Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254261/Gau-8757.inp" -scrdir="/scratch/webmo-13362/254261/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8758. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 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): 2.1763931 0.7562056 0.5632059 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.9804637356 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 6.99D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.294127155 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0118 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20625 -19.15467 -19.15339 -10.34611 -10.27559 Alpha occ. eigenvalues -- -10.25678 -10.22954 -10.21698 -10.21613 -10.20878 Alpha occ. eigenvalues -- -10.20613 -1.05780 -0.99697 -0.97896 -0.85191 Alpha occ. eigenvalues -- -0.76661 -0.74426 -0.72079 -0.63841 -0.60827 Alpha occ. eigenvalues -- -0.57337 -0.52728 -0.50991 -0.48628 -0.46858 Alpha occ. eigenvalues -- -0.45918 -0.44980 -0.44137 -0.43190 -0.40820 Alpha occ. eