.16564 3.18998 Alpha virt. eigenvalues -- 3.22621 3.26760 3.28656 3.29634 3.29704 Alpha virt. eigenvalues -- 3.31135 3.33391 3.35772 3.36253 3.37177 Alpha virt. eigenvalues -- 3.39366 3.40193 3.41010 3.42552 3.45906 Alpha virt. eigenvalues -- 3.48633 3.51890 3.53429 3.53890 3.54837 Alpha virt. eigenvalues -- 3.56578 3.57384 3.58545 3.61456 3.64338 Alpha virt. eigenvalues -- 3.67471 3.68795 3.71159 3.73240 3.73893 Alpha virt. eigenvalues -- 3.74873 3.80730 3.82307 3.84499 3.90089 Alpha virt. eigenvalues -- 3.92173 3.92883 3.97896 4.02146 4.05055 Alpha virt. eigenvalues -- 4.10248 4.16324 4.17140 4.18433 4.37416 Alpha virt. eigenvalues -- 4.46123 4.55574 4.68286 4.74699 4.96831 Alpha virt. eigenvalues -- 5.02631 5.03652 5.13208 5.22378 5.33586 Alpha virt. eigenvalues -- 5.38818 5.54940 5.74472 5.89878 6.73899 Alpha virt. eigenvalues -- 6.82095 6.85646 6.90176 6.93088 6.94202 Alpha virt. eigenvalues -- 6.99628 7.01980 7.04501 7.18897 7.24247 Alpha virt. eigenvalues -- 7.31164 7.41250 7.42140 7.51785 23.63754 Alpha virt. eigenvalues -- 23.81089 23.90152 23.93320 23.95372 24.01022 Alpha virt. eigenvalues -- 24.06440 24.08735 49.94915 49.98073 49.99311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809602 0.184306 0.025471 -0.102549 0.028159 0.001192 2 O 0.184306 8.482314 0.163381 -0.056961 0.007935 -0.002498 3 C 0.025471 0.163381 6.653490 -1.485938 0.103279 -0.006226 4 C -0.102549 -0.056961 -1.485938 10.591663 -0.770339 0.219479 5 C 0.028159 0.007935 0.103279 -0.770339 9.264626 -0.694031 6 C 0.001192 -0.002498 -0.006226 0.219479 -0.694031 5.970393 7 C -0.001110 0.005526 -0.014313 -0.931150 0.476412 0.162027 8 C -0.013660 0.011801 -0.246712 0.548401 -0.894964 0.566140 9 C -0.068423 -0.077539 -0.149732 -2.582157 -1.354443 -0.437728 10 O 0.003228 -0.017405 -0.006313 -0.267514 0.070932 -0.033815 11 H 0.000966 0.022862 -0.005655 -0.002629 -0.012628 0.004071 12 H 0.000015 0.000037 0.005622 0.031698 -0.021780 0.027140 13 H 0.000003 -0.000002 0.001302 0.001046 0.017951 -0.058162 14 H 0.000009 0.000014 0.005372 0.029775 -0.047306 0.410288 15 H 0.000597 0.000768 0.025976 -0.078767 0.442448 -0.071951 16 O 0.001798 -0.052076 0.469340 -0.094371 -0.046798 0.041342 17 H 0.389255 -0.039070 0.004817 0.013200 0.001649 0.000268 18 H 0.420296 -0.035704 -0.006171 0.002658 -0.005141 -0.000628 19 H 0.420296 -0.035704 -0.006171 0.002658 -0.005141 -0.000628 7 8 9 10 11 12 1 C -0.001110 -0.013660 -0.068423 0.003228 0.000966 0.000015 2 O 0.005526 0.011801 -0.077539 -0.017405 0.022862 0.000037 3 C -0.014313 -0.246712 -0.149732 -0.006313 -0.005655 0.005622 4 C -0.931150 0.548401 -2.582157 -0.267514 -0.002629 0.031698 5 C 0.476412 -0.894964 -1.354443 0.070932 -0.012628 -0.021780 6 C 0.162027 0.566140 -0.437728 -0.033815 0.004071 0.027140 7 C 5.456807 -0.125648 0.809472 0.029194 -0.004813 -0.093205 8 C -0.125648 7.881217 -2.092610 -0.404112 0.115499 0.491939 9 C 0.809472 -2.092610 11.814016 0.720163 -0.078602 -0.101119 10 O 0.029194 -0.404112 0.720163 8.206397 0.253941 -0.000626 11 H -0.004813 0.115499 -0.078602 0.253941 0.343609 0.000424 12 H -0.093205 0.491939 -0.101119 -0.000626 0.000424 0.550452 13 H 0.419373 -0.056547 0.012272 -0.000320 0.000009 -0.004745 14 H -0.070188 0.023775 -0.012952 0.000105 -0.000002 -0.000316 15 H 0.025893 -0.010053 0.003084 -0.000221 -0.000032 0.000071 16 O -0.004533 0.018801 -0.052130 -0.000841 0.004855 -0.000001 17 H -0.000064 0.000845 -0.001057 -0.000296 0.001323 -0.000000 18 H 0.000096 -0.000324 0.004597 0.000201 -0.000612 0.000000 19 H 0.000096 -0.000324 0.004597 0.000201 -0.000612 0.000000 13 14 15 16 17 18 1 C 0.000003 0.000009 0.000597 0.001798 0.389255 0.420296 2 O -0.000002 0.000014 0.000768 -0.052076 -0.039070 -0.035704 3 C 0.001302 0.005372 0.025976 0.469340 0.004817 -0.006171 4 C 0.001046 0.029775 -0.078767 -0.094371 0.013200 0.002658 5 C 0.017951 -0.047306 0.442448 -0.046798 0.001649 -0.005141 6 C -0.058162 0.410288 -0.071951 0.041342 0.000268 -0.000628 7 C 0.419373 -0.070188 0.025893 -0.004533 -0.000064 0.000096 8 C -0.056547 0.023775 -0.010053 0.018801 0.000845 -0.000324 9 C 0.012272 -0.012952 0.003084 -0.052130 -0.001057 0.004597 10 O -0.000320 0.000105 -0.000221 -0.000841 -0.000296 0.000201 11 H 0.000009 -0.000002 -0.000032 0.004855 0.001323 -0.000612 12 H -0.004745 -0.000316 0.000071 -0.000001 -0.000000 0.000000 13 H 0.568150 -0.004049 -0.000339 0.000006 0.000000 -0.000000 14 H -0.004049 0.570925 -0.004112 -0.000037 0.000000 -0.000000 15 H -0.000339 -0.004112 0.524457 0.008031 -0.000001 0.000006 16 O 0.000006 -0.000037 0.008031 8.196956 0.000838 -0.004582 17 H 0.000000 0.000000 -0.000001 0.000838 0.538058 -0.028124 18 H -0.000000 -0.000000 0.000006 -0.004582 -0.028124 0.529283 19 H -0.000000 -0.000000 0.000006 -0.004582 -0.028124 -0.030909 19 1 C 0.420296 2 O -0.035704 3 C -0.006171 4 C 0.002658 5 C -0.005141 6 C -0.000628 7 C 0.000096 8 C -0.000324 9 C 0.004597 10 O 0.000201 11 H -0.000612 12 H 0.000000 13 H -0.000000 14 H -0.000000 15 H 0.000006 16 O -0.004582 17 H -0.028124 18 H -0.030909 19 H 0.529283 Mulliken charges: 1 1 C -0.099452 2 O -0.561984 3 C 0.469182 4 C 0.931794 5 C -0.560820 6 C -0.096672 7 C -0.139872 8 C 0.186537 9 C -0.359708 10 O -0.552899 11 H 0.358027 12 H 0.114392 13 H 0.104053 14 H 0.098700 15 H 0.134139 16 O -0.482016 17 H 0.146483 18 H 0.155058 19 H 0.155058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357147 2 O -0.561984 3 C 0.469182 4 C 0.931794 5 C -0.426681 6 C 0.002028 7 C -0.035819 8 C 0.300929 9 C -0.359708 10 O -0.194872 16 O -0.482016 Electronic spatial extent (au): = 1932.0136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3166 Y= -0.1119 Z= 0.0000 Tot= 0.3358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1703 YY= -47.6468 ZZ= -67.3831 XY= -10.2433 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4369 YY= 13.0866 ZZ= -6.6497 XY= -10.2433 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6420 YYY= -28.1581 ZZZ= 0.0000 XYY= 25.8913 XXY= -0.5825 XXZ= -0.0000 XZZ= 3.0314 YZZ= -15.5065 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.9664 YYYY= -1503.0498 ZZZZ= -79.7967 XXXY= 57.0345 XXXZ= -0.0000 YYYX= 31.7055 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -384.8652 XXZZ= -137.0564 YYZZ= -330.0144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 43.5780 N-N= 5.719804662541D+02 E-N=-2.394839148577D+03 KE= 5.319357879779D+02 Symmetry A' KE= 5.104872044374D+02 Symmetry A" KE= 2.144858354051D+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 0.019258608 -0.000000000 0.019081464 2 8 0.035095733 -0.000000000 0.012514347 3 6 0.062649083 -0.000000000 -0.054923571 4 6 -0.021772880 0.000000000 -0.018142034 5 6 -0.012542867 0.000000000 0.017885840 6 6 -0.017699915 -0.000000000 -0.016796931 7 6 -0.003073149 -0.000000000 -0.030765639 8 6 0.010051417 -0.000000000 -0.009422802 9 6 -0.034839628 -0.000000000 -0.037372778 10 8 0.035332227 -0.000000000 0.016795388 11 1 0.026879858 0.000000000 0.057169281 12 1 0.003729614 0.000000000 -0.004752964 13 1 -0.001386534 -0.000000000 -0.005347871 14 1 -0.004365630 0.000000000 -0.003663611 15 1 -0.006781144 -0.000000000 0.000722024 16 8 -0.090145989 0.000000000 0.041362650 17 1 -0.001397670 0.000000000 0.011473288 18 1 0.000504433 -0.000676646 0.002091959 19 1 0.000504433 0.000676646 0.002091959 ------------------------------------------------------------------- Cartesian Forces: Max 0.090145989 RMS 0.023073196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098749972 RMS 0.022197508 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=-9.07525121D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.09204805 RMS(Int)= 0.00144455 Iteration 2 RMS(Cart)= 0.00243095 RMS(Int)= 0.00003175 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00003162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003162 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03474 0.00000 -0.05301 -0.05301 2.78158 R2 2.05980 -0.00251 0.00000 -0.00361 -0.00361 2.05619 R3 2.05980 -0.00101 0.00000 -0.00146 -0.00146 2.05834 R4 2.05980 -0.00101 0.00000 -0.00146 -0.00146 2.05834 R5 2.83459 -0.07036 0.00000 -0.10738 -0.10738 2.72721 R6 2.91018 -0.03369 0.00000 -0.05669 -0.05669 2.85349 R7 2.40940 -0.09875 0.00000 -0.07462 -0.07462 2.33478 R8 2.69191 -0.02580 0.00000 -0.03178 -0.03178 2.66013 R9 2.69191 -0.01325 0.00000 -0.01603 -0.01605 2.67587 R10 2.69191 -0.03487 0.00000 -0.04350 -0.04349 2.64843 R11 2.05980 -0.00623 0.00000 -0.00899 -0.00899 2.05082 R12 2.69191 -0.02538 0.00000 -0.03200 -0.03199 2.65992 R13 2.05980 -0.00561 0.00000 -0.00809 -0.00809 2.05171 R14 2.69191 -0.03289 0.00000 -0.04121 -0.04121 2.65071 R15 2.05980 -0.00535 0.00000 -0.00771 -0.00771 2.05209 R16 2.69191 -0.03588 0.00000 -0.04449 -0.04450 2.64741 R17 2.05980 -0.00561 0.00000 -0.00808 -0.00808 2.05172 R18 2.83459 -0.09086 0.00000 -0.13866 -0.13866 2.69593 R19 1.98421 -0.05717 0.00000 -0.07388 -0.07388 1.91033 A1 1.91063 -0.01672 0.00000 -0.04314 -0.04326 1.86737 A2 1.91063 0.00063 0.00000 0.00207 0.00198 1.91262 A3 1.91063 0.00063 0.00000 0.00207 0.00198 1.91262 A4 1.91063 0.00652 0.00000 0.01549 0.01536 1.92599 A5 1.91063 0.00652 0.00000 0.01549 0.01536 1.92599 A6 1.91063 0.00240 0.00000 0.00800 0.00794 1.91857 A7 2.09440 -0.03501 0.00000 -0.06499 -0.06499 2.02941 A8 2.09440 -0.01043 0.00000 -0.01937 -0.01937 2.07503 A9 2.09440 -0.00593 0.00000 -0.01101 -0.01101 2.08339 A10 2.09440 0.01636 0.00000 0.03037 0.03037 2.12477 A11 2.09440 -0.02173 0.00000 -0.04091 -0.04090 2.05349 A12 2.09440 0.02851 0.00000 0.05236 0.05236 2.14676 A13 2.09440 -0.00678 0.00000 -0.01145 -0.01146 2.08293 A14 2.09440 0.00110 0.00000 0.00253 0.00253 2.09693 A15 2.09440 -0.00340 0.00000 -0.00845 -0.00845 2.08594 A16 2.09440 0.00230 0.00000 0.00592 0.00592 2.10031 A17 2.09440 0.00046 0.00000 -0.00005 -0.00003 2.09437 A18 2.09440 -0.00125 0.00000 -0.00255 -0.00256 2.09184 A19 2.09440 0.00079 0.00000 0.00260 0.00259 2.09698 A20 2.09440 0.00429 0.00000 0.00745 0.00747 2.10187 A21 2.09440 -0.00072 0.00000 -0.00012 -0.00013 2.09426 A22 2.09440 -0.00358 0.00000 -0.00733 -0.00734 2.08706 A23 2.09440 -0.00411 0.00000 -0.00868 -0.00868 2.08571 A24 2.09440 0.00437 0.00000 0.01019 0.01019 2.10459 A25 2.09440 -0.00027 0.00000 -0.00151 -0.00151 2.09289 A26 2.09440 0.00502 0.00000 0.01019 0.01017 2.10457 A27 2.09440 0.01752 0.00000 0.03209 0.03210 2.12650 A28 2.09440 -0.02254 0.00000 -0.04228 -0.04227 2.05212 A29 2.09440 -0.05334 0.00000 -0.13455 -0.13455 1.95984 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00186 0.00000 -0.00617 -0.00610 -1.05330 D3 1.04720 0.00186 0.00000 0.00617 0.00610 1.05330 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.098750 0.000450 NO RMS Force 0.022198 0.000300 NO Maximum Displacement 0.310782 0.001800 NO RMS Displacement 0.091829 0.001200 NO Predicted change in Energy=-4.333805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096931 -0.000000 0.057059 2 8 0 0.002856 -0.000000 1.525996 3 6 0 1.253430 0.000000 2.246293 4 6 0 1.225748 0.000000 3.756039 5 6 0 2.460408 0.000000 4.432192 6 6 0 2.495581 0.000000 5.833237 7 6 0 1.294615 0.000000 6.567360 8 6 0 0.057671 -0.000000 5.905910 9 6 0 0.024248 -0.000000 4.505358 10 8 0 -1.255684 -0.000000 3.875249 11 1 0 -1.186570 -0.000000 2.866709 12 1 0 -0.870227 -0.000000 6.469651 13 1 0 1.321981 0.000000 7.652937 14 1 0 3.450493 0.000000 6.349888 15 1 0 3.382977 0.000000 3.860683 16 8 0 2.315901 0.000000 1.615697 17 1 0 -0.921205 -0.000000 -0.326783 18 1 0 0.626900 0.891840 -0.274862 19 1 0 0.626900 -0.891840 -0.274862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.471947 0.000000 3 C 2.475932 1.443178 0.000000 4 C 3.867387 2.543335 1.510000 0.000000 5 C 4.972707 3.805986 2.496988 1.407682 0.000000 6 C 6.254420 4.976545 3.795933 2.434590 1.401487 7 C 6.619553 5.204229 4.321264 2.812165 2.432698 8 C 5.848983 4.380257 3.850018 2.446702 2.818686 9 C 4.448893 2.979438 2.571821 1.416009 2.437259 10 O 4.050697 2.665129 2.991513 2.484294 3.757596 11 H 3.088933 1.792274 2.517641 2.571028 3.968776 12 H 6.485116 5.020159 4.727226 3.428818 3.904403 13 H 7.694031 6.267335 5.407078 3.898086 3.416023 14 H 7.130644 5.929261 4.654737 3.417242 2.158200 15 H 5.026496 4.108039 2.672307 2.159766 1.085245 16 O 2.711676 2.314784 1.235514 2.401978 2.820199 17 H 1.088088 2.070430 3.368941 4.612900 5.838078 18 H 1.089228 2.104257 2.746660 4.171589 5.129667 19 H 1.089228 2.104257 2.746660 4.171589 5.129667 6 7 8 9 10 6 C 0.000000 7 C 1.407571 0.000000 8 C 2.438993 1.402693 0.000000 9 C 2.805486 2.421918 1.400951 0.000000 10 O 4.231514 3.708300 2.418364 1.426626 0.000000 11 H 4.728481 4.455458 3.284034 2.037462 1.010906 12 H 3.425446 2.167045 1.085724 2.158363 2.622880 13 H 2.165327 1.085921 2.156521 3.404610 4.573323 14 H 1.085719 2.166819 3.421748 3.891202 5.317137 15 H 2.162971 3.418678 3.903924 3.420040 4.638684 16 O 4.221366 5.055887 4.848250 3.688064 4.226322 17 H 7.044167 7.241483 6.309094 4.923766 4.215323 18 H 6.449513 6.932332 6.270673 4.899905 4.643589 19 H 6.449513 6.932332 6.270673 4.899905 4.643589 11 12 13 14 15 11 H 0.000000 12 H 3.616803 0.000000 13 H 5.403777 2.491173 0.000000 14 H 5.799560 4.322379 2.495696 0.000000 15 H 4.676404 4.989635 4.316120 2.490121 0.000000 16 O 3.719185 5.806227 6.118507 4.868250 2.485681 17 H 3.204498 6.796625 8.289018 7.980582 6.005070 18 H 3.735441 6.966004 8.008027 7.256401 5.049165 19 H 3.735441 6.966004 8.008027 7.256401 5.049165 16 17 18 19 16 O 0.000000 17 H 3.775194 0.000000 18 H 2.687437 1.787374 0.000000 19 H 2.687437 1.787374 1.783681 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 -2.562648 -2.461329 0.000000 2 8 0 -1.261362 -1.773373 0.000000 3 6 0 -1.301352 -0.330749 0.000000 4 6 0 0.000000 0.435138 0.000000 5 6 0 -0.069295 1.841113 0.000000 6 6 0 1.106534 2.603734 0.000000 7 6 0 2.360300 1.963947 0.000000 8 6 0 2.443321 0.563713 0.000000 9 6 0 1.266997 -0.197159 0.000000 10 8 0 1.399213 -1.617645 0.000000 11 1 0 0.503413 -2.086124 0.000000 12 1 0 3.409062 0.067586 0.000000 13 1 0 3.271311 2.554948 0.000000 14 1 0 1.047569 3.687851 0.000000 15 1 0 -1.038871 2.328636 0.000000 16 8 0 -2.394450 0.245126 0.000000 17 1 0 -2.357419 -3.529887 0.000000 18 1 0 -3.122704 -2.183163 0.891840 19 1 0 -3.122704 -2.183163 -0.891840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2363785 0.7874347 0.5845378 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 583.0401773607 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= 1.87D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873674 0.000000 0.000000 0.486512 Ang= 58.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -535.508825723 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0053 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 0.006840044 0.000000000 0.013302675 2 8 0.025847070 -0.000000000 0.017560334 3 6 0.026821798 -0.000000000 -0.035721562 4 6 -0.015025394 0.000000000 -0.014075942 5 6 -0.004313744 0.000000000 0.012790579 6 6 -0.006445264 -0.000000000 -0.007627440 7 6 -0.002704018 0.000000000 -0.013760557 8 6 0.008533870 -0.000000000 -0.000126269 9 6 -0.031842680 0.000000000 -0.026551991 10 8 0.032269774 0.000000000 0.001277227 11 1 0.008137745 0.000000000 0.032406387 12 1 0.001208074 -0.000000000 -0.003206564 13 1 -0.000438137 -0.000000000 -0.001979909 14 1 -0.001996852 -0.000000000 -0.001348397 15 1 -0.003646737 -0.000000000 -0.000299608 16 8 -0.043152298 0.000000000 0.021112459 17 1 -0.000732344 0.000000000 0.005179250 18 1 0.000319546 -0.000816215 0.000534665 19 1 0.000319546 0.000816215 0.000534665 ------------------------------------------------------------------- Cartesian Forces: Max 0.043152298 RMS 0.013521689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051129735 RMS 0.011772327 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= -4.38D-02 DEPred=-4.33D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0038D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01288 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09998 Eigenvalues --- 0.10260 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17247 0.20710 Eigenvalues --- 0.22028 0.22522 0.24501 0.25000 0.25000 Eigenvalues --- 0.25000 0.26333 0.28752 0.31566 0.32377 Eigenvalues --- 0.33648 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34936 0.38458 0.38597 Eigenvalues --- 0.39578 0.41694 0.41790 0.41790 0.45189 Eigenvalues --- 0.73498 RFO step: Lambda=-1.26780403D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.79303. Iteration 1 RMS(Cart)= 0.13209170 RMS(Int)= 0.00308093 Iteration 2 RMS(Cart)= 0.00514162 RMS(Int)= 0.00002768 Iteration 3 RMS(Cart)= 0.00002576 RMS(Int)= 0.00002590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 ClnCor: largest displacement from symmetrization is 5.47D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78158 -0.01908 -0.04204 -0.02236 -0.06440 2.71718 R2 2.05619 -0.00114 -0.00287 -0.00039 -0.00326 2.05293 R3 2.05834 -0.00068 -0.00116 -0.00122 -0.00238 2.05596 R4 2.05834 -0.00068 -0.00116 -0.00122 -0.00238 2.05596 R5 2.72721 -0.04677 -0.08515 -0.08841 -0.17357 2.55365 R6 2.85349 -0.02220 -0.04496 -0.04506 -0.09002 2.76347 R7 2.33478 -0.04788 -0.05917 -0.02228 -0.08145 2.25333 R8 2.66013 -0.00875 -0.02520 0.00791 -0.01730 2.64284 R9 2.67587 -0.00836 -0.01272 -0.01199 -0.02473 2.65113 R10 2.64843 -0.01603 -0.03449 -0.00664 -0.04112 2.60730 R11 2.05082 -0.00294 -0.00713 -0.00149 -0.00862 2.04220 R12 2.65992 -0.01081 -0.02537 -0.00124 -0.02660 2.63333 R13 2.05171 -0.00240 -0.00642 -0.00010 -0.00651 2.04520 R14 2.65071 -0.01424 -0.03268 -0.00257 -0.03524 2.61547 R15 2.05209 -0.00199 -0.00611 0.00137 -0.00475 2.04735 R16 2.64741 -0.01206 -0.03529 0.01157 -0.02373 2.62369 R17 2.05172 -0.00270 -0.00641 -0.00159 -0.00800 2.04372 R18 2.69593 -0.05113 -0.10996 -0.06499 -0.17495 2.52098 R19 1.91033 -0.03177 -0.05859 -0.03465 -0.09324 1.81710 A1 1.86737 -0.00776 -0.03431 0.00425 -0.03016 1.83721 A2 1.91262 0.00083 0.00157 0.00512 0.00661 1.91923 A3 1.91262 0.00083 0.00157 0.00512 0.00661 1.91923 A4 1.92599 0.00280 0.01218 -0.00142 0.01066 1.93666 A5 1.92599 0.00280 0.01218 -0.00142 0.01066 1.93666 A6 1.91857 0.00031 0.00630 -0.01107 -0.00485 1.91373 A7 2.02941 -0.01318 -0.05154 0.01622 -0.03531 1.99409 A8 2.07503 -0.02311 -0.01536 -0.12564 -0.14100 1.93403 A9 2.08339 0.00704 -0.00873 0.06581 0.05709 2.14047 A10 2.12477 0.01607 0.02409 0.05982 0.08391 2.20868 A11 2.05349 -0.00348 -0.03244 0.04230 0.00988 2.06337 A12 2.14676 0.00492 0.04153 -0.05256 -0.01102 2.13574 A13 2.08293 -0.00143 -0.00909 0.01026 0.00115 2.08408 A14 2.09693 0.00122 0.00201 0.00519 0.00719 2.10412 A15 2.08594 -0.00284 -0.00670 -0.01157 -0.01827 2.06767 A16 2.10031 0.00162 0.00469 0.00638 0.01108 2.11139 A17 2.09437 -0.00099 -0.00002 -0.00918 -0.00918 2.08518 A18 2.09184 0.00025 -0.00203 0.00714 0.00510 2.09694 A19 2.09698 0.00074 0.00205 0.00205 0.00408 2.10106 A20 2.10187 0.00205 0.00592 0.00100 0.00695 2.10882 A21 2.09426 -0.00063 -0.00010 -0.00345 -0.00356 2.09070 A22 2.08706 -0.00143 -0.00582 0.00245 -0.00339 2.08367 A23 2.08571 -0.00018 -0.00689 0.01286 0.00598 2.09169 A24 2.10459 0.00226 0.00808 0.00452 0.01260 2.11719 A25 2.09289 -0.00208 -0.00120 -0.01738 -0.01858 2.07431 A26 2.10457 -0.00067 0.00807 -0.02013 -0.01208 2.09248 A27 2.12650 0.00714 0.02546 -0.00423 0.02124 2.14773 A28 2.05212 -0.00647 -0.03352 0.02436 -0.00915 2.04297 A29 1.95984 -0.01974 -0.10670 0.05978 -0.04693 1.91292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05330 -0.00071 -0.00484 0.00362 -0.00119 -1.05449 D3 1.05330 0.00071 0.00484 -0.00362 0.00119 1.05449 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 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 0.051130 0.000450 NO RMS Force 0.011772 0.000300 NO Maximum Displacement 0.588677 0.001800 NO RMS Displacement 0.131251 0.001200 NO Predicted change in Energy=-2.146653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067949 -0.000000 0.255577 2 8 0 0.088716 -0.000000 1.693295 3 6 0 1.328667 0.000000 2.230528 4 6 0 1.261980 0.000000 3.691372 5 6 0 2.462808 0.000000 4.408235 6 6 0 2.456095 0.000000 5.787943 7 6 0 1.239605 0.000000 6.467635 8 6 0 0.040747 -0.000000 5.776025 9 6 0 0.044028 -0.000000 4.387632 10 8 0 -1.142612 -0.000000 3.778069 11 1 0 -1.015656 -0.000000 2.824922 12 1 0 -0.907754 -0.000000 6.295608 13 1 0 1.228360 0.000000 7.550986 14 1 0 3.389337 0.000000 6.336008 15 1 0 3.392087 0.000000 3.856580 16 8 0 2.317984 0.000000 1.564873 17 1 0 -0.984109 -0.000000 -0.015269 18 1 0 0.567360 0.889294 -0.123134 19 1 0 0.567360 -0.889294 -0.123134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437868 0.000000 3 C 2.343040 1.351331 0.000000 4 C 3.637361 2.317079 1.462365 0.000000 5 C 4.793737 3.606551 2.455338 1.398528 0.000000 6 C 6.025804 4.729760 3.731796 2.412784 1.379725 7 C 6.321585 4.911096 4.238043 2.776354 2.395278 8 C 5.520515 4.083011 3.772172 2.416027 2.781587 9 C 4.132124 2.694707 2.510656 1.402920 2.418868 10 O 3.724703 2.421250 2.915837 2.406155 3.660077 11 H 2.788500 1.581207 2.418502 2.436875 3.821857 12 H 6.118331 4.708952 4.639661 3.389659 3.863012 13 H 7.387120 5.967522 5.321404 3.859760 3.376499 14 H 6.928438 5.696391 4.593618 3.394075 2.138870 15 H 4.900726 3.948678 2.627118 2.136504 1.080686 16 O 2.603251 2.232964 1.192412 2.374267 2.847048 17 H 1.086363 2.017460 3.223745 4.334063 5.607907 18 H 1.087969 2.078307 2.628718 3.977914 4.991680 19 H 1.087969 2.078307 2.628718 3.977914 4.991680 6 7 8 9 10 6 C 0.000000 7 C 1.393496 0.000000 8 C 2.415378 1.384046 0.000000 9 C 2.789075 2.399128 1.388396 0.000000 10 O 4.121928 3.592871 2.322104 1.334048 0.000000 11 H 4.564269 4.284339 3.134485 1.888119 0.961566 12 H 3.401941 2.154238 1.081490 2.132196 2.528470 13 H 2.148407 1.083409 2.135629 3.377787 4.456053 14 H 1.082272 2.153758 3.395089 3.871338 5.204000 15 H 2.146217 3.383902 3.862091 3.389914 4.535379 16 O 4.225329 5.019958 4.787443 3.624755 4.107794 17 H 6.746279 6.853681 5.881276 4.521350 3.796649 18 H 6.268892 6.684385 5.989010 4.627282 4.351349 19 H 6.268892 6.684385 5.989010 4.627282 4.351349 11 12 13 14 15 11 H 0.000000 12 H 3.472363 0.000000 13 H 5.231758 2.477691 0.000000 14 H 5.633088 4.297280 2.479112 0.000000 15 H 4.526866 4.943429 4.281396 2.479429 0.000000 16 O 3.563829 5.725840 6.084475 4.889941 2.530932 17 H 2.840366 6.311339 7.883098 7.711403 5.843141 18 H 3.462343 6.645830 7.753701 7.104570 4.960650 19 H 3.462343 6.645830 7.753701 7.104570 4.960650 16 17 18 19 16 O 0.000000 17 H 3.660692 0.000000 18 H 2.589381 1.791517 0.000000 19 H 2.589381 1.791517 1.778588 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 -2.619942 -2.093712 0.000000 2 8 0 -1.323070 -1.472754 0.000000 3 6 0 -1.354496 -0.121788 0.000000 4 6 0 -0.000000 0.429440 0.000000 5 6 0 0.148078 1.820107 0.000000 6 6 0 1.403780 2.391818 0.000000 7 6 0 2.530450 1.571791 0.000000 8 6 0 2.404478 0.193489 0.000000 9 6 0 1.142327 -0.384975 0.000000 10 8 0 1.085746 -1.717822 0.000000 11 1 0 0.167040 -2.001703 0.000000 12 1 0 3.273525 -0.450233 0.000000 13 1 0 3.518932 2.015274 0.000000 14 1 0 1.510637 3.468803 0.000000 15 1 0 -0.742043 2.432943 0.000000 16 8 0 -2.373282 0.497826 0.000000 17 1 0 -2.425302 -3.162496 0.000000 18 1 0 -3.172991 -1.798806 0.889294 19 1 0 -3.172991 -1.798806 -0.889294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3323671 0.8563610 0.6288626 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 601.8281052797 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= 1.65D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998157 0.000000 0.000000 0.060684 Ang= 6.96 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) = -535.518939532 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0032 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 -0.004309019 -0.000000000 -0.004183431 2 8 -0.002063426 -0.000000000 -0.027781131 3 6 -0.003349708 -0.000000000 0.022145213 4 6 0.005851679 -0.000000000 0.002906273 5 6 0.000359240 -0.000000000 0.002619911 6 6 0.004825921 0.000000000 0.000229365 7 6 -0.003385051 -0.000000000 0.001651386 8 6 0.004139785 0.000000000 0.009361766 9 6 -0.000367519 0.000000000 -0.000555305 10 8 -0.020806944 0.000000000 0.019730188 11 1 0.001327102 0.000000000 -0.008255579 12 1 -0.000803628 -0.000000000 -0.000318346 13 1 -0.000150100 0.000000000 0.000366522 14 1 0.000098689 -0.000000000 0.000291019 15 1 0.000564864 -0.000000000 -0.001224390 16 8 0.018420109 0.000000000 -0.014560693 17 1 -0.000238720 -0.000000000 -0.001300873 18 1 -0.000056637 0.000021904 -0.000560947 19 1 -0.000056637 -0.000021904 -0.000560947 ------------------------------------------------------------------- Cartesian Forces: Max 0.027781131 RMS 0.007199931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044926483 RMS 0.011124868 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=-2.15D-02 R= 4.71D-01 Trust test= 4.71D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01289 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09954 Eigenvalues --- 0.10404 0.15795 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.17332 0.19470 Eigenvalues --- 0.22014 0.23300 0.24520 0.25000 0.25000 Eigenvalues --- 0.25730 0.28736 0.29722 0.32363 0.32727 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34858 0.37028 0.38389 0.39180 Eigenvalues --- 0.41176 0.41743 0.41790 0.44410 0.56282 Eigenvalues --- 0.78702 RFO step: Lambda=-1.19473029D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.31051. Iteration 1 RMS(Cart)= 0.14945103 RMS(Int)= 0.00371386 Iteration 2 RMS(Cart)= 0.00707966 RMS(Int)= 0.00003439 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00003406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003406 ClnCor: largest displacement from symmetrization is 3.15D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71718 0.00667 0.02000 -0.02159 -0.00159 2.71559 R2 2.05293 0.00056 0.00101 -0.00057 0.00044 2.05337 R3 2.05596 0.00019 0.00074 -0.00099 -0.00026 2.05571 R4 2.05596 0.00019 0.00074 -0.00099 -0.00026 2.05571 R5 2.55365 0.01984 0.05389 -0.05911 -0.00522 2.54843 R6 2.76347 0.02716 0.02795 0.00980 0.03775 2.80122 R7 2.25333 0.02341 0.02529 -0.01703 0.00827 2.26160 R8 2.64284 0.00669 0.00537 0.00484 0.01026 2.65310 R9 2.65113 0.02917 0.00768 0.03438 0.04213 2.69326 R10 2.60730 0.00033 0.01277 -0.02039 -0.00764 2.59967 R11 2.04220 0.00111 0.00268 -0.00227 0.00040 2.04260 R12 2.63333 -0.00086 0.00826 -0.01530 -0.00712 2.62621 R13 2.04520 0.00023 0.00202 -0.00269 -0.00067 2.04453 R14 2.61547 -0.00275 0.01094 -0.02163 -0.01074 2.60473 R15 2.04735 0.00037 0.00147 -0.00134 0.00014 2.04748 R16 2.62369 0.01122 0.00737 0.01001 0.01739 2.64108 R17 2.04372 0.00055 0.00248 -0.00306 -0.00057 2.04315 R18 2.52098 0.01208 0.05432 -0.07165 -0.01733 2.50366 R19 1.81710 0.00836 0.02895 -0.03551 -0.00656 1.81053 A1 1.83721 0.00163 0.00936 -0.01195 -0.00259 1.83462 A2 1.91923 0.00040 -0.00205 0.00621 0.00416 1.92339 A3 1.91923 0.00040 -0.00205 0.00621 0.00416 1.92339 A4 1.93666 -0.00086 -0.00331 0.00295 -0.00036 1.93630 A5 1.93666 -0.00086 -0.00331 0.00295 -0.00036 1.93630 A6 1.91373 -0.00061 0.00150 -0.00621 -0.00471 1.90902 A7 1.99409 0.01109 0.01097 0.01266 0.02363 2.01772 A8 1.93403 0.04042 0.04378 0.01283 0.05661 1.99064 A9 2.14047 -0.02224 -0.01773 -0.01833 -0.03606 2.10442 A10 2.20868 -0.01819 -0.02606 0.00550 -0.02055 2.18813 A11 2.06337 -0.03334 -0.00307 -0.07702 -0.08015 1.98321 A12 2.13574 0.04493 0.00342 0.10229 0.10565 2.24139 A13 2.08408 -0.01159 -0.00036 -0.02527 -0.02549 2.05858 A14 2.10412 0.01054 -0.00223 0.03434 0.03214 2.13627 A15 2.06767 -0.00605 0.00567 -0.03021 -0.02456 2.04311 A16 2.11139 -0.00449 -0.00344 -0.00413 -0.00758 2.10381 A17 2.08518 0.00003 0.00285 -0.01162 -0.00886 2.07632 A18 2.09694 0.00019 -0.00158 0.00718 0.00564 2.10258 A19 2.10106 -0.00022 -0.00127 0.00444 0.00322 2.10429 A20 2.10882 -0.00026 -0.00216 -0.00178 -0.00407 2.10475 A21 2.09070 0.00028 0.00111 0.00115 0.00233 2.09302 A22 2.08367 -0.00002 0.00105 0.00063 0.00174 2.08541 A23 2.09169 0.00744 -0.00186 0.02645 0.02455 2.11624 A24 2.11719 -0.00304 -0.00391 0.00017 -0.00372 2.11347 A25 2.07431 -0.00440 0.00577 -0.02662 -0.02083 2.05348 A26 2.09248 -0.00616 0.00375 -0.02212 -0.01827 2.07421 A27 2.14773 0.02696 -0.00659 0.07928 0.07264 2.22037 A28 2.04297 -0.02080 0.00284 -0.05716 -0.05436 1.98861 A29 1.91292 -0.00041 0.01457 -0.02520 -0.01063 1.90229 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05449 0.00013 0.00037 -0.00012 0.00025 -1.05424 D3 1.05449 -0.00013 -0.00037 0.00012 -0.00025 1.05424 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.044926 0.000450 NO RMS Force 0.011125 0.000300 NO Maximum Displacement 0.508121 0.001800 NO RMS Displacement 0.151728 0.001200 NO Predicted change in Energy=-9.254012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197081 -0.000000 0.125672 2 8 0 0.105059 -0.000000 1.559750 3 6 0 1.281353 0.000000 2.219274 4 6 0 1.146409 0.000000 3.695462 5 6 0 2.376082 0.000000 4.372961 6 6 0 2.461171 0.000000 5.746012 7 6 0 1.289224 0.000000 6.492932 8 6 0 0.059963 -0.000000 5.869395 9 6 0 -0.046174 -0.000000 4.475833 10 8 0 -1.294414 -0.000000 4.031762 11 1 0 -1.284542 -0.000000 3.073720 12 1 0 -0.856825 -0.000000 6.442514 13 1 0 1.338170 0.000000 7.575307 14 1 0 3.425829 0.000000 6.235890 15 1 0 3.271287 0.000000 3.767196 16 8 0 2.316257 0.000000 1.618215 17 1 0 -0.831619 -0.000000 -0.224277 18 1 0 0.724321 0.887706 -0.216934 19 1 0 0.724321 -0.887706 -0.216934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437027 0.000000 3 C 2.357714 1.348570 0.000000 4 C 3.693863 2.376063 1.482344 0.000000 5 C 4.773626 3.615481 2.415947 1.403958 0.000000 6 C 6.059234 4.803754 3.718851 2.435847 1.375685 7 C 6.460245 5.073315 4.273666 2.801113 2.382338 8 C 5.745359 4.309881 3.849049 2.430298 2.757484 9 C 4.356957 2.920002 2.618090 1.425214 2.424440 10 O 4.181159 2.840663 3.149554 2.463882 3.686320 11 H 3.299422 2.055017 2.704422 2.509201 3.884353 12 H 6.404155 4.976605 4.733663 3.399888 3.838585 13 H 7.536521 6.140643 5.356335 3.884581 3.366345 14 H 6.910831 5.735312 4.553239 3.413141 2.138335 15 H 4.765652 3.859770 2.521091 2.126088 1.080900 16 O 2.592025 2.211971 1.196786 2.384009 2.755396 17 H 1.086595 2.014973 3.230417 4.390553 5.605706 18 H 1.087834 2.080412 2.652058 4.033984 4.958172 19 H 1.087834 2.080412 2.652058 4.033984 4.958172 6 7 8 9 10 6 C 0.000000 7 C 1.389730 0.000000 8 C 2.404375 1.378361 0.000000 9 C 2.810717 2.419085 1.397597 0.000000 10 O 4.128325 3.568269 2.282812 1.324878 0.000000 11 H 4.601251 4.279636 3.102175 1.870689 0.958093 12 H 3.390311 2.146641 1.081187 2.127201 2.450145 13 H 2.146498 1.083482 2.131655 3.394576 4.414433 14 H 1.081918 2.152012 3.385761 3.892635 5.209499 15 H 2.138224 3.370195 3.838208 3.392303 4.573360 16 O 4.130340 4.981733 4.812836 3.707704 4.343058 17 H 6.818124 7.044066 6.158551 4.765287 4.281126 18 H 6.273866 6.791865 6.186500 4.837742 4.786933 19 H 6.273866 6.791865 6.186500 4.837742 4.786933 11 12 13 14 15 11 H 0.000000 12 H 3.395838 0.000000 13 H 5.209886 2.470066 0.000000 14 H 5.673352 4.287636 2.480395 0.000000 15 H 4.608307 4.919211 4.270674 2.473527 0.000000 16 O 3.883845 5.774280 6.036854 4.749113 2.351638 17 H 3.328952 6.666838 8.095770 7.736900 5.724133 18 H 3.956255 6.901904 7.866629 7.051603 4.811273 19 H 3.956255 6.901904 7.866629 7.051603 4.811273 16 17 18 19 16 O 0.000000 17 H 3.647452 0.000000 18 H 2.586514 1.791375 0.000000 19 H 2.586514 1.791375 1.775411 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 -2.623966 -2.259846 0.000000 2 8 0 -1.334274 -1.626016 0.000000 3 6 0 -1.347579 -0.277512 0.000000 4 6 0 0.000000 0.340044 0.000000 5 6 0 -0.024276 1.743792 0.000000 6 6 0 1.124346 2.500876 0.000000 7 6 0 2.355417 1.856040 0.000000 8 6 0 2.426293 0.479502 0.000000 9 6 0 1.270356 -0.306046 0.000000 10 8 0 1.506343 -1.609738 0.000000 11 1 0 0.670437 -2.077931 0.000000 12 1 0 3.379635 -0.030503 0.000000 13 1 0 3.269897 2.437124 0.000000 14 1 0 1.069211 3.581389 0.000000 15 1 0 -0.995194 2.218831 0.000000 16 8 0 -2.383934 0.321041 0.000000 17 1 0 -2.415589 -3.326273 0.000000 18 1 0 -3.183512 -1.973018 0.887706 19 1 0 -3.183512 -1.973018 -0.887706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2444617 0.8230917 0.6045267 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 593.9208151675 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= 1.75D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998968 0.000000 0.000000 -0.045427 Ang= -5.21 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) = -535.519720157 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 -0.002083027 0.000000000 -0.001214093 2 8 -0.016713299 0.000000000 0.003762656 3 6 -0.011876404 0.000000000 0.007564798 4 6 -0.001613254 -0.000000000 0.005805614 5 6 0.001171693 -0.000000000 -0.000408647 6 6 0.003671190 0.000000000 0.001031351 7 6 -0.001330760 -0.000000000 0.004744472 8 6 0.002191901 0.000000000 0.001817888 9 6 0.027150387 0.000000000 0.009801239 10 8 -0.017712444 0.000000000 -0.012038859 11 1 -0.001819347 0.000000000 -0.013056724 12 1 -0.001104394 -0.000000000 0.000151192 13 1 -0.000428871 0.000000000 0.000446106 14 1 0.000450186 -0.000000000 -0.000074643 15 1 0.000307064 -0.000000000 -0.000569551 16 8 0.019322449 0.000000000 -0.005892321 17 1 0.000011337 0.000000000 -0.000976236 18 1 0.000202797 0.000495190 -0.000447120 19 1 0.000202797 -0.000495190 -0.000447120 ------------------------------------------------------------------- Cartesian Forces: Max 0.027150387 RMS 0.006569833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026813706 RMS 0.007270764 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= -7.81D-04 DEPred=-9.25D-03 R= 8.44D-02 Trust test= 8.44D-02 RLast= 1.99D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01275 0.01504 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09916 Eigenvalues --- 0.10399 0.15722 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.17309 0.21783 Eigenvalues --- 0.22111 0.24166 0.24511 0.25000 0.25188 Eigenvalues --- 0.25739 0.28740 0.32044 0.32499 0.34794 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34829 0.35898 0.37264 0.38329 0.40093 Eigenvalues --- 0.41099 0.41763 0.41824 0.47076 0.76310 Eigenvalues --- 0.80636 RFO step: Lambda=-3.75109899D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.52711. Iteration 1 RMS(Cart)= 0.07365795 RMS(Int)= 0.00118291 Iteration 2 RMS(Cart)= 0.00386118 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 ClnCor: largest displacement from symmetrization is 4.87D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71559 0.00297 0.00084 0.01474 0.01558 2.73116 R2 2.05337 0.00030 -0.00023 0.00076 0.00053 2.05390 R3 2.05571 0.00064 0.00013 0.00093 0.00106 2.05677 R4 2.05571 0.00064 0.00013 0.00093 0.00106 2.05677 R5 2.54843 0.01570 0.00275 0.05047 0.05322 2.60165 R6 2.80122 -0.00334 -0.01990 0.02085 0.00095 2.80217 R7 2.26160 0.01967 -0.00436 0.02310 0.01875 2.28034 R8 2.65310 0.00187 -0.00541 0.00339 -0.00203 2.65107 R9 2.69326 -0.01724 -0.02221 0.00333 -0.01889 2.67438 R10 2.59967 0.00490 0.00402 0.00831 0.01234 2.61200 R11 2.04260 0.00057 -0.00021 0.00185 0.00163 2.04424 R12 2.62621 0.00697 0.00375 0.00693 0.01069 2.63690 R13 2.04453 0.00037 0.00035 0.00102 0.00138 2.04591 R14 2.60473 0.00401 0.00566 0.00563 0.01131 2.61604 R15 2.04748 0.00043 -0.00007 0.00065 0.00058 2.04807 R16 2.64108 0.00348 -0.00916 0.00567 -0.00349 2.63758 R17 2.04315 0.00102 0.00030 0.00194 0.00224 2.04539 R18 2.50366 0.02681 0.00913 0.05239 0.06153 2.56518 R19 1.81053 0.01304 0.00346 0.02504 0.02850 1.83903 A1 1.83462 0.00132 0.00137 0.00510 0.00647 1.84109 A2 1.92339 0.00011 -0.00219 -0.00277 -0.00497 1.91842 A3 1.92339 0.00011 -0.00219 -0.00277 -0.00497 1.91842 A4 1.93630 -0.00060 0.00019 -0.00194 -0.00174 1.93455 A5 1.93630 -0.00060 0.00019 -0.00194 -0.00174 1.93455 A6 1.90902 -0.00028 0.00248 0.00416 0.00664 1.91566 A7 2.01772 0.00377 -0.01245 0.00495 -0.00750 2.01022 A8 1.99064 -0.01531 -0.02984 0.03187 0.00203 1.99268 A9 2.10442 0.01287 0.01901 -0.01027 0.00873 2.11315 A10 2.18813 0.00244 0.01083 -0.02160 -0.01077 2.17736 A11 1.98321 0.02087 0.04225 0.00794 0.05020 2.03341 A12 2.24139 -0.02677 -0.05569 -0.00922 -0.06490 2.17649 A13 2.05858 0.00590 0.01344 0.00128 0.01470 2.07328 A14 2.13627 -0.00388 -0.01694 -0.00660 -0.02356 2.11271 A15 2.04311 0.00163 0.01295 0.00879 0.02175 2.06486 A16 2.10381 0.00224 0.00400 -0.00219 0.00182 2.10562 A17 2.07632 -0.00103 0.00467 0.00526 0.00994 2.08626 A18 2.10258 0.00024 -0.00297 -0.00396 -0.00693 2.09564 A19 2.10429 0.00079 -0.00170 -0.00130 -0.00301 2.10128 A20 2.10475 -0.00154 0.00214 0.00003 0.00220 2.10694 A21 2.09302 0.00123 -0.00123 0.00128 0.00004 2.09306 A22 2.08541 0.00031 -0.00092 -0.00131 -0.00224 2.08318 A23 2.11624 -0.00224 -0.01294 -0.00652 -0.01944 2.09680 A24 2.11347 0.00159 0.00196 -0.00262 -0.00066 2.11281 A25 2.05348 0.00065 0.01098 0.00913 0.02010 2.07358 A26 2.07421 0.00279 0.00963 0.00654 0.01617 2.09038 A27 2.22037 -0.02103 -0.03829 -0.01884 -0.05712 2.16324 A28 1.98861 0.01824 0.02866 0.01230 0.04096 2.02956 A29 1.90229 0.00354 0.00560 -0.00111 0.00449 1.90678 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05424 0.00010 -0.00013 -0.00080 -0.00093 -1.05517 D3 1.05424 -0.00010 0.00013 0.00080 0.00093 1.05517 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.026814 0.000450 NO RMS Force 0.007271 0.000300 NO Maximum Displacement 0.287845 0.001800 NO RMS Displacement 0.076801 0.001200 NO Predicted change in Energy=-3.107062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120463 -0.000000 0.154784 2 8 0 0.067872 -0.000000 1.599097 3 6 0 1.291674 0.000000 2.229729 4 6 0 1.211731 0.000000 3.710418 5 6 0 2.431576 0.000000 4.403287 6 6 0 2.466616 0.000000 5.785055 7 6 0 1.270370 0.000000 6.503455 8 6 0 0.051418 -0.000000 5.847276 9 6 0 0.006521 -0.000000 4.452250 10 8 0 -1.229262 -0.000000 3.890579 11 1 0 -1.141198 -0.000000 2.921398 12 1 0 -0.879736 -0.000000 6.399076 13 1 0 1.290475 0.000000 7.587058 14 1 0 3.416991 0.000000 6.303621 15 1 0 3.348004 0.000000 3.828505 16 8 0 2.318761 0.000000 1.596300 17 1 0 -0.915695 -0.000000 -0.173353 18 1 0 0.638186 0.890249 -0.197393 19 1 0 0.638186 -0.890249 -0.197393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445270 0.000000 3 C 2.382673 1.376732 0.000000 4 C 3.719328 2.401269 1.482845 0.000000 5 C 4.836426 3.667503 2.454328 1.402885 0.000000 6 C 6.099540 4.824544 3.744440 2.424635 1.382213 7 C 6.451969 5.049627 4.273779 2.793652 2.399814 8 C 5.692910 4.248211 3.824249 2.431561 2.783928 9 C 4.298976 2.853813 2.567337 1.415220 2.425549 10 O 3.972143 2.633144 3.018864 2.447633 3.696566 11 H 3.040714 1.791740 2.529283 2.481699 3.867907 12 H 6.323889 4.892623 4.700901 3.406335 3.866259 13 H 7.523804 6.111501 5.357329 3.877440 3.382087 14 H 6.976768 5.774872 4.594950 3.404096 2.140634 15 H 4.890116 3.966047 2.604721 2.139533 1.081764 16 O 2.628779 2.250891 1.206706 2.386422 2.809252 17 H 1.086875 2.027062 3.263017 4.428275 5.670084 18 H 1.088397 2.084508 2.666554 4.048763 5.017474 19 H 1.088397 2.084508 2.666554 4.048763 5.017474 6 7 8 9 10 6 C 0.000000 7 C 1.395387 0.000000 8 C 2.415999 1.384346 0.000000 9 C 2.797934 2.409306 1.395748 0.000000 10 O 4.153138 3.615976 2.338547 1.357436 0.000000 11 H 4.606176 4.318193 3.159603 1.913313 0.973173 12 H 3.402219 2.152638 1.082373 2.139061 2.532730 13 H 2.151865 1.083790 2.135909 3.387560 4.473593 14 H 1.082646 2.155903 3.396370 3.880577 5.235498 15 H 2.145911 3.387022 3.865606 3.399200 4.577686 16 O 4.191363 5.017897 4.817845 3.674629 4.225184 17 H 6.851471 7.025571 6.097809 4.716639 4.076012 18 H 6.318654 6.789224 6.137985 4.776057 4.581639 19 H 6.318654 6.789224 6.137985 4.776057 4.581639 11 12 13 14 15 11 H 0.000000 12 H 3.487492 0.000000 13 H 5.261313 2.474090 0.000000 14 H 5.675960 4.297788 2.483804 0.000000 15 H 4.579932 4.947891 4.284875 2.476078 0.000000 16 O 3.705024 5.770358 6.078368 4.833733 2.458064 17 H 3.102957 6.572527 8.067910 7.792520 5.847563 18 H 3.699407 6.827154 7.862296 7.125832 4.933914 19 H 3.699407 6.827154 7.862296 7.125832 4.933914 16 17 18 19 16 O 0.000000 17 H 3.686919 0.000000 18 H 2.614232 1.790996 0.000000 19 H 2.614232 1.790996 1.780498 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 -2.614601 -2.245242 0.000000 2 8 0 -1.317670 -1.607455 0.000000 3 6 0 -1.341924 -0.230937 -0.000000 4 6 0 -0.000000 0.399991 -0.000000 5 6 0 0.032432 1.802501 -0.000000 6 6 0 1.232773 2.487843 -0.000000 7 6 0 2.432083 1.774569 -0.000000 8 6 0 2.431541 0.390223 0.000000 9 6 0 1.224193 -0.310079 0.000000 10 8 0 1.314857 -1.664484 0.000000 11 1 0 0.419577 -2.045982 0.000000 12 1 0 3.358563 -0.168493 0.000000 13 1 0 3.376902 2.305529 -0.000000 14 1 0 1.239331 3.570469 -0.000000 15 1 0 -0.907855 2.337361 -0.000000 16 8 0 -2.386276 0.373602 -0.000000 17 1 0 -2.412815 -3.313221 0.000000 18 1 0 -3.169989 -1.956089 0.890249 19 1 0 -3.169989 -1.956089 -0.890249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2729000 0.8252879 0.6077760 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 593.6374430458 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= 1.75D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999902 -0.000000 0.000000 0.013970 Ang= 1.60 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) = -535.523908073 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 -0.000758339 -0.000000000 0.001812500 2 8 0.003950052 -0.000000000 0.002141185 3 6 0.000364160 -0.000000000 -0.001257686 4 6 -0.004031449 -0.000000000 -0.001643926 5 6 -0.000872059 0.000000000 0.002883710 6 6 0.001959596 -0.000000000 -0.000736277 7 6 -0.001387130 -0.000000000 -0.000113784 8 6 0.002819271 -0.000000000 0.001730496 9 6 -0.003177777 -0.000000000 -0.005547454 10 8 0.002460618 0.000000000 0.001623693 11 1 0.001075789 0.000000000 0.001277512 12 1 -0.000532533 -0.000000000 -0.001010270 13 1 -0.000083683 -0.000000000 0.000005964 14 1 -0.000136960 0.000000000 0.000025780 15 1 -0.000583843 -0.000000000 -0.000963621 16 8 -0.001298522 -0.000000000 0.000363569 17 1 -0.000068231 0.000000000 0.000174404 18 1 0.000150520 -0.000212393 -0.000382898 19 1 0.000150520 0.000212393 -0.000382898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547454 RMS 0.001500239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581678 RMS 0.001165696 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= -4.19D-03 DEPred=-3.11D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.2426D-01 4.5842D-01 Trust test= 1.35D+00 RLast= 1.53D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01283 0.01510 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09959 Eigenvalues --- 0.10389 0.15750 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.17488 0.21709 Eigenvalues --- 0.22043 0.24277 0.24533 0.24983 0.25363 Eigenvalues --- 0.25873 0.28744 0.31921 0.32583 0.34808 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34853 0.36973 0.38383 0.38498 0.40213 Eigenvalues --- 0.41480 0.41780 0.42647 0.49927 0.62913 Eigenvalues --- 0.82923 RFO step: Lambda=-2.69262639D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08003. Iteration 1 RMS(Cart)= 0.01054296 RMS(Int)= 0.00006204 Iteration 2 RMS(Cart)= 0.00010252 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 3.69D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73116 -0.00124 -0.00125 -0.00203 -0.00328 2.72789 R2 2.05390 0.00001 -0.00004 0.00015 0.00011 2.05400 R3 2.05677 0.00002 -0.00009 0.00024 0.00016 2.05693 R4 2.05677 0.00002 -0.00009 0.00024 0.00016 2.05693 R5 2.60165 -0.00458 -0.00426 -0.00571 -0.00997 2.59168 R6 2.80217 -0.00233 -0.00008 -0.00400 -0.00408 2.79809 R7 2.28034 -0.00130 -0.00150 0.00137 -0.00013 2.28021 R8 2.65107 0.00024 0.00016 0.00121 0.00137 2.65244 R9 2.67438 -0.00258 0.00151 -0.00620 -0.00469 2.66968 R10 2.61200 -0.00083 -0.00099 -0.00108 -0.00206 2.60994 R11 2.04424 0.00002 -0.00013 0.00025 0.00012 2.04436 R12 2.63690 0.00052 -0.00086 0.00233 0.00148 2.63837 R13 2.04591 -0.00011 -0.00011 -0.00024 -0.00035 2.04556 R14 2.61604 -0.00067 -0.00091 -0.00124 -0.00215 2.61389 R15 2.04807 0.00000 -0.00005 0.00008 0.00004 2.04810 R16 2.63758 0.00081 0.00028 0.00318 0.00346 2.64104 R17 2.04539 -0.00006 -0.00018 0.00012 -0.00006 2.04533 R18 2.56518 -0.00442 -0.00492 -0.00351 -0.00844 2.55675 R19 1.83903 -0.00118 -0.00228 0.00065 -0.00164 1.83740 A1 1.84109 -0.00041 -0.00052 -0.00109 -0.00161 1.83948 A2 1.91842 0.00053 0.00040 0.00298 0.00338 1.92180 A3 1.91842 0.00053 0.00040 0.00298 0.00338 1.92180 A4 1.93455 -0.00003 0.00014 -0.00064 -0.00050 1.93405 A5 1.93455 -0.00003 0.00014 -0.00064 -0.00050 1.93405 A6 1.91566 -0.00056 -0.00053 -0.00335 -0.00389 1.91177 A7 2.01022 0.00226 0.00060 0.01078 0.01138 2.02159 A8 1.99268 -0.00425 -0.00016 -0.01259 -0.01275 1.97993 A9 2.11315 0.00170 -0.00070 0.00626 0.00556 2.11871 A10 2.17736 0.00255 0.00086 0.00633 0.00719 2.18455 A11 2.03341 -0.00030 -0.00402 0.00034 -0.00367 2.02974 A12 2.17649 0.00023 0.00519 0.00019 0.00539 2.18188 A13 2.07328 0.00007 -0.00118 -0.00054 -0.00172 2.07157 A14 2.11271 0.00139 0.00189 0.00591 0.00780 2.12050 A15 2.06486 -0.00185 -0.00174 -0.00953 -0.01127 2.05359 A16 2.10562 0.00046 -0.00015 0.00362 0.00347 2.10909 A17 2.08626 -0.00133 -0.00080 -0.00515 -0.00595 2.08032 A18 2.09564 0.00075 0.00055 0.00291 0.00346 2.09911 A19 2.10128 0.00057 0.00024 0.00224 0.00248 2.10376 A20 2.10694 -0.00036 -0.00018 -0.00156 -0.00174 2.10521 A21 2.09306 0.00027 -0.00000 0.00161 0.00161 2.09467 A22 2.08318 0.00010 0.00018 -0.00005 0.00013 2.08330 A23 2.09680 0.00117 0.00156 0.00514 0.00669 2.10349 A24 2.11281 0.00058 0.00005 0.00413 0.00418 2.11699 A25 2.07358 -0.00175 -0.00161 -0.00927 -0.01088 2.06270 A26 2.09038 -0.00094 -0.00129 -0.00380 -0.00510 2.08528 A27 2.16324 0.00089 0.00457 0.00080 0.00538 2.16862 A28 2.02956 0.00005 -0.00328 0.00300 -0.00028 2.02928 A29 1.90678 -0.00218 -0.00036 -0.01077 -0.01113 1.89565 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05517 0.00001 0.00007 0.00018 0.00025 -1.05492 D3 1.05517 -0.00001 -0.00007 -0.00018 -0.00025 1.05492 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.004582 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.047915 0.001800 NO RMS Displacement 0.010572 0.001200 NO Predicted change in Energy=-1.780143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114609 -0.000000 0.162788 2 8 0 0.083880 -0.000000 1.605996 3 6 0 1.305330 0.000000 2.229660 4 6 0 1.212175 0.000000 3.707414 5 6 0 2.428928 0.000000 4.407154 6 6 0 2.467329 0.000000 5.787741 7 6 0 1.267910 0.000000 6.502358 8 6 0 0.053404 -0.000000 5.840359 9 6 0 0.006400 -0.000000 4.443573 10 8 0 -1.226295 -0.000000 3.885902 11 1 0 -1.129231 -0.000000 2.918451 12 1 0 -0.882874 -0.000000 6.383355 13 1 0 1.282487 0.000000 7.586070 14 1 0 3.417019 0.000000 6.307179 15 1 0 3.341986 0.000000 3.826917 16 8 0 2.333516 0.000000 1.598148 17 1 0 -0.926945 -0.000000 -0.147998 18 1 0 0.626664 0.889098 -0.200658 19 1 0 0.626664 -0.889098 -0.200658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443535 0.000000 3 C 2.385326 1.371458 0.000000 4 C 3.710663 2.385164 1.480687 0.000000 5 C 4.834327 3.653181 2.450296 1.403611 0.000000 6 C 6.097162 4.813296 3.743017 2.429645 1.381121 7 C 6.443621 5.037489 4.272862 2.795500 2.395380 8 C 5.677901 4.234473 3.821579 2.427387 2.774381 9 C 4.282152 2.838634 2.566832 1.412736 2.422802 10 O 3.957221 2.629549 3.025270 2.444993 3.692202 11 H 3.023378 1.787226 2.530123 2.470758 3.857037 12 H 6.300034 4.874195 4.694829 3.398513 3.856606 13 H 7.514590 6.099012 5.356459 3.879294 3.379325 14 H 6.975633 5.762893 4.591883 3.408829 2.141593 15 H 4.882807 3.943062 2.588280 2.133161 1.081827 16 O 2.642689 2.249649 1.206637 2.388809 2.810626 17 H 1.086933 2.024417 3.261336 4.409085 5.657852 18 H 1.088480 2.085452 2.675356 4.050474 5.026985 19 H 1.088480 2.085452 2.675356 4.050474 5.026985 6 7 8 9 10 6 C 0.000000 7 C 1.396168 0.000000 8 C 2.414498 1.383209 0.000000 9 C 2.804097 2.414541 1.397577 0.000000 10 O 4.154497 3.614817 2.336136 1.352972 0.000000 11 H 4.600877 4.311691 3.152170 1.901488 0.972308 12 H 3.402737 2.154074 1.082341 2.133908 2.520954 13 H 2.153564 1.083810 2.134983 3.391709 4.470485 14 H 1.082464 2.157954 3.395855 3.886560 5.236692 15 H 2.147058 3.385230 3.855998 3.392108 4.568661 16 O 4.191729 5.018645 4.816146 3.675855 4.231556 17 H 6.837696 7.003187 6.068073 4.685473 4.044991 18 H 6.327675 6.792063 6.132945 4.769078 4.574267 19 H 6.327675 6.792063 6.132945 4.769078 4.574267 11 12 13 14 15 11 H 0.000000 12 H 3.473651 0.000000 13 H 5.253861 2.476957 0.000000 14 H 5.670262 4.300568 2.488331 0.000000 15 H 4.562575 4.938099 4.286347 2.481397 0.000000 16 O 3.705916 5.765707 6.079464 4.832076 2.446308 17 H 3.073113 6.531501 8.043470 7.780703 5.832985 18 H 3.688157 6.813107 7.864715 7.136422 4.938099 19 H 3.688157 6.813107 7.864715 7.136422 4.938099 16 17 18 19 16 O 0.000000 17 H 3.698599 0.000000 18 H 2.634301 1.790802 0.000000 19 H 2.634301 1.790802 1.778195 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 -2.610700 -2.240873 0.000000 2 8 0 -1.322922 -1.588630 0.000000 3 6 0 -1.347643 -0.217394 -0.000000 4 6 0 0.000000 0.396032 -0.000000 5 6 0 0.044610 1.798934 -0.000000 6 6 0 1.244598 2.482692 -0.000000 7 6 0 2.439688 1.760857 -0.000000 8 6 0 2.427318 0.377703 0.000000 9 6 0 1.217087 -0.321270 0.000000 10 8 0 1.305325 -1.671362 0.000000 11 1 0 0.406072 -2.041128 0.000000 12 1 0 3.347122 -0.192755 0.000000 13 1 0 3.388963 2.283849 -0.000000 14 1 0 1.255845 3.565097 -0.000000 15 1 0 -0.897120 2.331375 -0.000000 16 8 0 -2.388806 0.392484 -0.000000 17 1 0 -2.394614 -3.306110 0.000000 18 1 0 -3.172399 -1.960180 0.889098 19 1 0 -3.172399 -1.960180 -0.889098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699490 0.8280029 0.6090289 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 594.1499062508 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= 1.76D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002246 Ang= 0.26 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) = -535.524107674 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000257247 -0.000000000 0.000853262 2 8 0.000924261 -0.000000000 0.000054648 3 6 0.000732224 -0.000000000 -0.000379055 4 6 -0.000908816 -0.000000000 -0.000308582 5 6 0.000259357 -0.000000000 0.001255067 6 6 0.000718518 0.000000000 -0.000761292 7 6 -0.000988424 0.000000000 -0.000035657 8 6 0.001008249 0.000000000 0.000788878 9 6 -0.000686116 -0.000000000 -0.001207341 10 8 0.000743865 -0.000000000 0.000287764 11 1 -0.000067490 0.000000000 0.000057834 12 1 -0.000267166 -0.000000000 -0.000221751 13 1 -0.000070556 -0.000000000 -0.000004408 14 1 -0.000078885 -0.000000000 -0.000031400 15 1 -0.000050166 -0.000000000 -0.000358580 16 8 -0.001270480 -0.000000000 0.000100117 17 1 0.000053591 0.000000000 -0.000063636 18 1 0.000102641 0.000044727 -0.000012933 19 1 0.000102641 -0.000044727 -0.000012933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270480 RMS 0.000479413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194142 RMS 0.000321333 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= -2.00D-04 DEPred=-1.78D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 7.1352D-01 1.0929D-01 Trust test= 1.12D+00 RLast= 3.64D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01282 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09909 Eigenvalues --- 0.10381 0.14580 0.15938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16089 0.18205 0.20943 Eigenvalues --- 0.22022 0.24298 0.24575 0.24913 0.25384 Eigenvalues --- 0.26740 0.28759 0.31998 0.32924 0.34760 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34818 Eigenvalues --- 0.34874 0.36871 0.37387 0.38386 0.39983 Eigenvalues --- 0.41295 0.41863 0.43327 0.50259 0.57513 Eigenvalues --- 0.81710 RFO step: Lambda=-1.82016185D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.18521. Iteration 1 RMS(Cart)= 0.00262167 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 5.20D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72789 -0.00076 -0.00061 -0.00212 -0.00273 2.72516 R2 2.05400 -0.00003 0.00002 -0.00010 -0.00008 2.05392 R3 2.05693 0.00009 0.00003 0.00030 0.00033 2.05726 R4 2.05693 0.00009 0.00003 0.00030 0.00033 2.05726 R5 2.59168 -0.00119 -0.00185 -0.00174 -0.00358 2.58810 R6 2.79809 -0.00051 -0.00076 -0.00039 -0.00114 2.79695 R7 2.28021 -0.00114 -0.00002 -0.00135 -0.00137 2.27884 R8 2.65244 0.00038 0.00025 0.00110 0.00135 2.65379 R9 2.66968 -0.00056 -0.00087 -0.00052 -0.00139 2.66829 R10 2.60994 -0.00053 -0.00038 -0.00119 -0.00157 2.60837 R11 2.04436 0.00015 0.00002 0.00051 0.00053 2.04489 R12 2.63837 0.00067 0.00027 0.00172 0.00200 2.64037 R13 2.04556 -0.00008 -0.00006 -0.00024 -0.00031 2.04525 R14 2.61389 -0.00053 -0.00040 -0.00135 -0.00175 2.61214 R15 2.04810 -0.00001 0.00001 -0.00002 -0.00001 2.04809 R16 2.64104 0.00027 0.00064 0.00064 0.00128 2.64232 R17 2.04533 0.00012 -0.00001 0.00044 0.00043 2.04576 R18 2.55675 -0.00076 -0.00156 -0.00017 -0.00174 2.55501 R19 1.83740 -0.00006 -0.00030 0.00043 0.00013 1.83752 A1 1.83948 0.00016 -0.00030 0.00192 0.00162 1.84110 A2 1.92180 -0.00006 0.00063 -0.00101 -0.00038 1.92142 A3 1.92180 -0.00006 0.00063 -0.00101 -0.00038 1.92142 A4 1.93405 0.00001 -0.00009 0.00027 0.00018 1.93423 A5 1.93405 0.00001 -0.00009 0.00027 0.00018 1.93423 A6 1.91177 -0.00006 -0.00072 -0.00040 -0.00112 1.91065 A7 2.02159 -0.00031 0.00211 -0.00240 -0.00030 2.02130 A8 1.97993 -0.00077 -0.00236 -0.00043 -0.00279 1.97714 A9 2.11871 -0.00028 0.00103 -0.00257 -0.00154 2.11717 A10 2.18455 0.00105 0.00133 0.00300 0.00433 2.18888 A11 2.02974 0.00025 -0.00068 0.00080 0.00012 2.02986 A12 2.18188 -0.00040 0.00100 -0.00128 -0.00028 2.18159 A13 2.07157 0.00015 -0.00032 0.00048 0.00017 2.07174 A14 2.12050 0.00007 0.00144 -0.00018 0.00126 2.12177 A15 2.05359 -0.00037 -0.00209 -0.00141 -0.00350 2.05009 A16 2.10909 0.00030 0.00064 0.00159 0.00223 2.11133 A17 2.08032 -0.00021 -0.00110 -0.00026 -0.00136 2.07895 A18 2.09911 0.00011 0.00064 0.00012 0.00076 2.09987 A19 2.10376 0.00010 0.00046 0.00014 0.00060 2.10436 A20 2.10521 0.00000 -0.00032 0.00017 -0.00016 2.10505 A21 2.09467 0.00007 0.00030 0.00039 0.00069 2.09536 A22 2.08330 -0.00007 0.00002 -0.00056 -0.00053 2.08277 A23 2.10349 0.00017 0.00124 0.00031 0.00155 2.10504 A24 2.11699 0.00025 0.00077 0.00130 0.00208 2.11906 A25 2.06270 -0.00042 -0.00201 -0.00161 -0.00363 2.05908 A26 2.08528 -0.00019 -0.00094 -0.00052 -0.00147 2.08382 A27 2.16862 0.00020 0.00100 0.00077 0.00177 2.17039 A28 2.02928 -0.00001 -0.00005 -0.00025 -0.00030 2.02898 A29 1.89565 0.00011 -0.00206 0.00296 0.00090 1.89655 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05492 0.00007 0.00005 0.00090 0.00094 -1.05398 D3 1.05492 -0.00007 -0.00005 -0.00090 -0.00094 1.05398 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.001194 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.009103 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-1.422927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114176 -0.000000 0.167281 2 8 0 0.085934 -0.000000 1.609095 3 6 0 1.306938 0.000000 2.229458 4 6 0 1.212653 0.000000 3.706533 5 6 0 2.429391 0.000000 4.407732 6 6 0 2.468263 0.000000 5.787472 7 6 0 1.267219 0.000000 6.501424 8 6 0 0.054292 -0.000000 5.838460 9 6 0 0.006717 -0.000000 4.441014 10 8 0 -1.225528 -0.000000 3.884579 11 1 0 -1.130002 -0.000000 2.916907 12 1 0 -0.883934 -0.000000 6.378538 13 1 0 1.279962 0.000000 7.585153 14 1 0 3.417601 0.000000 6.307215 15 1 0 3.341181 0.000000 3.824979 16 8 0 2.332262 0.000000 1.594689 17 1 0 -0.927361 -0.000000 -0.143404 18 1 0 0.626596 0.888889 -0.196688 19 1 0 0.626596 -0.888889 -0.196688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442090 0.000000 3 C 2.382279 1.369563 0.000000 4 C 3.705800 2.380912 1.480081 0.000000 5 C 4.831318 3.650227 2.450464 1.404325 0.000000 6 C 6.093297 4.809816 3.742745 2.430404 1.380288 7 C 6.438235 5.032924 4.272151 2.795424 2.394617 8 C 5.671495 4.229484 3.820212 2.426296 2.772738 9 C 4.275083 2.833027 2.565454 1.412000 2.422902 10 O 3.951342 2.626359 3.025361 2.444673 3.692170 11 H 3.018016 1.785742 2.532047 2.472153 3.858994 12 H 6.290941 4.867056 4.691992 3.396364 3.855153 13 H 7.508920 6.094176 5.355763 3.879204 3.378934 14 H 6.972188 5.759544 4.591623 3.409596 2.141167 15 H 4.877737 3.937865 2.585311 2.131821 1.082110 16 O 2.637689 2.246375 1.205911 2.390274 2.814718 17 H 1.086888 2.024356 3.259228 4.404733 5.655140 18 H 1.088656 2.084056 2.671923 4.045827 5.024029 19 H 1.088656 2.084056 2.671923 4.045827 5.024029 6 7 8 9 10 6 C 0.000000 7 C 1.397224 0.000000 8 C 2.414509 1.382285 0.000000 9 C 2.805737 2.415400 1.398256 0.000000 10 O 4.155129 3.614093 2.335721 1.352053 0.000000 11 H 4.603005 4.312242 3.152464 1.901323 0.972375 12 H 3.403908 2.154661 1.082568 2.132431 2.517244 13 H 2.154929 1.083804 2.133823 3.392163 4.468974 14 H 1.082301 2.159134 3.395817 3.888038 5.237157 15 H 2.147874 3.385952 3.854574 3.390892 4.567098 16 O 4.194987 5.020992 4.816507 3.675557 4.231013 17 H 6.834146 6.997851 6.061876 4.678609 4.039003 18 H 6.323925 6.787137 6.127044 4.762630 4.569160 19 H 6.323925 6.787137 6.127044 4.762630 4.569160 11 12 13 14 15 11 H 0.000000 12 H 3.470366 0.000000 13 H 5.253613 2.477573 0.000000 14 H 5.672291 4.302127 2.490508 0.000000 15 H 4.562463 4.936827 4.288069 2.483412 0.000000 16 O 3.706148 5.764471 6.082187 4.835893 2.447879 17 H 3.067012 6.522086 8.037591 7.777479 5.828251 18 H 3.683780 6.804808 7.859648 7.133063 4.932839 19 H 3.683780 6.804808 7.859648 7.133063 4.932839 16 17 18 19 16 O 0.000000 17 H 3.694065 0.000000 18 H 2.628394 1.791018 0.000000 19 H 2.628394 1.791018 1.777779 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 -2.609591 -2.235317 -0.000000 2 8 0 -1.323207 -1.583520 -0.000000 3 6 0 -1.348518 -0.214191 -0.000000 4 6 0 0.000000 0.395841 0.000000 5 6 0 0.048069 1.799344 0.000000 6 6 0 1.248141 2.481268 0.000000 7 6 0 2.442291 1.755845 0.000000 8 6 0 2.426195 0.373653 0.000000 9 6 0 1.214573 -0.324267 0.000000 10 8 0 1.301610 -1.673516 0.000000 11 1 0 0.402314 -2.043356 -0.000000 12 1 0 3.343456 -0.201313 0.000000 13 1 0 3.393248 2.275760 0.000000 14 1 0 1.261492 3.563487 0.000000 15 1 0 -0.894466 2.330936 0.000000 16 8 0 -2.390272 0.393238 -0.000000 17 1 0 -2.395067 -3.300823 -0.000000 18 1 0 -3.171488 -1.953682 0.888889 19 1 0 -3.171488 -1.953682 -0.888889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2709161 0.8289828 0.6096275 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 594.4062662421 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= 1.76D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000733 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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) = -535.524120386 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000007563 0.000000000 0.000073070 2 8 -0.000528439 0.000000000 -0.000253427 3 6 0.000133031 -0.000000000 0.000312929 4 6 -0.000026126 0.000000000 -0.000015709 5 6 0.000182589 0.000000000 0.000193323 6 6 0.000044951 0.000000000 -0.000230368 7 6 -0.000209265 0.000000000 -0.000019522 8 6 0.000041737 0.000000000 0.000234051 9 6 -0.000117900 -0.000000000 -0.000437482 10 8 0.000141849 0.000000000 0.000088079 11 1 0.000073329 0.000000000 0.000175049 12 1 -0.000018361 -0.000000000 -0.000010828 13 1 0.000027811 -0.000000000 -0.000002467 14 1 -0.000020195 -0.000000000 0.000039438 15 1 -0.000001597 0.000000000 -0.000041893 16 8 0.000289671 0.000000000 0.000045189 17 1 0.000007851 -0.000000000 -0.000015044 18 1 -0.000006686 -0.000012072 -0.000067193 19 1 -0.000006686 0.000012072 -0.000067193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528439 RMS 0.000136479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634824 RMS 0.000104008 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= -1.27D-05 DEPred=-1.42D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 7.1352D-01 3.3650D-02 Trust test= 8.93D-01 RLast= 1.12D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01282 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09914 Eigenvalues --- 0.10371 0.13290 0.15911 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16194 0.18236 0.21586 Eigenvalues --- 0.22028 0.24151 0.24604 0.25081 0.25262 Eigenvalues --- 0.26984 0.28789 0.32499 0.33884 0.34809 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34860 Eigenvalues --- 0.35005 0.36442 0.37646 0.38455 0.40060 Eigenvalues --- 0.41492 0.41794 0.44129 0.48228 0.58611 Eigenvalues --- 0.81879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.43734051D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98992 0.01008 Iteration 1 RMS(Cart)= 0.00071292 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.52D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72516 0.00008 0.00003 -0.00000 0.00003 2.72518 R2 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R3 2.05726 0.00001 -0.00000 0.00005 0.00005 2.05731 R4 2.05726 0.00001 -0.00000 0.00005 0.00005 2.05731 R5 2.58810 0.00063 0.00004 0.00145 0.00149 2.58959 R6 2.79695 -0.00004 0.00001 -0.00030 -0.00029 2.79666 R7 2.27884 0.00022 0.00001 0.00017 0.00019 2.27903 R8 2.65379 0.00012 -0.00001 0.00038 0.00037 2.65416 R9 2.66829 -0.00005 0.00001 -0.00024 -0.00023 2.66807 R10 2.60837 -0.00012 0.00002 -0.00038 -0.00036 2.60800 R11 2.04489 0.00002 -0.00001 0.00010 0.00010 2.04499 R12 2.64037 0.00011 -0.00002 0.00042 0.00040 2.64077 R13 2.04525 0.00000 0.00000 -0.00002 -0.00001 2.04524 R14 2.61214 -0.00013 0.00002 -0.00040 -0.00038 2.61176 R15 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R16 2.64232 0.00013 -0.00001 0.00039 0.00037 2.64269 R17 2.04576 0.00001 -0.00000 0.00006 0.00006 2.04582 R18 2.55501 -0.00030 0.00002 -0.00105 -0.00103 2.55398 R19 1.83752 -0.00017 -0.00000 -0.00037 -0.00037 1.83715 A1 1.84110 -0.00001 -0.00002 0.00003 0.00002 1.84112 A2 1.92142 0.00009 0.00000 0.00048 0.00048 1.92190 A3 1.92142 0.00009 0.00000 0.00048 0.00048 1.92190 A4 1.93423 -0.00005 -0.00000 -0.00029 -0.00029 1.93394 A5 1.93423 -0.00005 -0.00000 -0.00029 -0.00029 1.93394 A6 1.91065 -0.00006 0.00001 -0.00038 -0.00037 1.91029 A7 2.02130 0.00016 0.00000 0.00053 0.00054 2.02183 A8 1.97714 0.00012 0.00003 0.00005 0.00008 1.97721 A9 2.11717 0.00016 0.00002 0.00053 0.00055 2.11771 A10 2.18888 -0.00028 -0.00004 -0.00058 -0.00062 2.18826 A11 2.02986 -0.00004 -0.00000 0.00003 0.00003 2.02988 A12 2.18159 0.00003 0.00000 -0.00016 -0.00015 2.18144 A13 2.07174 0.00001 -0.00000 0.00013 0.00012 2.07186 A14 2.12177 -0.00005 -0.00001 -0.00018 -0.00020 2.12157 A15 2.05009 -0.00001 0.00004 -0.00034 -0.00031 2.04979 A16 2.11133 0.00006 -0.00002 0.00052 0.00050 2.11183 A17 2.07895 0.00005 0.00001 0.00008 0.00010 2.07905 A18 2.09987 0.00002 -0.00001 0.00022 0.00021 2.10008 A19 2.10436 -0.00007 -0.00001 -0.00030 -0.00031 2.10405 A20 2.10505 0.00002 0.00000 0.00009 0.00009 2.10515 A21 2.09536 -0.00004 -0.00001 -0.00017 -0.00017 2.09519 A22 2.08277 0.00002 0.00001 0.00008 0.00008 2.08285 A23 2.10504 -0.00005 -0.00002 -0.00012 -0.00013 2.10491 A24 2.11906 0.00004 -0.00002 0.00038 0.00036 2.11942 A25 2.05908 0.00001 0.00004 -0.00026 -0.00023 2.05885 A26 2.08382 0.00002 0.00001 -0.00000 0.00001 2.08383 A27 2.17039 0.00010 -0.00002 0.00038 0.00037 2.17076 A28 2.02898 -0.00012 0.00000 -0.00038 -0.00038 2.02860 A29 1.89655 -0.00017 -0.00001 -0.00087 -0.00088 1.89567 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05398 -0.00002 -0.00001 -0.00007 -0.00008 -1.05406 D3 1.05398 0.00002 0.00001 0.00007 0.00008 1.05406 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.000635 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002654 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.218680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113508 -0.000000 0.166973 2 8 0 0.085799 -0.000000 1.608810 3 6 0 1.307402 0.000000 2.229733 4 6 0 1.212994 0.000000 3.706647 5 6 0 2.429817 0.000000 4.408086 6 6 0 2.468251 0.000000 5.787646 7 6 0 1.266874 0.000000 6.501446 8 6 0 0.054208 -0.000000 5.838428 9 6 0 0.006982 -0.000000 4.440772 10 8 0 -1.224833 -0.000000 3.884713 11 1 0 -1.128597 -0.000000 2.917309 12 1 0 -0.884307 -0.000000 6.378069 13 1 0 1.279571 0.000000 7.585174 14 1 0 3.417310 0.000000 6.307884 15 1 0 3.341542 0.000000 3.825134 16 8 0 2.333264 0.000000 1.595645 17 1 0 -0.928133 -0.000000 -0.143341 18 1 0 0.625652 0.888795 -0.197689 19 1 0 0.625652 -0.888795 -0.197689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442104 0.000000 3 C 2.383352 1.370350 0.000000 4 C 3.706503 2.381488 1.479928 0.000000 5 C 4.832425 3.651077 2.450517 1.404519 0.000000 6 C 6.093996 4.810275 3.742501 2.430273 1.380096 7 C 6.438618 5.033172 4.271905 2.795318 2.394701 8 C 5.671766 4.229736 3.820102 2.426372 2.772977 9 C 4.275127 2.833058 2.565109 1.411880 2.423056 10 O 3.951297 2.626307 3.025091 2.444322 3.691935 11 H 3.017809 1.785196 2.531176 2.471054 3.858074 12 H 6.290735 4.866922 4.691724 3.396346 3.855419 13 H 7.509288 6.094425 5.355513 3.879099 3.378899 14 H 6.973228 5.760231 4.591626 3.409611 2.141116 15 H 4.878765 3.938522 2.585155 2.131843 1.082162 16 O 2.639777 2.247504 1.206010 2.389839 2.814097 17 H 1.086881 2.024375 3.260230 4.405319 5.656087 18 H 1.088681 2.084427 2.673410 4.047069 5.025747 19 H 1.088681 2.084427 2.673410 4.047069 5.025747 6 7 8 9 10 6 C 0.000000 7 C 1.397433 0.000000 8 C 2.414578 1.382082 0.000000 9 C 2.805693 2.415306 1.398454 0.000000 10 O 4.154519 3.613294 2.335155 1.351507 0.000000 11 H 4.601756 4.310953 3.151503 1.900127 0.972179 12 H 3.404152 2.154716 1.082599 2.132490 2.516501 13 H 2.155010 1.083802 2.133690 3.392159 4.468271 14 H 1.082294 2.159130 3.395710 3.887987 5.236530 15 H 2.148043 3.386280 3.854857 3.390914 4.566763 16 O 4.194174 5.020365 4.816151 3.675097 4.230826 17 H 6.834621 6.997946 6.061894 4.678519 4.038967 18 H 6.325296 6.788190 6.127905 4.763196 4.569492 19 H 6.325296 6.788190 6.127905 4.763196 4.569492 11 12 13 14 15 11 H 0.000000 12 H 3.469371 0.000000 13 H 5.252451 2.477796 0.000000 14 H 5.671091 4.302189 2.490260 0.000000 15 H 4.561391 4.937132 4.288312 2.483906 0.000000 16 O 3.705574 5.764056 6.081507 4.835323 2.446885 17 H 3.067208 6.521557 8.037655 7.778251 5.829144 18 H 3.683824 6.805183 7.860695 7.134830 4.934483 19 H 3.683824 6.805183 7.860695 7.134830 4.934483 16 17 18 19 16 O 0.000000 17 H 3.696050 0.000000 18 H 2.630959 1.790854 0.000000 19 H 2.630959 1.790854 1.777589 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 -2.609931 -2.235800 -0.000000 2 8 0 -1.323666 -1.583736 -0.000000 3 6 0 -1.348535 -0.213611 0.000000 4 6 0 -0.000000 0.396010 0.000000 5 6 0 0.048476 1.799693 0.000000 6 6 0 1.248709 2.480945 0.000000 7 6 0 2.442760 1.754955 0.000000 8 6 0 2.426263 0.372971 -0.000000 9 6 0 1.214174 -0.324536 -0.000000 10 8 0 1.301115 -1.673243 -0.000000 11 1 0 0.401661 -2.042181 -0.000000 12 1 0 3.343176 -0.202608 -0.000000 13 1 0 3.393824 2.274670 0.000000 14 1 0 1.262810 3.563147 0.000000 15 1 0 -0.894114 2.331291 0.000000 16 8 0 -2.389839 0.394786 0.000000 17 1 0 -2.395209 -3.301260 -0.000000 18 1 0 -3.172264 -1.954639 0.888795 19 1 0 -3.172264 -1.954639 -0.888795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706965 0.8289657 0.6096019 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 594.3888205976 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= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000107 Ang= 0.01 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) = -535.524121520 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.000048513 -0.000000000 0.000051122 2 8 -0.000080271 -0.000000000 -0.000085593 3 6 0.000106931 -0.000000000 0.000066435 4 6 -0.000036902 0.000000000 -0.000018186 5 6 0.000090365 -0.000000000 0.000040676 6 6 -0.000006071 0.000000000 -0.000083046 7 6 -0.000067378 0.000000000 0.000004880 8 6 0.000022054 0.000000000 0.000115701 9 6 0.000119082 -0.000000000 -0.000004645 10 8 -0.000090662 0.000000000 -0.000009548 11 1 -0.000050044 0.000000000 -0.000090148 12 1 0.000012473 0.000000000 -0.000002710 13 1 0.000028532 -0.000000000 0.000001412 14 1 -0.000005662 0.000000000 0.000026216 15 1 -0.000016271 -0.000000000 0.000014492 16 8 -0.000066028 0.000000000 -0.000012373 17 1 -0.000004528 -0.000000000 -0.000002368 18 1 -0.000002067 0.000006073 -0.000006159 19 1 -0.000002067 -0.000006073 -0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119082 RMS 0.000044225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168958 RMS 0.000034462 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= -1.13D-06 DEPred=-1.22D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-03 DXNew= 7.1352D-01 8.4530D-03 Trust test= 9.30D-01 RLast= 2.82D-03 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.00369 Eigenvalues --- 0.01282 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09927 Eigenvalues --- 0.10369 0.12964 0.15850 0.15939 0.16000 Eigenvalues --- 0.16000 0.16004 0.16114 0.18675 0.21657 Eigenvalues --- 0.22012 0.23729 0.24637 0.24871 0.25119 Eigenvalues --- 0.27571 0.28351 0.31329 0.34639 0.34772 Eigenvalues --- 0.34811 0.34812 0.34812 0.34813 0.34850 Eigenvalues --- 0.35747 0.36426 0.38357 0.38643 0.40175 Eigenvalues --- 0.41431 0.42040 0.45540 0.52501 0.58105 Eigenvalues --- 0.83297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.55582431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01106 -0.01075 -0.00031 Iteration 1 RMS(Cart)= 0.00028120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.53D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72518 -0.00004 -0.00000 -0.00011 -0.00011 2.72507 R2 2.05391 0.00001 -0.00000 0.00001 0.00001 2.05392 R3 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R4 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R5 2.58959 0.00006 0.00002 0.00023 0.00025 2.58984 R6 2.79666 -0.00001 -0.00000 -0.00012 -0.00012 2.79654 R7 2.27903 -0.00005 0.00000 -0.00006 -0.00006 2.27897 R8 2.65416 0.00006 0.00000 0.00014 0.00014 2.65430 R9 2.66807 0.00002 -0.00000 -0.00002 -0.00003 2.66804 R10 2.60800 -0.00004 -0.00000 -0.00013 -0.00013 2.60787 R11 2.04499 -0.00002 0.00000 -0.00005 -0.00005 2.04494 R12 2.64077 0.00001 0.00000 0.00005 0.00005 2.64082 R13 2.04524 0.00001 -0.00000 0.00002 0.00002 2.04526 R14 2.61176 -0.00003 -0.00000 -0.00010 -0.00010 2.61165 R15 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R16 2.64269 0.00010 0.00000 0.00024 0.00024 2.64294 R17 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04578 R18 2.55398 0.00017 -0.00001 0.00030 0.00029 2.55426 R19 1.83715 0.00008 -0.00000 0.00013 0.00013 1.83728 A1 1.84112 -0.00000 0.00000 -0.00008 -0.00008 1.84104 A2 1.92190 0.00001 0.00001 0.00010 0.00011 1.92201 A3 1.92190 0.00001 0.00001 0.00010 0.00011 1.92201 A4 1.93394 -0.00001 -0.00000 -0.00006 -0.00007 1.93387 A5 1.93394 -0.00001 -0.00000 -0.00006 -0.00007 1.93387 A6 1.91029 0.00000 -0.00000 -0.00000 -0.00001 1.91028 A7 2.02183 -0.00009 0.00001 -0.00028 -0.00027 2.02156 A8 1.97721 0.00006 -0.00000 0.00015 0.00015 1.97736 A9 2.11771 -0.00008 0.00001 -0.00021 -0.00020 2.11751 A10 2.18826 0.00002 -0.00001 0.00006 0.00005 2.18831 A11 2.02988 -0.00002 0.00000 -0.00004 -0.00004 2.02984 A12 2.18144 0.00002 -0.00000 -0.00001 -0.00001 2.18143 A13 2.07186 0.00000 0.00000 0.00005 0.00005 2.07191 A14 2.12157 -0.00001 -0.00000 -0.00009 -0.00009 2.12148 A15 2.04979 0.00001 -0.00000 0.00002 0.00001 2.04980 A16 2.11183 0.00000 0.00001 0.00007 0.00008 2.11190 A17 2.07905 0.00003 0.00000 0.00010 0.00010 2.07915 A18 2.10008 0.00001 0.00000 0.00012 0.00012 2.10020 A19 2.10405 -0.00004 -0.00000 -0.00022 -0.00022 2.10383 A20 2.10515 0.00001 0.00000 0.00002 0.00002 2.10516 A21 2.09519 -0.00003 -0.00000 -0.00019 -0.00019 2.09499 A22 2.08285 0.00003 0.00000 0.00018 0.00018 2.08303 A23 2.10491 -0.00001 -0.00000 -0.00004 -0.00004 2.10487 A24 2.11942 -0.00000 0.00000 0.00003 0.00003 2.11946 A25 2.05885 0.00001 -0.00000 0.00001 0.00001 2.05886 A26 2.08383 -0.00002 -0.00000 -0.00003 -0.00003 2.08379 A27 2.17076 0.00002 0.00000 0.00008 0.00008 2.17084 A28 2.02860 -0.00000 -0.00000 -0.00004 -0.00005 2.02855 A29 1.89567 0.00011 -0.00001 0.00043 0.00042 1.89609 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05406 -0.00001 -0.00000 -0.00007 -0.00007 -1.05413 D3 1.05406 0.00001 0.00000 0.00007 0.00007 1.05413 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.277916D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4421 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4799 -DE/DX = 0.0 ! ! R7 R(3,16) 1.206 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4119 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3801 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0822 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3974 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3821 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0001 ! ! R17 R(8,12) 1.0826 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3515 -DE/DX = 0.0002 ! ! R19 R(10,11) 0.9722 -DE/DX = 0.0001 ! ! A1 A(2,1,17) 105.4883 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1168 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.1168 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.8064 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8064 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.4513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8426 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 113.286 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.3361 -DE/DX = -0.0001 ! ! A10 A(4,3,16) 125.3778 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.3038 -DE/DX = 0.0 ! ! A12 A(3,4,9) 124.9873 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.7089 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.5572 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.444 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.9988 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1209 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.3257 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.5534 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6159 -DE/DX = 0.0 ! ! A21 A(6,7,13) 120.0455 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.3386 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.6026 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.434 -DE/DX = 0.0 ! ! A25 A(9,8,12) 117.9634 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.3946 -DE/DX = 0.0 ! ! A27 A(4,9,10) 124.3751 -DE/DX = 0.0 ! ! A28 A(8,9,10) 116.2303 -DE/DX = 0.0 ! ! A29 A(9,10,11) 108.6141 -DE/DX = 0.0001 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.3933 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.3933 -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) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 180.0 -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 0.113508 -0.000000 0.166973 2 8 0 0.085799 -0.000000 1.608810 3 6 0 1.307402 0.000000 2.229733 4 6 0 1.212994 0.000000 3.706647 5 6 0 2.429817 0.000000 4.408086 6 6 0 2.468251 0.000000 5.787646 7 6 0 1.266874 0.000000 6.501446 8 6 0 0.054208 -0.000000 5.838428 9 6 0 0.006982 -0.000000 4.440772 10 8 0 -1.224833 -0.000000 3.884713 11 1 0 -1.128597 -0.000000 2.917309 12 1 0 -0.884307 -0.000000 6.378069 13 1 0 1.279571 0.000000 7.585174 14 1 0 3.417310 0.000000 6.307884 15 1 0 3.341542 0.000000 3.825134 16 8 0 2.333264 0.000000 1.595645 17 1 0 -0.928133 -0.000000 -0.143341 18 1 0 0.625652 0.888795 -0.197689 19 1 0 0.625652 -0.888795 -0.197689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442104 0.000000 3 C 2.383352 1.370350 0.000000 4 C 3.706503 2.381488 1.479928 0.000000 5 C 4.832425 3.651077 2.450517 1.404519 0.000000 6 C 6.093996 4.810275 3.742501 2.430273 1.380096 7 C 6.438618 5.033172 4.271905 2.795318 2.394701 8 C 5.671766 4.229736 3.820102 2.426372 2.772977 9 C 4.275127 2.833058 2.565109 1.411880 2.423056 10 O 3.951297 2.626307 3.025091 2.444322 3.691935 11 H 3.017809 1.785196 2.531176 2.471054 3.858074 12 H 6.290735 4.866922 4.691724 3.396346 3.855419 13 H 7.509288 6.094425 5.355513 3.879099 3.378899 14 H 6.973228 5.760231 4.591626 3.409611 2.141116 15 H 4.878765 3.938522 2.585155 2.131843 1.082162 16 O 2.639777 2.247504 1.206010 2.389839 2.814097 17 H 1.086881 2.024375 3.260230 4.405319 5.656087 18 H 1.088681 2.084427 2.673410 4.047069 5.025747 19 H 1.088681 2.084427 2.673410 4.047069 5.025747 6 7 8 9 10 6 C 0.000000 7 C 1.397433 0.000000 8 C 2.414578 1.382082 0.000000 9 C 2.805693 2.415306 1.398454 0.000000 10 O 4.154519 3.613294 2.335155 1.351507 0.000000 11 H 4.601756 4.310953 3.151503 1.900127 0.972179 12 H 3.404152 2.154716 1.082599 2.132490 2.516501 13 H 2.155010 1.083802 2.133690 3.392159 4.468271 14 H 1.082294 2.159130 3.395710 3.887987 5.236530 15 H 2.148043 3.386280 3.854857 3.390914 4.566763 16 O 4.194174 5.020365 4.816151 3.675097 4.230826 17 H 6.834621 6.997946 6.061894 4.678519 4.038967 18 H 6.325296 6.788190 6.127905 4.763196 4.569492 19 H 6.325296 6.788190 6.127905 4.763196 4.569492 11 12 13 14 15 11 H 0.000000 12 H 3.469371 0.000000 13 H 5.252451 2.477796 0.000000 14 H 5.671091 4.302189 2.490260 0.000000 15 H 4.561391 4.937132 4.288312 2.483906 0.000000 16 O 3.705574 5.764056 6.081507 4.835323 2.446885 17 H 3.067208 6.521557 8.037655 7.778251 5.829144 18 H 3.683824 6.805183 7.860695 7.134830 4.934483 19 H 3.683824 6.805183 7.860695 7.134830 4.934483 16 17 18 19 16 O 0.000000 17 H 3.696050 0.000000 18 H 2.630959 1.790854 0.000000 19 H 2.630959 1.790854 1.777589 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 -2.609931 -2.235800 -0.000000 2 8 0 -1.323666 -1.583736 -0.000000 3 6 0 -1.348535 -0.213611 0.000000 4 6 0 0.000000 0.396010 0.000000 5 6 0 0.048476 1.799693 0.000000 6 6 0 1.248709 2.480945 0.000000 7 6 0 2.442760 1.754955 0.000000 8 6 0 2.426263 0.372971 -0.000000 9 6 0 1.214174 -0.324536 -0.000000 10 8 0 1.301115 -1.673243 -0.000000 11 1 0 0.401661 -2.042181 -0.000000 12 1 0 3.343176 -0.202608 -0.000000 13 1 0 3.393824 2.274670 0.000000 14 1 0 1.262810 3.563147 0.000000 15 1 0 -0.894114 2.331291 0.000000 16 8 0 -2.389839 0.394786 0.000000 17 1 0 -2.395209 -3.301260 -0.000000 18 1 0 -3.172264 -1.954639 0.888795 19 1 0 -3.172264 -1.954639 -0.888795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706965 0.8289657 0.6096019 ********************************************************************** 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') 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(A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.19249 -19.15832 -19.12242 -10.31679 -10.25627 Alpha occ. eigenvalues -- -10.24070 -10.19841 -10.19103 -10.18828 -10.17989 Alpha occ. eigenvalues -- -10.17794 -1.12610 -1.07484 -1.03646 -0.87078 Alpha occ. eigenvalues -- -0.78943 -0.75811 -0.73960 -0.65353 -0.62056 Alpha occ. eigenvalues -- -0.60038 -0.56337 -0.53222 -0.50650 -0.50338 Alpha occ. eigenvalues -- -0.48288 -0.46832 -0.44774 -0.43876 -0.43525 Alpha occ. eigenvalues -- -0.41338 -0.40836 -0.38805 -0.37817 -0.35341 Alpha occ. eigenvalues -- -0.35105 -0.32905 -0.30034 -0.27270 -0.24147 Alpha virt. eigenvalues -- -0.06140 -0.01360 -0.00229 0.00737 0.01784 Alpha virt. eigenvalues -- 0.02730 0.03449 0.03929 0.04000 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07751 0.08765 Alpha virt. eigenvalues -- 0.09737 0.09787 0.10588 0.11603 0.12564 Alpha virt. eigenvalues -- 0.13357 0.14037 0.14263 0.14485 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15714 0.16117 0.16862 0.17846 Alpha virt. eigenvalues -- 0.18099 0.18687 0.19606 0.19635 0.20270 Alpha virt. eigenvalues -- 0.20622 0.21105 0.22068 0.22835 0.23430 Alpha virt. eigenvalues -- 0.23891 0.24071 0.24720 0.25348 0.26027 Alpha virt. eigenvalues -- 0.26562 0.27139 0.28671 0.28829 0.29231 Alpha virt. eigenvalues -- 0.30026 0.30190 0.31015 0.31524 0.32573 Alpha virt. eigenvalues -- 0.33548 0.35043 0.35434 0.36232 0.38061 Alpha virt. eigenvalues -- 0.38506 0.38853 0.41494 0.44544 0.46019 Alpha virt. eigenvalues -- 0.47550 0.49291 0.50038 0.50536 0.51106 Alpha virt. eigenvalues -- 0.51854 0.52328 0.52698 0.53733 0.53905 Alpha virt. eigenvalues -- 0.55194 0.56516 0.58045 0.58311 0.59293 Alpha virt. eigenvalues -- 0.60403 0.60734 0.60795 0.62275 0.63080 Alpha virt. eigenvalues -- 0.63934 0.64429 0.66132 0.66443 0.67515 Alpha virt. eigenvalues -- 0.70016 0.70546 0.71100 0.71655 0.72353 Alpha virt. eigenvalues -- 0.75006 0.75284 0.77956 0.77997 0.79218 Alpha virt. eigenvalues -- 0.80044 0.80336 0.81958 0.82830 0.83229 Alpha virt. eigenvalues -- 0.84678 0.85748 0.86118 0.89100 0.91184 Alpha virt. eigenvalues -- 0.92146 0.93263 0.97921 0.98940 1.01065 Alpha virt. eigenvalues -- 1.01366 1.02833 1.05534 1.06075 1.07697 Alpha virt. eigenvalues -- 1.09694 1.11361 1.11798 1.11832 1.13166 Alpha virt. eigenvalues -- 1.14623 1.16286 1.18229 1.18318 1.18724 Alpha virt. eigenvalues -- 1.22331 1.23530 1.24018 1.24861 1.25561 Alpha virt. eigenvalues -- 1.28817 1.32122 1.33157 1.33588 1.35035 Alpha virt. eigenvalues -- 1.35127 1.35945 1.37119 1.40272 1.41536 Alpha virt. eigenvalues -- 1.42589 1.46997 1.47687 1.50900 1.51820 Alpha virt. eigenvalues -- 1.56198 1.56715 1.56721 1.60809 1.62183 Alpha virt. eigenvalues -- 1.64346 1.65232 1.66428 1.67865 1.71191 Alpha virt. eigenvalues -- 1.72257 1.76002 1.79589 1.84711 1.85084 Alpha virt. eigenvalues -- 1.89011 1.90024 1.90407 1.92871 1.96669 Alpha virt. eigenvalues -- 1.97945 2.02986 2.07591 2.09341 2.09653 Alpha virt. eigenvalues -- 2.14365 2.17575 2.19188 2.20174 2.21322 Alpha virt. eigenvalues -- 2.24305 2.26348 2.29701 2.32239 2.35578 Alpha virt. eigenvalues -- 2.37325 2.39852 2.46171 2.49561 2.58460 Alpha virt. eigenvalues -- 2.61203 2.62866 2.63391 2.65389 2.66311 Alpha virt. eigenvalues -- 2.67584 2.70316 2.71998 2.73716 2.75793 Alpha virt. eigenvalues -- 2.77430 2.77992 2.80151 2.80824 2.83350 Alpha virt. eigenvalues -- 2.84588 2.88876 2.91346 2.94122 3.00355 Alpha virt. eigenvalues -- 3.04999 3.07492 3.07645 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11439 3.14294 3.15734 3.20567 3.23552 Alpha virt. eigenvalues -- 3.23831 3.25125 3.27325 3.29098 3.29999 Alpha virt. eigenvalues -- 3.33490 3.35117 3.37568 3.39785 3.40953 Alpha virt. eigenvalues -- 3.42384 3.43417 3.45064 3.47932 3.49179 Alpha virt. eigenvalues -- 3.49612 3.56327 3.56933 3.58826 3.59137 Alpha virt. eigenvalues -- 3.59820 3.60642 3.62954 3.66193 3.68205 Alpha virt. eigenvalues -- 3.70522 3.72591 3.76565 3.77035 3.77738 Alpha virt. eigenvalues -- 3.82037 3.86556 3.87791 3.89436 3.94785 Alpha virt. eigenvalues -- 3.95260 3.96575 3.99551 4.05979 4.10406 Alpha virt. eigenvalues -- 4.14871 4.16700 4.21432 4.23326 4.43469 Alpha virt. eigenvalues -- 4.57011 4.63391 4.78335 4.85316 4.96750 Alpha virt. eigenvalues -- 5.01918 5.05786 5.26788 5.31819 5.46564 Alpha virt. eigenvalues -- 5.60849 5.77870 6.01106 6.11976 6.75900 Alpha virt. eigenvalues -- 6.83904 6.90522 6.91732 6.95514 6.98741 Alpha virt. eigenvalues -- 7.04868 7.05906 7.10336 7.22891 7.26865 Alpha virt. eigenvalues -- 7.31113 7.37854 7.46752 7.53579 23.69162 Alpha virt. eigenvalues -- 23.95897 23.98672 24.01475 24.08237 24.13605 Alpha virt. eigenvalues -- 24.16766 24.21213 49.98237 50.02203 50.09082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835207 0.226635 0.023059 -0.120305 0.055879 0.001009 2 O 0.226635 8.611571 0.066019 -0.133614 -0.064814 -0.015555 3 C 0.023059 0.066019 6.857559 -1.952296 0.243774 -0.074250 4 C -0.120305 -0.133614 -1.952296 10.306698 -0.353687 0.095434 5 C 0.055879 -0.064814 0.243774 -0.353687 8.190785 -0.300009 6 C 0.001009 -0.015555 -0.074250 0.095434 -0.300009 5.898866 7 C -0.002782 0.014678 -0.001101 -0.742894 0.148227 0.278824 8 C -0.020916 0.022819 -0.134239 0.461193 -0.339055 0.404647 9 C -0.113966 0.045046 -0.057415 -2.107101 -1.620270 -0.446132 10 O 0.004181 0.002973 0.062161 -0.165558 -0.003997 -0.017705 11 H 0.000798 0.018909 -0.000876 0.035620 0.007889 0.004570 12 H 0.000001 0.000221 0.004611 0.004454 -0.015644 0.023290 13 H 0.000009 -0.000003 0.001210 -0.000497 0.021721 -0.063995 14 H 0.000028 0.000040 0.007493 0.029247 -0.050238 0.420601 15 H 0.000873 0.001200 0.018548 -0.095931 0.464487 -0.086979 16 O -0.007650 -0.084499 0.375542 -0.080915 0.058778 0.042642 17 H 0.391804 -0.050267 -0.002420 0.025199 0.003812 0.000399 18 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 19 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 7 8 9 10 11 12 1 C -0.002782 -0.020916 -0.113966 0.004181 0.000798 0.000001 2 O 0.014678 0.022819 0.045046 0.002973 0.018909 0.000221 3 C -0.001101 -0.134239 -0.057415 0.062161 -0.000876 0.004611 4 C -0.742894 0.461193 -2.107101 -0.165558 0.035620 0.004454 5 C 0.148227 -0.339055 -1.620270 -0.003997 0.007889 -0.015644 6 C 0.278824 0.404647 -0.446132 -0.017705 0.004570 0.023290 7 C 5.308738 0.061300 0.766045 -0.018510 -0.006561 -0.078599 8 C 0.061300 7.286565 -2.072824 -0.333898 0.102338 0.486206 9 C 0.766045 -2.072824 11.696507 0.490081 -0.132193 -0.078927 10 O -0.018510 -0.333898 0.490081 8.236227 0.264970 -0.000408 11 H -0.006561 0.102338 -0.132193 0.264970 0.333984 0.000453 12 H -0.078599 0.486206 -0.078927 -0.000408 0.000453 0.560788 13 H 0.424163 -0.063531 0.016828 -0.000637 0.000032 -0.006101 14 H -0.079831 0.026920 -0.013631 0.000175 -0.000008 -0.000357 15 H 0.034481 -0.016692 0.017032 -0.000230 -0.000094 0.000088 16 O -0.005028 0.026777 -0.143938 -0.002786 0.006504 -0.000012 17 H -0.000087 0.001089 -0.005853 -0.000251 0.001210 -0.000000 18 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 19 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 13 14 15 16 17 18 1 C 0.000009 0.000028 0.000873 -0.007650 0.391804 0.420316 2 O -0.000003 0.000040 0.001200 -0.084499 -0.050267 -0.041506 3 C 0.001210 0.007493 0.018548 0.375542 -0.002420 0.001707 4 C -0.000497 0.029247 -0.095931 -0.080915 0.025199 0.001715 5 C 0.021721 -0.050238 0.464487 0.058778 0.003812 -0.010650 6 C -0.063995 0.420601 -0.086979 0.042642 0.000399 -0.000969 7 C 0.424163 -0.079831 0.034481 -0.005028 -0.000087 0.000224 8 C -0.063531 0.026920 -0.016692 0.026777 0.001089 -0.000624 9 C 0.016828 -0.013631 0.017032 -0.143938 -0.005853 0.011894 10 O -0.000637 0.000175 -0.000230 -0.002786 -0.000251 0.000249 11 H 0.000032 -0.000008 -0.000094 0.006504 0.001210 -0.000652 12 H -0.006101 -0.000357 0.000088 -0.000012 -0.000000 0.000000 13 H 0.585730 -0.005038 -0.000407 0.000008 0.000000 -0.000000 14 H -0.005038 0.582925 -0.005177 -0.000055 0.000000 0.000000 15 H -0.000407 -0.005177 0.537201 0.008563 -0.000002 0.000011 16 O 0.000008 -0.000055 0.008563 8.322694 0.002968 -0.009228 17 H 0.000000 0.000000 -0.000002 0.002968 0.548359 -0.027124 18 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 0.530626 19 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 -0.031102 19 1 C 0.420316 2 O -0.041506 3 C 0.001707 4 C 0.001715 5 C -0.010650 6 C -0.000969 7 C 0.000224 8 C -0.000624 9 C 0.011894 10 O 0.000249 11 H -0.000652 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H 0.000011 16 O -0.009228 17 H -0.027124 18 H -0.031102 19 H 0.530626 Mulliken charges: 1 1 C -0.114498 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.426340 6 C -0.163718 7 C -0.101511 8 C 0.102549 9 C -0.263075 10 O -0.517285 11 H 0.363758 12 H 0.099936 13 H 0.090505 14 H 0.086907 15 H 0.123016 16 O -0.501137 17 H 0.138288 18 H 0.155111 19 H 0.155111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.334012 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.303324 6 C -0.076811 7 C -0.011006 8 C 0.202485 9 C -0.263075 10 O -0.153527 16 O -0.501137 Electronic spatial extent (au): = 1795.4006 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= -1.1076 Z= 0.0000 Tot= 1.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1209 YY= -56.2127 ZZ= -66.1833 XY= 11.1146 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6153 YY= 5.2930 ZZ= -4.6777 XY= 11.1146 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1399 YYY= -15.0946 ZZZ= 0.0000 XYY= -17.8069 XXY= -15.5628 XXZ= -0.0000 XZZ= -11.4831 YZZ= -10.1118 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3838 YYYY= -888.6840 ZZZZ= -77.4483 XXXY= -172.4085 XXXZ= 0.0000 YYYX= -199.1423 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -341.2639 XXZZ= -237.6241 YYZZ= -191.7501 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -90.7626 N-N= 5.943888205976D+02 E-N=-2.440664296156D+03 KE= 5.334798058304D+02 Symmetry A' KE= 5.119254525159D+02 Symmetry A" KE= 2.155435331459D+01 B after Tr= 0.033576 0.000000 0.014429 Rot= 1.000000 0.000000 0.000759 0.000000 Ang= 0.09 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=1.44210384 B2=1.37035046 B3=1.47992767 B4=1.40451948 B5=1.38009575 B6=1.39743277 B7=1.38208213 B8=1.41188017 B9=1.35150666 B10=0.97217938 B11=1.08259946 B12=1.08380248 B13=1.08229366 B14=1.08216159 B15=1.20600992 B16=1.08688125 B17=1.0886806 B18=1.0886806 A1=115.84258862 A2=113.28604042 A3=116.30383081 A4=121.55716714 A5=119.12088257 A6=120.61594975 A7=118.70887593 A8=124.37511877 A9=108.61411802 A10=117.96340066 A11=120.04545243 A12=120.55338704 A13=120.99879007 A14=125.37784042 A15=105.4882959 A16=110.11677821 A17=110.11677821 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. D13=0. D14=180. D15=-60.39332074 D16=60.39332074 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\\0,1\C,0.1135078074,0.,0.1669727653\O,0.0857988042,0.,1 .6088103727\C,1.3074023135,0.,2.2297332847\C,1.2129943072,0.,3.7066466 323\C,2.4298173715,0.,4.4080855852\C,2.4682513233,0.,5.7876460669\C,1. 2668736465,0.,6.5014457743\C,0.0542075305,0.,5.8384284917\C,0.00698223 02,0.,4.4407722878\O,-1.2248329103,0.,3.884713199\H,-1.1285973707,0.,2 .9173086953\H,-0.8843073497,0.,6.3780685617\H,1.2795707198,0.,7.585173 8751\H,3.4173096271,0.,6.3078843842\H,3.3415418162,0.,3.8251342586\O,2 .3332640616,0.,1.5956452789\H,-0.9281332091,0.,-0.1433413425\H,0.62565 17205,0.8887945717,-0.1976890856\H,0.6256517205,-0.8887945717,-0.19768 90856\\Version=ES64L-G16RevC.01\State=1-A'\HF=-535.5241215\RMSD=8.058e -09\RMSF=4.422e-05\Dipole=-0.3859456,0.,-0.2023441\Quadrupole=-3.87990 25,-3.4777521,7.3576546,0.,6.4449244,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 48 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 49 minutes 47.4 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 14:21:56 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-1704971/199124/Gau-1599271.chk" ------------------------ C8H8O3 methyl salicylate ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1135078074,0.,0.1669727653 O,0,0.0857988042,0.,1.6088103727 C,0,1.3074023135,0.,2.2297332847 C,0,1.2129943072,0.,3.7066466323 C,0,2.4298173715,0.,4.4080855852 C,0,2.4682513233,0.,5.7876460669 C,0,1.2668736465,0.,6.5014457743 C,0,0.0542075305,0.,5.8384284917 C,0,0.0069822302,0.,4.4407722878 O,0,-1.2248329103,0.,3.884713199 H,0,-1.1285973707,0.,2.9173086953 H,0,-0.8843073497,0.,6.3780685617 H,0,1.2795707198,0.,7.5851738751 H,0,3.4173096271,0.,6.3078843842 H,0,3.3415418162,0.,3.8251342586 O,0,2.3332640616,0.,1.5956452789 H,0,-0.9281332091,0.,-0.1433413425 H,0,0.6256517205,0.8887945717,-0.1976890856 H,0,0.6256517205,-0.8887945717,-0.1976890856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4421 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3704 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4799 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.206 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4045 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4119 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3801 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3974 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3821 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3985 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3515 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9722 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.4883 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.1168 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.1168 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.8064 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.8064 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.4513 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8426 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.286 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.3361 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 125.3778 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.3038 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 124.9873 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.7089 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.5572 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 117.444 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 120.9988 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1209 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 120.3257 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 120.5534 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.6159 calculate D2E/DX2 analytically ! ! A21 A(6,7,13) 120.0455 calculate D2E/DX2 analytically ! ! A22 A(8,7,13) 119.3386 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.6026 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 121.434 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 117.9634 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.3946 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 124.3751 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 116.2303 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 108.6141 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -60.3933 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.3933 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) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(16,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(16,3,4,9) 180.0 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 0.113508 -0.000000 0.166973 2 8 0 0.085799 -0.000000 1.608810 3 6 0 1.307402 0.000000 2.229733 4 6 0 1.212994 0.000000 3.706647 5 6 0 2.429817 0.000000 4.408086 6 6 0 2.468251 0.000000 5.787646 7 6 0 1.266874 0.000000 6.501446 8 6 0 0.054208 -0.000000 5.838428 9 6 0 0.006982 -0.000000 4.440772 10 8 0 -1.224833 -0.000000 3.884713 11 1 0 -1.128597 -0.000000 2.917309 12 1 0 -0.884307 -0.000000 6.378069 13 1 0 1.279571 0.000000 7.585174 14 1 0 3.417310 0.000000 6.307884 15 1 0 3.341542 0.000000 3.825134 16 8 0 2.333264 0.000000 1.595645 17 1 0 -0.928133 -0.000000 -0.143341 18 1 0 0.625652 0.888795 -0.197689 19 1 0 0.625652 -0.888795 -0.197689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442104 0.000000 3 C 2.383352 1.370350 0.000000 4 C 3.706503 2.381488 1.479928 0.000000 5 C 4.832425 3.651077 2.450517 1.404519 0.000000 6 C 6.093996 4.810275 3.742501 2.430273 1.380096 7 C 6.438618 5.033172 4.271905 2.795318 2.394701 8 C 5.671766 4.229736 3.820102 2.426372 2.772977 9 C 4.275127 2.833058 2.565109 1.411880 2.423056 10 O 3.951297 2.626307 3.025091 2.444322 3.691935 11 H 3.017809 1.785196 2.531176 2.471054 3.858074 12 H 6.290735 4.866922 4.691724 3.396346 3.855419 13 H 7.509288 6.094425 5.355513 3.879099 3.378899 14 H 6.973228 5.760231 4.591626 3.409611 2.141116 15 H 4.878765 3.938522 2.585155 2.131843 1.082162 16 O 2.639777 2.247504 1.206010 2.389839 2.814097 17 H 1.086881 2.024375 3.260230 4.405319 5.656087 18 H 1.088681 2.084427 2.673410 4.047069 5.025747 19 H 1.088681 2.084427 2.673410 4.047069 5.025747 6 7 8 9 10 6 C 0.000000 7 C 1.397433 0.000000 8 C 2.414578 1.382082 0.000000 9 C 2.805693 2.415306 1.398454 0.000000 10 O 4.154519 3.613294 2.335155 1.351507 0.000000 11 H 4.601756 4.310953 3.151503 1.900127 0.972179 12 H 3.404152 2.154716 1.082599 2.132490 2.516501 13 H 2.155010 1.083802 2.133690 3.392159 4.468271 14 H 1.082294 2.159130 3.395710 3.887987 5.236530 15 H 2.148043 3.386280 3.854857 3.390914 4.566763 16 O 4.194174 5.020365 4.816151 3.675097 4.230826 17 H 6.834621 6.997946 6.061894 4.678519 4.038967 18 H 6.325296 6.788190 6.127905 4.763196 4.569492 19 H 6.325296 6.788190 6.127905 4.763196 4.569492 11 12 13 14 15 11 H 0.000000 12 H 3.469371 0.000000 13 H 5.252451 2.477796 0.000000 14 H 5.671091 4.302189 2.490260 0.000000 15 H 4.561391 4.937132 4.288312 2.483906 0.000000 16 O 3.705574 5.764056 6.081507 4.835323 2.446885 17 H 3.067208 6.521557 8.037655 7.778251 5.829144 18 H 3.683824 6.805183 7.860695 7.134830 4.934483 19 H 3.683824 6.805183 7.860695 7.134830 4.934483 16 17 18 19 16 O 0.000000 17 H 3.696050 0.000000 18 H 2.630959 1.790854 0.000000 19 H 2.630959 1.790854 1.777589 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 -2.609931 -2.235800 -0.000000 2 8 0 -1.323666 -1.583736 -0.000000 3 6 0 -1.348535 -0.213611 -0.000000 4 6 0 -0.000000 0.396010 -0.000000 5 6 0 0.048476 1.799693 -0.000000 6 6 0 1.248709 2.480945 -0.000000 7 6 0 2.442760 1.754955 0.000000 8 6 0 2.426263 0.372971 0.000000 9 6 0 1.214174 -0.324536 0.000000 10 8 0 1.301115 -1.673243 0.000000 11 1 0 0.401661 -2.042181 0.000000 12 1 0 3.343176 -0.202608 0.000000 13 1 0 3.393824 2.274670 0.000000 14 1 0 1.262810 3.563147 -0.000000 15 1 0 -0.894114 2.331291 -0.000000 16 8 0 -2.389839 0.394786 -0.000000 17 1 0 -2.395209 -3.301260 -0.000000 18 1 0 -3.172264 -1.954639 0.888795 19 1 0 -3.172264 -1.954639 -0.888795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706965 0.8289657 0.6096019 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 594.3888205976 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= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199124/Gau-1599271.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) = -535.524121520 A.U. after 3 cycles NFock= 3 Conv=0.56D-09 -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 0.16208230D+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= 1.65D+02 7.50D+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= 4.20D+01 1.27D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 4.65D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 2.26D-03 5.55D-03. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 7.39D-06 3.55D-04. 52 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 1.09D-08 1.03D-05. 23 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 1.35D-11 7.61D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 1.97D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 363 with 57 vectors. Isotropic polarizability for W= 0.000000 107.29 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 -- -19.19249 -19.15832 -19.12242 -10.31679 -10.25627 Alpha occ. eigenvalues -- -10.24070 -10.19841 -10.19103 -10.18828 -10.17989 Alpha occ. eigenvalues -- -10.17794 -1.12610 -1.07484 -1.03646 -0.87078 Alpha occ. eigenvalues -- -0.78943 -0.75811 -0.73960 -0.65353 -0.62056 Alpha occ. eigenvalues -- -0.60038 -0.56337 -0.53222 -0.50650 -0.50338 Alpha occ. eigenvalues -- -0.48288 -0.46832 -0.44774 -0.43876 -0.43525 Alpha occ. eigenvalues -- -0.41338 -0.40836 -0.38805 -0.37817 -0.35341 Alpha occ. eigenvalues -- -0.35105 -0.32905 -0.30034 -0.27270 -0.24147 Alpha virt. eigenvalues -- -0.06140 -0.01360 -0.00229 0.00737 0.01784 Alpha virt. eigenvalues -- 0.02730 0.03449 0.03929 0.04000 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07751 0.08765 Alpha virt. eigenvalues -- 0.09737 0.09787 0.10588 0.11603 0.12564 Alpha virt. eigenvalues -- 0.13357 0.14037 0.14263 0.14485 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15714 0.16117 0.16862 0.17846 Alpha virt. eigenvalues -- 0.18099 0.18687 0.19606 0.19635 0.20270 Alpha virt. eigenvalues -- 0.20622 0.21105 0.22068 0.22835 0.23430 Alpha virt. eigenvalues -- 0.23891 0.24071 0.24720 0.25348 0.26027 Alpha virt. eigenvalues -- 0.26562 0.27139 0.28671 0.28829 0.29231 Alpha virt. eigenvalues -- 0.30026 0.30190 0.31015 0.31524 0.32573 Alpha virt. eigenvalues -- 0.33548 0.35043 0.35434 0.36232 0.38061 Alpha virt. eigenvalues -- 0.38506 0.38853 0.41494 0.44544 0.46019 Alpha virt. eigenvalues -- 0.47550 0.49291 0.50038 0.50536 0.51106 Alpha virt. eigenvalues -- 0.51854 0.52328 0.52698 0.53733 0.53905 Alpha virt. eigenvalues -- 0.55194 0.56516 0.58045 0.58311 0.59293 Alpha virt. eigenvalues -- 0.60403 0.60734 0.60795 0.62275 0.63080 Alpha virt. eigenvalues -- 0.63934 0.64429 0.66132 0.66443 0.67515 Alpha virt. eigenvalues -- 0.70016 0.70546 0.71100 0.71655 0.72353 Alpha virt. eigenvalues -- 0.75006 0.75284 0.77956 0.77997 0.79218 Alpha virt. eigenvalues -- 0.80044 0.80336 0.81958 0.82830 0.83229 Alpha virt. eigenvalues -- 0.84678 0.85748 0.86118 0.89100 0.91184 Alpha virt. eigenvalues -- 0.92146 0.93263 0.97921 0.98940 1.01065 Alpha virt. eigenvalues -- 1.01366 1.02833 1.05534 1.06075 1.07697 Alpha virt. eigenvalues -- 1.09694 1.11361 1.11798 1.11832 1.13166 Alpha virt. eigenvalues -- 1.14623 1.16286 1.18229 1.18318 1.18724 Alpha virt. eigenvalues -- 1.22331 1.23530 1.24018 1.24861 1.25561 Alpha virt. eigenvalues -- 1.28817 1.32122 1.33157 1.33588 1.35035 Alpha virt. eigenvalues -- 1.35127 1.35945 1.37119 1.40272 1.41536 Alpha virt. eigenvalues -- 1.42589 1.46997 1.47687 1.50900 1.51820 Alpha virt. eigenvalues -- 1.56198 1.56715 1.56721 1.60809 1.62183 Alpha virt. eigenvalues -- 1.64346 1.65232 1.66428 1.67865 1.71191 Alpha virt. eigenvalues -- 1.72257 1.76002 1.79589 1.84711 1.85084 Alpha virt. eigenvalues -- 1.89011 1.90024 1.90407 1.92871 1.96669 Alpha virt. eigenvalues -- 1.97945 2.02986 2.07591 2.09341 2.09653 Alpha virt. eigenvalues -- 2.14365 2.17575 2.19188 2.20174 2.21322 Alpha virt. eigenvalues -- 2.24305 2.26348 2.29701 2.32239 2.35578 Alpha virt. eigenvalues -- 2.37325 2.39852 2.46171 2.49561 2.58460 Alpha virt. eigenvalues -- 2.61203 2.62866 2.63391 2.65389 2.66311 Alpha virt. eigenvalues -- 2.67584 2.70316 2.71998 2.73716 2.75793 Alpha virt. eigenvalues -- 2.77430 2.77992 2.80151 2.80824 2.83350 Alpha virt. eigenvalues -- 2.84588 2.88876 2.91346 2.94122 3.00355 Alpha virt. eigenvalues -- 3.04999 3.07492 3.07645 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11439 3.14294 3.15734 3.20567 3.23552 Alpha virt. eigenvalues -- 3.23831 3.25125 3.27325 3.29098 3.29999 Alpha virt. eigenvalues -- 3.33490 3.35117 3.37568 3.39785 3.40953 Alpha virt. eigenvalues -- 3.42384 3.43417 3.45064 3.47932 3.49179 Alpha virt. eigenvalues -- 3.49612 3.56327 3.56933 3.58826 3.59137 Alpha virt. eigenvalues -- 3.59820 3.60642 3.62954 3.66193 3.68205 Alpha virt. eigenvalues -- 3.70522 3.72591 3.76565 3.77035 3.77738 Alpha virt. eigenvalues -- 3.82037 3.86556 3.87791 3.89436 3.94785 Alpha virt. eigenvalues -- 3.95260 3.96575 3.99551 4.05979 4.10406 Alpha virt. eigenvalues -- 4.14871 4.16700 4.21432 4.23326 4.43469 Alpha virt. eigenvalues -- 4.57011 4.63391 4.78335 4.85316 4.96750 Alpha virt. eigenvalues -- 5.01918 5.05786 5.26788 5.31819 5.46564 Alpha virt. eigenvalues -- 5.60849 5.77870 6.01106 6.11976 6.75900 Alpha virt. eigenvalues -- 6.83904 6.90522 6.91732 6.95514 6.98741 Alpha virt. eigenvalues -- 7.04868 7.05906 7.10336 7.22891 7.26865 Alpha virt. eigenvalues -- 7.31113 7.37854 7.46752 7.53579 23.69162 Alpha virt. eigenvalues -- 23.95897 23.98672 24.01475 24.08237 24.13605 Alpha virt. eigenvalues -- 24.16766 24.21213 49.98237 50.02203 50.09082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835207 0.226635 0.023059 -0.120305 0.055879 0.001009 2 O 0.226635 8.611570 0.066019 -0.133614 -0.064814 -0.015555 3 C 0.023059 0.066019 6.857558 -1.952296 0.243774 -0.074250 4 C -0.120305 -0.133614 -1.952296 10.306696 -0.353687 0.095433 5 C 0.055879 -0.064814 0.243774 -0.353687 8.190786 -0.300009 6 C 0.001009 -0.015555 -0.074250 0.095433 -0.300009 5.898866 7 C -0.002782 0.014678 -0.001101 -0.742894 0.148227 0.278824 8 C -0.020916 0.022819 -0.134239 0.461193 -0.339055 0.404647 9 C -0.113966 0.045046 -0.057415 -2.107101 -1.620270 -0.446132 10 O 0.004181 0.002973 0.062161 -0.165558 -0.003997 -0.017705 11 H 0.000798 0.018909 -0.000876 0.035620 0.007889 0.004570 12 H 0.000001 0.000221 0.004611 0.004454 -0.015644 0.023290 13 H 0.000009 -0.000003 0.001210 -0.000497 0.021721 -0.063995 14 H 0.000028 0.000040 0.007493 0.029247 -0.050238 0.420601 15 H 0.000873 0.001200 0.018548 -0.095931 0.464487 -0.086979 16 O -0.007650 -0.084499 0.375542 -0.080915 0.058778 0.042642 17 H 0.391804 -0.050267 -0.002420 0.025199 0.003812 0.000399 18 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 19 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 7 8 9 10 11 12 1 C -0.002782 -0.020916 -0.113966 0.004181 0.000798 0.000001 2 O 0.014678 0.022819 0.045046 0.002973 0.018909 0.000221 3 C -0.001101 -0.134239 -0.057415 0.062161 -0.000876 0.004611 4 C -0.742894 0.461193 -2.107101 -0.165558 0.035620 0.004454 5 C 0.148227 -0.339055 -1.620270 -0.003997 0.007889 -0.015644 6 C 0.278824 0.404647 -0.446132 -0.017705 0.004570 0.023290 7 C 5.308738 0.061301 0.766044 -0.018510 -0.006561 -0.078599 8 C 0.061301 7.286564 -2.072823 -0.333898 0.102338 0.486206 9 C 0.766044 -2.072823 11.696506 0.490081 -0.132193 -0.078927 10 O -0.018510 -0.333898 0.490081 8.236227 0.264970 -0.000408 11 H -0.006561 0.102338 -0.132193 0.264970 0.333984 0.000453 12 H -0.078599 0.486206 -0.078927 -0.000408 0.000453 0.560788 13 H 0.424163 -0.063531 0.016828 -0.000637 0.000032 -0.006101 14 H -0.079831 0.026920 -0.013631 0.000175 -0.000008 -0.000357 15 H 0.034481 -0.016692 0.017031 -0.000230 -0.000094 0.000088 16 O -0.005028 0.026777 -0.143938 -0.002786 0.006504 -0.000012 17 H -0.000087 0.001089 -0.005853 -0.000251 0.001210 -0.000000 18 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 19 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 13 14 15 16 17 18 1 C 0.000009 0.000028 0.000873 -0.007650 0.391804 0.420316 2 O -0.000003 0.000040 0.001200 -0.084499 -0.050267 -0.041506 3 C 0.001210 0.007493 0.018548 0.375542 -0.002420 0.001707 4 C -0.000497 0.029247 -0.095931 -0.080915 0.025199 0.001715 5 C 0.021721 -0.050238 0.464487 0.058778 0.003812 -0.010650 6 C -0.063995 0.420601 -0.086979 0.042642 0.000399 -0.000969 7 C 0.424163 -0.079831 0.034481 -0.005028 -0.000087 0.000224 8 C -0.063531 0.026920 -0.016692 0.026777 0.001089 -0.000624 9 C 0.016828 -0.013631 0.017031 -0.143938 -0.005853 0.011894 10 O -0.000637 0.000175 -0.000230 -0.002786 -0.000251 0.000249 11 H 0.000032 -0.000008 -0.000094 0.006504 0.001210 -0.000652 12 H -0.006101 -0.000357 0.000088 -0.000012 -0.000000 0.000000 13 H 0.585730 -0.005038 -0.000407 0.000008 0.000000 -0.000000 14 H -0.005038 0.582924 -0.005177 -0.000055 0.000000 0.000000 15 H -0.000407 -0.005177 0.537201 0.008563 -0.000002 0.000011 16 O 0.000008 -0.000055 0.008563 8.322695 0.002968 -0.009228 17 H 0.000000 0.000000 -0.000002 0.002968 0.548359 -0.027124 18 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 0.530626 19 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 -0.031102 19 1 C 0.420316 2 O -0.041506 3 C 0.001707 4 C 0.001715 5 C -0.010650 6 C -0.000969 7 C 0.000224 8 C -0.000624 9 C 0.011894 10 O 0.000249 11 H -0.000652 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H 0.000011 16 O -0.009228 17 H -0.027124 18 H -0.031102 19 H 0.530626 Mulliken charges: 1 1 C -0.114498 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.426340 6 C -0.163718 7 C -0.101511 8 C 0.102549 9 C -0.263075 10 O -0.517285 11 H 0.363758 12 H 0.099936 13 H 0.090505 14 H 0.086907 15 H 0.123016 16 O -0.501137 17 H 0.138288 18 H 0.155111 19 H 0.155111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.334012 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.303324 6 C -0.076811 7 C -0.011006 8 C 0.202485 9 C -0.263075 10 O -0.153527 16 O -0.501137 APT charges: 1 1 C 0.493690 2 O -0.921681 3 C 1.370907 4 C -0.415928 5 C 0.095264 6 C -0.216765 7 C 0.129285 8 C -0.170823 9 C 0.605458 10 O -0.747793 11 H 0.379045 12 H 0.053873 13 H 0.037925 14 H 0.036759 15 H 0.079876 16 O -0.791270 17 H 0.005853 18 H -0.011837 19 H -0.011837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475869 2 O -0.921681 3 C 1.370907 4 C -0.415928 5 C 0.175140 6 C -0.180006 7 C 0.167209 8 C -0.116950 9 C 0.605458 10 O -0.368748 16 O -0.791270 Electronic spatial extent (au): = 1795.4006 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= -1.1076 Z= 0.0000 Tot= 1.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1209 YY= -56.2127 ZZ= -66.1833 XY= 11.1146 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6153 YY= 5.2930 ZZ= -4.6777 XY= 11.1146 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1399 YYY= -15.0946 ZZZ= -0.0000 XYY= -17.8069 XXY= -15.5629 XXZ= 0.0000 XZZ= -11.4831 YZZ= -10.1118 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3838 YYYY= -888.6840 ZZZZ= -77.4483 XXXY= -172.4085 XXXZ= -0.0000 YYYX= -199.1423 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -341.2639 XXZZ= -237.6241 YYZZ= -191.7501 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -90.7626 N-N= 5.943888205976D+02 E-N=-2.440664297965D+03 KE= 5.334798067100D+02 Symmetry A' KE= 5.119254532126D+02 Symmetry A" KE= 2.155435349740D+01 Exact polarizability: 134.563 15.860 125.400 -0.000 0.000 61.894 Approx polarizability: 206.480 3.055 197.688 0.000 0.000 96.130 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 --- -6.8843 -3.6085 -0.0007 -0.0006 0.0004 1.0565 Low frequencies --- 56.2004 98.6800 134.7833 Diagonal vibrational polarizability: 12.6630018 18.8267955 50.0370385 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 -- 56.1999 98.6797 134.7831 Red. masses -- 5.7236 2.8327 1.2207 Frc consts -- 0.0107 0.0163 0.0131 IR Inten -- 4.0747 0.9315 0.1126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.25 -0.00 0.00 0.21 0.00 0.00 -0.00 2 8 0.00 -0.00 -0.22 -0.00 -0.00 -0.15 0.00 -0.00 -0.04 3 6 0.00 -0.00 0.09 0.00 -0.00 -0.08 0.00 -0.00 0.01 4 6 0.00 -0.00 0.03 0.00 -0.00 -0.13 -0.00 0.00 -0.03 5 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.13 0.00 0.00 -0.05 6 6 -0.00 0.00 -0.17 -0.00 -0.00 -0.01 0.00 0.00 -0.02 7 6 -0.00 0.00 -0.10 -0.00 0.00 0.15 0.00 -0.00 0.04 8 6 0.00 0.00 0.03 0.00 0.00 0.13 -0.00 -0.00 0.04 9 6 0.00 -0.00 0.09 0.00 -0.00 -0.03 -0.00 0.00 -0.01 10 8 0.00 -0.00 0.22 0.00 -0.00 -0.07 -0.00 0.00 -0.03 11 1 0.00 -0.00 0.13 0.00 -0.00 -0.14 -0.00 0.00 -0.06 12 1 0.00 0.00 0.09 0.00 0.00 0.24 -0.00 -0.00 0.07 13 1 -0.00 0.00 -0.16 -0.00 0.00 0.28 0.00 -0.00 0.08 14 1 -0.00 0.00 -0.28 -0.00 0.00 -0.01 0.00 0.00 -0.03 15 1 -0.00 -0.00 -0.12 -0.00 -0.00 -0.21 0.00 0.00 -0.07 16 8 0.00 -0.00 0.35 0.00 0.00 0.07 -0.00 -0.00 0.09 17 1 -0.00 0.00 -0.58 -0.00 0.00 -0.02 -0.00 0.00 0.57 18 1 0.11 -0.26 -0.10 0.32 -0.13 0.45 -0.21 0.44 -0.28 19 1 -0.11 0.26 -0.10 -0.32 0.13 0.45 0.21 -0.44 -0.28 4 5 6 A" A' A" Frequencies -- 172.3070 184.9155 259.5234 Red. masses -- 4.1174 3.8907 5.1861 Frc consts -- 0.0720 0.0784 0.2058 IR Inten -- 1.6523 0.8683 0.1327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.15 0.25 -0.20 0.00 0.00 -0.00 0.05 2 8 0.00 0.00 0.28 0.09 0.08 -0.00 -0.00 0.00 -0.14 3 6 -0.00 0.00 0.10 -0.05 0.09 -0.00 -0.00 0.00 0.04 4 6 -0.00 0.00 -0.03 -0.06 0.10 -0.00 0.00 -0.00 0.30 5 6 0.00 0.00 -0.16 0.05 0.10 0.00 0.00 -0.00 0.16 6 6 0.00 -0.00 -0.13 0.11 0.00 0.00 0.00 -0.00 -0.22 7 6 0.00 -0.00 0.12 0.05 -0.09 -0.00 0.00 0.00 -0.13 8 6 -0.00 -0.00 0.16 -0.05 -0.08 -0.00 0.00 0.00 0.23 9 6 -0.00 0.00 -0.02 -0.10 0.01 0.00 0.00 0.00 0.20 10 8 -0.00 0.00 -0.20 -0.18 0.02 0.00 -0.00 -0.00 -0.21 11 1 -0.00 0.00 -0.16 -0.22 0.09 0.00 -0.00 0.00 -0.24 12 1 -0.00 -0.00 0.28 -0.10 -0.16 -0.00 0.00 0.00 0.25 13 1 0.00 -0.00 0.25 0.09 -0.16 -0.00 0.00 0.00 -0.36 14 1 0.00 -0.00 -0.24 0.20 0.00 0.00 -0.00 -0.00 -0.54 15 1 0.00 0.00 -0.26 0.09 0.18 0.00 0.00 -0.00 0.17 16 8 -0.00 0.00 0.07 -0.10 -0.00 0.00 0.00 0.00 -0.09 17 1 0.00 -0.00 -0.45 0.49 -0.15 0.00 0.00 -0.00 0.13 18 1 -0.16 -0.29 -0.15 0.18 -0.33 0.00 0.11 0.09 0.09 19 1 0.16 0.29 -0.15 0.18 -0.33 -0.00 -0.11 -0.09 0.09 7 8 9 A' A' A' Frequencies -- 330.3133 352.6634 397.7125 Red. masses -- 5.7245 5.7774 6.6683 Frc consts -- 0.3680 0.4234 0.6214 IR Inten -- 10.4211 3.4305 8.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.18 -0.00 0.19 0.27 0.00 0.11 0.21 0.00 2 8 -0.09 0.15 -0.00 0.24 0.06 0.00 0.09 0.16 0.00 3 6 -0.06 0.12 0.00 0.17 0.04 -0.00 -0.16 0.10 -0.00 4 6 0.02 -0.11 -0.00 0.04 -0.01 0.00 -0.10 -0.01 -0.00 5 6 -0.06 -0.13 -0.00 -0.13 -0.03 0.00 0.01 -0.02 0.00 6 6 -0.13 -0.04 -0.00 -0.18 -0.01 0.00 0.03 -0.06 0.00 7 6 -0.11 0.01 -0.00 -0.21 -0.06 -0.00 0.00 -0.08 -0.00 8 6 -0.02 -0.00 -0.00 -0.10 -0.07 0.00 -0.08 -0.06 0.00 9 6 0.04 -0.10 -0.00 -0.05 -0.11 0.00 -0.06 -0.06 0.00 10 8 0.16 -0.12 0.00 -0.16 -0.12 -0.00 0.36 -0.06 -0.00 11 1 0.17 -0.15 0.00 -0.20 -0.03 0.00 0.48 -0.33 -0.00 12 1 0.03 0.08 0.00 -0.04 0.03 -0.00 -0.12 -0.12 0.00 13 1 -0.14 0.05 0.00 -0.21 -0.04 -0.00 0.03 -0.13 -0.00 14 1 -0.20 -0.04 -0.00 -0.15 -0.01 0.00 0.06 -0.06 0.00 15 1 -0.11 -0.22 -0.00 -0.19 -0.14 0.00 0.03 0.03 0.00 16 8 0.08 0.37 0.00 0.15 -0.01 -0.00 -0.31 -0.12 -0.00 17 1 0.41 -0.12 0.00 -0.00 0.23 -0.00 0.05 0.20 -0.00 18 1 0.02 -0.37 0.01 0.24 0.37 -0.01 0.11 0.24 -0.01 19 1 0.02 -0.37 -0.01 0.24 0.37 0.01 0.11 0.24 0.01 10 11 12 A" A" A' Frequencies -- 445.9050 540.9604 541.8932 Red. masses -- 3.5330 3.1424 5.3652 Frc consts -- 0.4139 0.5418 0.9282 IR Inten -- 0.1928 10.3854 2.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.05 -0.05 -0.00 2 8 0.00 0.00 -0.06 -0.00 0.00 0.02 0.04 -0.15 0.00 3 6 -0.00 0.00 0.12 -0.00 0.00 -0.05 0.09 -0.08 -0.00 4 6 -0.00 0.00 0.28 0.00 -0.00 -0.05 -0.12 0.11 -0.00 5 6 -0.00 0.00 -0.19 0.00 -0.00 -0.17 -0.05 0.18 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.23 0.04 0.01 0.00 7 6 -0.00 -0.00 0.18 0.00 0.00 -0.16 -0.05 -0.16 -0.00 8 6 -0.00 -0.00 -0.22 0.00 0.00 0.07 -0.23 -0.09 0.00 9 6 -0.00 -0.00 0.07 0.00 -0.00 0.26 -0.22 0.06 0.00 10 8 0.00 -0.00 -0.02 -0.00 -0.00 -0.07 0.19 0.10 -0.00 11 1 0.00 -0.00 -0.02 -0.00 0.00 -0.20 0.35 -0.27 -0.00 12 1 -0.00 -0.00 -0.54 0.00 0.00 -0.29 -0.34 -0.27 -0.00 13 1 0.00 -0.00 0.35 -0.00 0.00 -0.62 0.03 -0.31 -0.00 14 1 0.00 -0.00 -0.11 -0.00 -0.00 0.32 0.24 0.01 0.00 15 1 0.00 0.00 -0.58 -0.00 -0.00 -0.44 -0.00 0.27 -0.00 16 8 -0.00 -0.00 -0.05 -0.00 -0.00 0.03 0.21 0.11 0.00 17 1 -0.00 0.00 0.04 0.00 0.00 -0.01 -0.16 -0.08 0.00 18 1 0.05 0.03 0.03 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 19 1 -0.05 -0.03 0.03 0.02 0.01 -0.01 -0.02 -0.00 -0.00 13 14 15 A' A" A' Frequencies -- 565.4171 613.3486 670.0224 Red. masses -- 7.6370 1.0816 6.3045 Frc consts -- 1.4385 0.2397 1.6676 IR Inten -- 7.1679 84.7730 6.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 0.00 -0.00 -0.00 -0.10 -0.07 -0.00 2 8 0.03 0.04 0.00 -0.00 -0.00 -0.01 -0.08 0.07 -0.00 3 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 0.07 0.07 0.00 4 6 -0.09 -0.04 0.00 -0.00 -0.00 0.00 0.14 0.21 -0.00 5 6 -0.22 -0.15 0.00 0.00 -0.00 -0.01 -0.20 0.30 -0.00 6 6 -0.11 -0.41 -0.00 0.00 0.00 0.01 -0.09 0.07 -0.00 7 6 0.06 -0.18 0.00 0.00 0.00 -0.01 -0.19 -0.18 -0.00 8 6 0.22 -0.10 -0.00 -0.00 0.00 0.00 0.25 -0.19 0.00 9 6 0.05 0.24 -0.00 -0.00 -0.00 0.02 0.18 -0.03 0.00 10 8 -0.01 0.36 -0.00 0.00 -0.00 -0.06 0.07 -0.08 0.00 11 1 0.01 0.32 0.00 0.00 -0.00 1.00 0.02 0.00 0.00 12 1 0.10 -0.29 0.00 -0.00 0.00 0.05 0.37 -0.01 0.00 13 1 -0.10 0.11 0.00 0.00 -0.00 0.02 -0.26 -0.04 -0.00 14 1 -0.07 -0.41 -0.00 -0.00 0.00 0.03 0.33 0.06 0.00 15 1 -0.15 -0.04 0.00 0.00 0.00 -0.03 -0.26 0.21 -0.00 16 8 0.01 0.06 -0.00 0.00 0.00 0.01 -0.04 -0.11 0.00 17 1 0.04 0.05 -0.00 -0.00 -0.00 -0.01 0.09 -0.03 -0.00 18 1 0.07 0.07 -0.00 -0.00 0.00 -0.00 -0.13 -0.16 0.01 19 1 0.07 0.07 0.00 0.00 -0.00 -0.00 -0.13 -0.16 -0.01 16 17 18 A" A" A' Frequencies -- 710.5118 768.7102 802.8031 Red. masses -- 3.6920 1.5670 5.2276 Frc consts -- 1.0981 0.5455 1.9851 IR Inten -- 17.2896 60.5944 17.6083 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 -0.04 0.01 0.00 2 8 0.00 0.00 -0.07 0.00 -0.00 -0.02 -0.18 0.28 -0.00 3 6 -0.00 0.00 0.28 -0.00 0.00 0.07 0.19 -0.01 -0.00 4 6 -0.00 -0.00 0.11 -0.00 -0.00 -0.06 0.11 -0.04 0.00 5 6 0.00 -0.00 -0.15 -0.00 0.00 -0.04 0.11 -0.11 -0.00 6 6 0.00 -0.00 0.13 -0.00 -0.00 -0.10 0.00 0.01 -0.00 7 6 0.00 0.00 -0.18 0.00 0.00 -0.03 -0.07 -0.06 -0.00 8 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.17 -0.01 -0.00 9 6 0.00 -0.00 -0.23 0.00 -0.00 0.16 -0.06 0.03 -0.00 10 8 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.02 0.14 0.00 11 1 -0.00 0.00 0.03 -0.00 -0.00 -0.06 0.06 0.04 -0.00 12 1 0.00 0.00 0.71 0.00 0.00 0.09 -0.22 -0.07 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.45 0.00 -0.20 0.00 14 1 -0.00 -0.00 0.48 -0.00 -0.00 0.70 -0.06 0.00 0.00 15 1 0.00 -0.00 -0.10 -0.00 0.00 0.49 0.03 -0.25 -0.00 16 8 -0.00 -0.00 -0.09 -0.00 -0.00 -0.02 0.11 -0.23 0.00 17 1 -0.00 0.00 0.03 -0.00 0.00 0.01 0.53 0.13 -0.00 18 1 0.05 0.03 0.02 0.01 0.01 0.00 -0.16 -0.29 0.02 19 1 -0.05 -0.03 0.02 -0.01 -0.01 0.00 -0.16 -0.29 -0.02 19 20 21 A" A' A" Frequencies -- 804.9774 865.2834 881.7227 Red. masses -- 3.1024 5.8423 1.6129 Frc consts -- 1.1844 2.5772 0.7388 IR Inten -- 0.0154 2.1547 2.6802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.02 0.04 0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 -0.07 -0.09 0.12 -0.00 -0.00 0.00 -0.01 3 6 0.00 -0.00 0.33 0.08 -0.08 -0.00 0.00 -0.00 0.06 4 6 0.00 -0.00 -0.23 -0.13 0.08 0.00 -0.00 0.00 -0.09 5 6 0.00 -0.00 0.03 -0.24 0.13 -0.00 -0.00 0.00 0.07 6 6 -0.00 0.00 -0.00 0.00 -0.22 -0.00 -0.00 -0.00 0.07 7 6 -0.00 -0.00 0.10 0.30 0.17 0.00 0.00 0.00 -0.03 8 6 -0.00 -0.00 0.05 0.02 0.12 0.00 0.00 0.00 -0.14 9 6 -0.00 0.00 0.04 -0.09 0.01 -0.00 -0.00 0.00 0.11 10 8 0.00 0.00 -0.01 0.00 -0.24 0.00 -0.00 -0.00 -0.02 11 1 0.00 0.00 0.11 0.01 -0.25 0.00 0.00 -0.00 -0.06 12 1 -0.00 -0.00 -0.63 -0.09 -0.06 -0.00 -0.00 -0.00 0.72 13 1 0.00 -0.00 -0.47 0.19 0.37 -0.00 0.00 0.00 0.26 14 1 -0.00 -0.00 -0.39 -0.07 -0.21 0.00 -0.00 -0.00 -0.48 15 1 0.00 -0.00 0.17 -0.10 0.39 0.00 -0.00 0.00 -0.34 16 8 0.00 -0.00 -0.09 0.12 -0.08 0.00 0.00 -0.00 -0.01 17 1 0.00 0.00 0.03 0.30 0.10 -0.00 0.00 0.00 0.00 18 1 0.04 0.03 0.01 -0.04 -0.12 0.01 0.01 0.00 0.00 19 1 -0.04 -0.03 0.01 -0.04 -0.12 -0.01 -0.01 -0.00 0.00 22 23 24 A' A" A" Frequencies -- 970.1813 979.7317 993.5362 Red. masses -- 7.4741 1.3667 1.3129 Frc consts -- 4.1449 0.7729 0.7636 IR Inten -- 15.1942 1.2962 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.22 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 -0.32 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.15 -0.32 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.01 4 6 -0.11 -0.12 0.00 0.00 0.00 0.04 -0.00 -0.00 0.01 5 6 -0.00 0.06 -0.00 0.00 -0.00 -0.12 0.00 0.00 -0.08 6 6 0.02 0.24 0.00 -0.00 -0.00 0.03 0.00 0.00 0.10 7 6 -0.04 -0.05 0.00 0.00 0.00 0.10 -0.00 -0.00 -0.10 8 6 0.14 -0.08 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.05 9 6 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 10 8 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.06 -0.08 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 12 1 0.18 -0.04 0.00 -0.00 0.00 0.42 0.00 0.00 -0.29 13 1 0.02 -0.14 -0.00 -0.00 0.00 -0.56 -0.00 -0.00 0.57 14 1 0.18 0.24 0.00 -0.00 -0.00 -0.18 0.00 0.00 -0.55 15 1 -0.03 0.03 0.00 0.00 0.00 0.67 0.00 0.00 0.50 16 8 0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.36 0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.23 0.08 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.23 0.08 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 25 26 27 A' A' A' Frequencies -- 1055.8716 1102.1537 1134.6797 Red. masses -- 2.3995 4.1467 1.9753 Frc consts -- 1.5762 2.9678 1.4984 IR Inten -- 41.2485 122.4930 120.4025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.00 0.16 0.04 0.00 -0.06 -0.03 -0.00 2 8 0.07 0.05 0.00 -0.17 -0.16 -0.00 0.07 0.08 0.00 3 6 0.01 -0.00 -0.00 0.05 0.17 0.00 -0.05 -0.11 -0.00 4 6 -0.02 -0.04 -0.00 0.25 0.05 0.00 -0.00 -0.08 -0.00 5 6 -0.08 -0.03 -0.00 -0.14 0.02 0.00 -0.13 0.01 0.00 6 6 -0.08 0.20 -0.00 -0.01 -0.05 0.00 0.08 0.02 0.00 7 6 0.17 0.03 0.00 0.13 0.01 -0.00 0.02 -0.04 0.00 8 6 0.08 -0.13 0.00 -0.18 0.04 -0.00 -0.07 0.08 0.00 9 6 -0.05 0.00 0.00 0.08 -0.04 -0.00 0.08 -0.01 0.00 10 8 0.00 0.02 0.00 0.01 0.03 -0.00 -0.01 0.01 -0.00 11 1 0.04 -0.07 0.00 -0.06 0.16 -0.00 -0.09 0.21 0.00 12 1 -0.18 -0.56 -0.00 -0.33 -0.20 -0.00 0.09 0.36 0.00 13 1 0.27 -0.12 -0.00 0.29 -0.29 0.00 0.24 -0.45 -0.00 14 1 -0.35 0.22 -0.00 0.03 -0.05 0.00 0.58 0.02 0.00 15 1 -0.31 -0.41 0.00 -0.38 -0.39 0.00 -0.27 -0.22 -0.00 16 8 0.00 0.00 0.00 -0.07 -0.01 -0.00 -0.00 0.02 0.00 17 1 0.00 -0.01 0.00 -0.22 -0.05 -0.00 0.03 -0.00 0.00 18 1 -0.04 -0.02 0.01 0.09 0.08 -0.05 0.01 0.04 0.01 19 1 -0.04 -0.02 -0.01 0.09 0.08 0.05 0.01 0.04 -0.01 28 29 30 A" A' A' Frequencies -- 1172.2720 1178.6952 1207.0800 Red. masses -- 1.2707 1.1902 1.4988 Frc consts -- 1.0288 0.9742 1.2867 IR Inten -- 0.7667 40.8367 35.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.00 -0.01 -0.00 -0.05 0.13 0.00 2 8 -0.00 -0.00 0.06 0.01 0.02 0.00 0.04 -0.11 -0.00 3 6 0.00 0.00 -0.01 -0.02 -0.04 -0.00 0.01 0.05 0.00 4 6 0.00 0.00 -0.00 0.03 0.02 -0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.01 -0.00 6 6 -0.00 -0.00 0.00 0.06 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 0.00 0.00 -0.04 0.06 0.00 0.01 0.01 -0.00 8 6 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.01 0.01 0.00 9 6 0.00 -0.00 0.00 0.01 0.04 -0.00 -0.03 -0.03 0.00 10 8 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.00 11 1 0.00 -0.00 0.02 -0.01 0.02 0.00 0.05 -0.12 -0.00 12 1 -0.00 -0.00 -0.00 -0.27 -0.42 -0.00 0.06 0.08 0.00 13 1 -0.00 0.00 -0.00 -0.30 0.53 -0.00 -0.04 0.10 -0.00 14 1 -0.00 -0.00 0.00 0.51 -0.01 0.00 0.25 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.13 -0.26 0.00 -0.11 -0.17 -0.00 16 8 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 0.00 17 1 0.00 0.00 0.30 -0.05 -0.02 0.00 0.57 0.25 -0.00 18 1 0.60 0.23 0.17 0.03 0.05 -0.01 -0.17 -0.42 0.10 19 1 -0.60 -0.23 0.17 0.03 0.05 0.01 -0.17 -0.42 -0.10 31 32 33 A' A' A' Frequencies -- 1227.5431 1261.7667 1291.0745 Red. masses -- 1.7500 2.2781 4.2606 Frc consts -- 1.5537 2.1369 4.1843 IR Inten -- 69.2211 56.3744 299.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.00 0.01 0.00 -0.04 -0.00 0.00 2 8 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.05 0.06 -0.00 3 6 -0.07 -0.11 0.00 -0.05 -0.09 0.00 -0.11 -0.22 0.00 4 6 0.05 0.05 0.00 0.06 0.22 -0.00 0.31 -0.05 0.00 5 6 0.01 0.00 -0.00 0.07 -0.06 0.00 0.02 0.17 0.00 6 6 -0.01 -0.02 -0.00 0.01 -0.04 -0.00 -0.08 -0.07 0.00 7 6 -0.03 0.01 -0.00 -0.02 -0.04 0.00 0.08 -0.01 0.00 8 6 -0.08 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.01 -0.00 9 6 0.14 0.07 0.00 -0.06 0.16 0.00 -0.09 -0.18 -0.00 10 8 0.02 -0.05 0.00 -0.01 -0.08 -0.00 -0.05 0.14 -0.00 11 1 -0.17 0.38 -0.00 0.12 -0.33 -0.00 0.29 -0.58 -0.00 12 1 -0.32 -0.39 0.00 0.18 0.28 0.00 0.01 0.07 0.00 13 1 0.07 -0.19 0.00 0.07 -0.21 -0.00 -0.14 0.38 0.00 14 1 -0.40 -0.01 -0.00 -0.26 -0.05 0.00 -0.22 -0.07 -0.00 15 1 0.20 0.34 -0.00 -0.27 -0.67 0.00 0.04 0.19 -0.00 16 8 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.06 0.06 -0.00 17 1 0.32 0.13 -0.00 0.06 0.02 -0.00 0.16 0.04 -0.00 18 1 -0.03 -0.13 0.06 0.02 0.01 0.01 0.05 0.05 0.03 19 1 -0.03 -0.13 -0.06 0.02 0.01 -0.01 0.05 0.05 -0.03 34 35 36 A' A' A' Frequencies -- 1346.2770 1403.0880 1469.0747 Red. masses -- 3.8774 1.4475 1.1908 Frc consts -- 4.1405 1.6789 1.5141 IR Inten -- 52.9640 23.4485 7.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.06 -0.00 2 8 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 3 6 0.02 0.04 -0.00 -0.00 -0.01 -0.00 0.03 0.02 0.00 4 6 0.11 -0.19 0.00 -0.02 -0.03 0.00 -0.01 0.02 0.00 5 6 0.09 0.07 -0.00 0.06 0.10 0.00 0.00 -0.02 0.00 6 6 -0.19 0.00 -0.00 -0.03 -0.01 0.00 -0.03 -0.00 0.00 7 6 -0.01 -0.14 -0.00 0.06 -0.10 0.00 -0.00 0.03 0.00 8 6 0.12 0.23 0.00 -0.02 0.03 -0.00 0.02 -0.00 -0.00 9 6 -0.11 0.22 -0.00 -0.06 -0.02 -0.00 -0.01 -0.02 -0.00 10 8 -0.02 -0.11 0.00 0.05 -0.02 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.14 -0.00 -0.28 0.69 -0.00 0.00 -0.01 -0.00 12 1 -0.33 -0.48 -0.00 0.06 0.16 -0.00 0.00 -0.04 -0.00 13 1 0.09 -0.35 0.00 -0.19 0.35 0.00 0.06 -0.09 0.00 14 1 0.47 -0.01 -0.00 -0.23 -0.00 0.00 0.13 -0.01 0.00 15 1 0.14 0.15 -0.00 -0.19 -0.33 0.00 0.04 0.03 0.00 16 8 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 17 1 -0.04 -0.01 -0.00 0.11 0.03 0.00 0.65 0.10 0.00 18 1 -0.02 -0.03 -0.00 0.06 0.04 0.03 0.29 0.41 0.07 19 1 -0.02 -0.03 0.00 0.06 0.04 -0.03 0.29 0.41 -0.07 37 38 39 A" A' A' Frequencies -- 1480.5537 1498.0493 1507.0731 Red. masses -- 1.0454 1.0642 2.7484 Frc consts -- 1.3501 1.4071 3.6779 IR Inten -- 10.0946 20.1901 121.0444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 -0.04 0.03 0.00 -0.03 -0.01 0.00 2 8 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.02 0.00 3 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.04 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.02 -0.00 0.08 -0.14 -0.00 5 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.13 -0.04 0.00 6 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.13 0.09 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.10 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.10 -0.07 -0.00 9 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.22 -0.00 10 8 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.05 -0.00 11 1 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.09 -0.28 -0.00 12 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.16 0.39 -0.00 13 1 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.26 0.46 -0.00 14 1 0.00 0.00 -0.00 0.08 -0.00 -0.00 -0.33 0.11 0.00 15 1 0.00 0.00 0.00 0.03 0.02 -0.00 0.05 0.30 0.00 16 8 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.00 17 1 -0.00 -0.00 0.73 -0.29 -0.04 -0.00 0.10 0.01 -0.00 18 1 -0.08 -0.47 0.07 0.48 -0.25 0.40 0.16 0.05 0.09 19 1 0.08 0.47 0.07 0.48 -0.25 -0.40 0.16 0.05 -0.09 40 41 42 A' A' A' Frequencies -- 1518.3055 1615.9453 1655.6764 Red. masses -- 2.1734 4.7774 5.4302 Frc consts -- 2.9520 7.3502 8.7704 IR Inten -- 37.8141 54.7833 129.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 3 6 0.03 0.03 0.00 0.02 0.01 -0.00 -0.07 -0.00 -0.00 4 6 -0.09 -0.08 -0.00 0.15 -0.18 -0.00 0.14 0.14 -0.00 5 6 0.00 0.13 0.00 -0.04 0.11 0.00 -0.21 -0.23 -0.00 6 6 0.16 -0.05 0.00 0.17 -0.11 -0.00 0.23 0.10 -0.00 7 6 -0.10 -0.03 0.00 -0.18 0.30 -0.00 -0.07 -0.14 -0.00 8 6 0.04 0.12 0.00 0.09 -0.18 -0.00 0.17 0.24 0.00 9 6 0.09 -0.04 -0.00 -0.25 0.09 0.00 -0.23 -0.16 0.00 10 8 -0.04 0.02 -0.00 0.05 -0.03 -0.00 0.04 0.01 0.00 11 1 0.14 -0.38 -0.00 -0.18 0.48 -0.00 -0.15 0.39 -0.00 12 1 -0.25 -0.34 -0.00 0.23 0.00 0.00 -0.16 -0.31 -0.00 13 1 -0.09 -0.10 0.00 0.24 -0.47 -0.00 -0.18 0.03 0.00 14 1 -0.53 -0.05 0.00 -0.15 -0.12 0.00 -0.28 0.12 -0.00 15 1 -0.28 -0.35 0.00 -0.14 -0.06 0.00 0.13 0.39 -0.00 16 8 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 17 1 0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 18 1 0.13 0.02 0.08 -0.03 -0.01 -0.01 -0.03 -0.00 -0.02 19 1 0.13 0.02 -0.08 -0.03 -0.01 0.01 -0.03 -0.00 0.02 43 44 45 A' A' A" Frequencies -- 1765.5354 3059.2234 3136.1149 Red. masses -- 11.3236 1.0282 1.1078 Frc consts -- 20.7963 5.6698 6.4194 IR Inten -- 327.6681 33.4330 11.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.04 0.01 0.00 -0.00 0.00 -0.10 2 8 -0.04 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.69 -0.34 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.08 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.07 0.18 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 12 1 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.02 0.01 -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 0.09 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.42 0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.23 -0.06 -0.00 0.10 -0.48 0.00 0.00 -0.00 -0.02 18 1 -0.03 -0.13 -0.02 -0.31 0.16 0.51 -0.36 0.20 0.57 19 1 -0.03 -0.13 0.02 -0.31 0.16 -0.51 0.36 -0.20 0.57 46 47 48 A' A' A' Frequencies -- 3157.0535 3168.2404 3185.8778 Red. masses -- 1.1078 1.0871 1.0894 Frc consts -- 6.5052 6.4292 6.5149 IR Inten -- 9.4881 4.7213 6.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 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 0.02 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.07 0.00 7 6 0.00 0.00 0.00 -0.07 -0.04 0.00 -0.02 -0.01 -0.00 8 6 -0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 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 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.26 0.15 -0.00 -0.34 0.21 -0.00 13 1 -0.00 -0.00 0.00 0.76 0.42 -0.00 0.22 0.11 -0.00 14 1 0.00 0.00 0.00 -0.01 -0.38 0.00 0.01 0.76 0.00 15 1 0.00 -0.00 -0.00 -0.09 0.05 0.00 0.38 -0.22 0.00 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.18 0.85 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.17 0.08 0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.17 0.08 -0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 50 51 A' A' A' Frequencies -- 3193.1487 3201.7570 3654.7234 Red. masses -- 1.0935 1.0949 1.0652 Frc consts -- 6.5692 6.6133 8.3826 IR Inten -- 4.3224 6.5219 327.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 0.01 -0.00 -0.06 0.03 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 7 6 -0.03 -0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 8 6 -0.06 0.04 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.91 0.42 0.00 12 1 0.72 -0.45 0.00 -0.14 0.09 -0.00 -0.00 -0.00 0.00 13 1 0.34 0.19 0.00 -0.15 -0.08 0.00 0.00 0.00 0.00 14 1 -0.00 0.13 -0.00 -0.01 -0.50 -0.00 -0.00 -0.00 0.00 15 1 0.29 -0.17 -0.00 0.72 -0.41 -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 -- 794.796309 2177.099935 2960.524014 X 0.818343 -0.574731 0.000000 Y 0.574731 0.818343 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) 0.10898 0.03978 0.02926 Rotational constants (GHZ): 2.27070 0.82897 0.60960 Zero-point vibrational energy 387524.0 (Joules/Mol) 92.62046 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.86 141.98 193.92 247.91 266.05 (Kelvin) 373.40 475.25 507.40 572.22 641.56 778.32 779.66 813.51 882.47 964.01 1022.27 1106.00 1155.05 1158.18 1244.95 1268.60 1395.87 1409.62 1429.48 1519.16 1585.75 1632.55 1686.64 1695.88 1736.72 1766.16 1815.40 1857.57 1936.99 2018.73 2113.67 2130.19 2155.36 2168.34 2184.50 2324.98 2382.15 2540.21 4401.54 4512.17 4542.30 4558.39 4583.77 4594.23 4606.61 5258.33 Zero-point correction= 0.147600 (Hartree/Particle) Thermal correction to Energy= 0.157302 Thermal correction to Enthalpy= 0.158246 Thermal correction to Gibbs Free Energy= 0.112174 Sum of electronic and zero-point Energies= -535.376521 Sum of electronic and thermal Energies= -535.366819 Sum of electronic and thermal Enthalpies= -535.365875 Sum of electronic and thermal Free Energies= -535.411948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.709 36.442 96.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.017 Vibrational 96.931 30.480 25.984 Vibration 1 0.596 1.975 4.586 Vibration 2 0.604 1.950 3.480 Vibration 3 0.613 1.919 2.877 Vibration 4 0.626 1.877 2.410 Vibration 5 0.631 1.860 2.278 Vibration 6 0.668 1.747 1.665 Vibration 7 0.713 1.615 1.259 Vibration 8 0.729 1.570 1.154 Vibration 9 0.764 1.475 0.971 Vibration 10 0.805 1.370 0.808 Vibration 11 0.896 1.160 0.563 Vibration 12 0.897 1.157 0.561 Vibration 13 0.921 1.106 0.513 Vibration 14 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.253375D-51 -51.596236 -118.804723 Total V=0 0.197260D+17 16.295039 37.520713 Vib (Bot) 0.424370D-65 -65.372255 -150.525179 Vib (Bot) 1 0.367600D+01 0.565375 1.301825 Vib (Bot) 2 0.208026D+01 0.318118 0.732493 Vib (Bot) 3 0.151070D+01 0.179177 0.412571 Vib (Bot) 4 0.116869D+01 0.067699 0.155882 Vib (Bot) 5 0.108431D+01 0.035153 0.080943 Vib (Bot) 6 0.748591D+00 -0.125755 -0.289562 Vib (Bot) 7 0.565554D+00 -0.247526 -0.569949 Vib (Bot) 8 0.522253D+00 -0.282119 -0.649603 Vib (Bot) 9 0.448902D+00 -0.347848 -0.800950 Vib (Bot) 10 0.385857D+00 -0.413573 -0.952288 Vib (Bot) 11 0.292611D+00 -0.533710 -1.228913 Vib (Bot) 12 0.291849D+00 -0.534842 -1.231520 Vib (Bot) 13 0.273429D+00 -0.563156 -1.296715 Vib (Bot) 14 0.240102D+00 -0.619605 -1.426693 Vib (V=0) 0.330384D+03 2.519019 5.800257 Vib (V=0) 1 0.420985D+01 0.624266 1.437427 Vib (V=0) 2 0.263951D+01 0.421523 0.970592 Vib (V=0) 3 0.209129D+01 0.320414 0.737781 Vib (V=0) 4 0.177115D+01 0.248256 0.571631 Vib (V=0) 5 0.169404D+01 0.228923 0.527115 Vib (V=0) 6 0.140022D+01 0.146195 0.336627 Vib (V=0) 7 0.125489D+01 0.098604 0.227044 Vib (V=0) 8 0.122301D+01 0.087431 0.201318 Vib (V=0) 9 0.117195D+01 0.068908 0.158667 Vib (V=0) 10 0.113157D+01 0.053683 0.123610 Vib (V=0) 11 0.107933D+01 0.033153 0.076339 Vib (V=0) 12 0.107894D+01 0.032999 0.075982 Vib (V=0) 13 0.106988D+01 0.029335 0.067546 Vib (V=0) 14 0.105466D+01 0.023113 0.053219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.810209D+06 5.908597 13.605047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048502 -0.000000000 0.000051126 2 8 -0.000080232 -0.000000000 -0.000085568 3 6 0.000106820 0.000000000 0.000066474 4 6 -0.000036902 0.000000000 -0.000018221 5 6 0.000090377 0.000000000 0.000040661 6 6 -0.000006030 -0.000000000 -0.000083074 7 6 -0.000067434 0.000000000 0.000004899 8 6 0.000022038 0.000000000 0.000115722 9 6 0.000119077 -0.000000000 -0.000004671 10 8 -0.000090654 0.000000000 -0.000009560 11 1 -0.000050045 -0.000000000 -0.000090127 12 1 0.000012482 -0.000000000 -0.000002713 13 1 0.000028533 -0.000000000 0.000001425 14 1 -0.000005646 0.000000000 0.000026226 15 1 -0.000016265 0.000000000 0.000014493 16 8 -0.000065979 0.000000000 -0.000012400 17 1 -0.000004512 -0.000000000 -0.000002369 18 1 -0.000002065 0.000006074 -0.000006162 19 1 -0.000002065 -0.000006074 -0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119077 RMS 0.000044220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168947 RMS 0.000034462 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 --- 0.00236 0.00436 0.01093 0.01646 0.01750 Eigenvalues --- 0.01811 0.01995 0.02073 0.02384 0.02702 Eigenvalues --- 0.02810 0.02904 0.03560 0.06985 0.08240 Eigenvalues --- 0.08404 0.10825 0.11315 0.12259 0.12347 Eigenvalues --- 0.12575 0.17783 0.18444 0.18652 0.19240 Eigenvalues --- 0.19490 0.19836 0.20633 0.21860 0.23171 Eigenvalues --- 0.25552 0.28422 0.33136 0.33697 0.34004 Eigenvalues --- 0.34448 0.34946 0.35612 0.35946 0.36009 Eigenvalues --- 0.36052 0.37264 0.40636 0.41465 0.44190 Eigenvalues --- 0.46447 0.46796 0.49883 0.52189 0.73899 Eigenvalues --- 0.84853 Angle between quadratic step and forces= 31.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030420 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.48D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72518 -0.00004 0.00000 -0.00015 -0.00015 2.72503 R2 2.05391 0.00001 0.00000 0.00003 0.00003 2.05394 R3 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R4 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R5 2.58959 0.00006 0.00000 0.00031 0.00031 2.58990 R6 2.79666 -0.00001 0.00000 -0.00011 -0.00011 2.79655 R7 2.27903 -0.00005 0.00000 -0.00007 -0.00007 2.27896 R8 2.65416 0.00006 0.00000 0.00021 0.00021 2.65437 R9 2.66807 0.00002 0.00000 -0.00010 -0.00010 2.66797 R10 2.60800 -0.00004 0.00000 -0.00016 -0.00016 2.60784 R11 2.04499 -0.00002 0.00000 -0.00007 -0.00007 2.04492 R12 2.64077 0.00001 0.00000 0.00011 0.00011 2.64087 R13 2.04524 0.00001 0.00000 0.00003 0.00003 2.04527 R14 2.61176 -0.00003 0.00000 -0.00014 -0.00014 2.61162 R15 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R16 2.64269 0.00010 0.00000 0.00027 0.00027 2.64296 R17 2.04582 -0.00001 0.00000 -0.00004 -0.00004 2.04578 R18 2.55398 0.00017 0.00000 0.00032 0.00032 2.55430 R19 1.83715 0.00008 0.00000 0.00015 0.00015 1.83730 A1 1.84112 -0.00000 0.00000 -0.00000 -0.00000 1.84111 A2 1.92190 0.00001 0.00000 0.00010 0.00010 1.92200 A3 1.92190 0.00001 0.00000 0.00010 0.00010 1.92200 A4 1.93394 -0.00001 0.00000 -0.00009 -0.00009 1.93384 A5 1.93394 -0.00001 0.00000 -0.00009 -0.00009 1.93384 A6 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A7 2.02183 -0.00009 0.00000 -0.00034 -0.00034 2.02150 A8 1.97721 0.00006 0.00000 0.00017 0.00017 1.97738 A9 2.11771 -0.00008 0.00000 -0.00027 -0.00027 2.11744 A10 2.18826 0.00002 0.00000 0.00010 0.00010 2.18836 A11 2.02988 -0.00002 0.00000 -0.00004 -0.00004 2.02985 A12 2.18144 0.00002 0.00000 -0.00001 -0.00001 2.18143 A13 2.07186 0.00000 0.00000 0.00005 0.00005 2.07191 A14 2.12157 -0.00001 0.00000 -0.00015 -0.00015 2.12143 A15 2.04979 0.00001 0.00000 0.00006 0.00006 2.04984 A16 2.11183 0.00000 0.00000 0.00009 0.00009 2.11192 A17 2.07905 0.00003 0.00000 0.00015 0.00015 2.07920 A18 2.10008 0.00001 0.00000 0.00018 0.00018 2.10026 A19 2.10405 -0.00004 0.00000 -0.00033 -0.00033 2.10373 A20 2.10515 0.00001 0.00000 0.00002 0.00002 2.10517 A21 2.09519 -0.00003 0.00000 -0.00030 -0.00030 2.09489 A22 2.08285 0.00003 0.00000 0.00028 0.00028 2.08313 A23 2.10491 -0.00001 0.00000 -0.00011 -0.00011 2.10480 A24 2.11942 -0.00000 0.00000 0.00007 0.00007 2.11949 A25 2.05885 0.00001 0.00000 0.00004 0.00004 2.05889 A26 2.08383 -0.00002 0.00000 0.00004 0.00004 2.08387 A27 2.17076 0.00002 0.00000 0.00005 0.00005 2.17080 A28 2.02860 -0.00000 0.00000 -0.00009 -0.00009 2.02852 A29 1.89567 0.00011 0.00000 0.00040 0.00040 1.89607 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05406 -0.00001 0.00000 -0.00006 -0.00006 -1.05413 D3 1.05406 0.00001 0.00000 0.00006 0.00006 1.05413 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 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 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.510698D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4421 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4799 -DE/DX = 0.0 ! ! R7 R(3,16) 1.206 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4119 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3801 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0822 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3974 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3821 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0001 ! ! R17 R(8,12) 1.0826 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3515 -DE/DX = 0.0002 ! ! R19 R(10,11) 0.9722 -DE/DX = 0.0001 ! ! A1 A(2,1,17) 105.4883 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1168 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.1168 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.8064 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8064 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.4513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8426 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 113.286 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.3361 -DE/DX = -0.0001 ! ! A10 A(4,3,16) 125.3778 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.3038 -DE/DX = 0.0 ! ! A12 A(3,4,9) 124.9873 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.7089 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.5572 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.444 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.9988 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1209 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.3257 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.5534 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6159 -DE/DX = 0.0 ! ! A21 A(6,7,13) 120.0455 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.3386 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.6026 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.434 -DE/DX = 0.0 ! ! A25 A(9,8,12) 117.9634 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.3946 -DE/DX = 0.0 ! ! A27 A(4,9,10) 124.3751 -DE/DX = 0.0 ! ! A28 A(8,9,10) 116.2303 -DE/DX = 0.0 ! ! A29 A(9,10,11) 108.6141 -DE/DX = 0.0001 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.3933 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.3933 -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) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 180.0 -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 0.435773D+00 0.110763D+01 0.369464D+01 x -0.385947D+00 -0.980980D+00 -0.327220D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.202344D+00 -0.514308D+00 -0.171555D+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 0.107286D+03 0.158981D+02 0.176890D+02 aniso 0.738481D+02 0.109432D+02 0.121759D+02 xx 0.114274D+03 0.169337D+02 0.188413D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618937D+02 0.917170D+01 0.102049D+02 zx 0.507955D+01 0.752712D+00 0.837505D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145689D+03 0.215889D+02 0.240209D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.17985593 0.00000000 -0.33648547 8 -2.61730899 0.00000000 -1.55526997 6 -2.58460757 -0.00000000 -4.14465056 6 -5.13929127 -0.00000000 -5.28258160 6 -5.24554063 -0.00000000 -7.93461125 6 -7.52072521 -0.00000000 -9.20945037 6 -9.76954503 0.00000000 -7.82509120 6 -9.72395274 0.00000000 -5.21373246 6 -7.42619625 0.00000000 -3.90830131 8 -7.57641769 0.00000000 -1.35874561 1 -5.87287267 0.00000000 -0.67094863 1 -11.45063683 0.00000000 -4.11649633 1 -11.57219130 0.00000000 -8.79727355 1 -7.55866093 -0.00000000 -11.25433713 1 -3.46987605 -0.00000000 -8.94900537 8 -0.62320649 -0.00000000 -5.30520064 1 -0.57449896 0.00000000 1.67915203 1 0.87984995 -1.67957832 -0.87366048 1 0.87984995 1.67957832 -0.87366048 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.435773D+00 0.110763D+01 0.369464D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.435773D+00 0.110763D+01 0.369464D+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 0.107286D+03 0.158981D+02 0.176890D+02 aniso 0.738481D+02 0.109432D+02 0.121759D+02 xx 0.134738D+03 0.199661D+02 0.222153D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618937D+02 0.917170D+01 0.102049D+02 zx 0.158082D+02 0.234254D+01 0.260642D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125225D+03 0.185565D+02 0.206469D+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\\0,1\C,0.1135078074,0.,0.166972 7653\O,0.0857988042,0.,1.6088103727\C,1.3074023135,0.,2.2297332847\C,1 .2129943072,0.,3.7066466323\C,2.4298173715,0.,4.4080855852\C,2.4682513 233,0.,5.7876460669\C,1.2668736465,0.,6.5014457743\C,0.0542075305,0.,5 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job was punched. It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 48 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 48 minutes 54.3 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 15:10:52 2025.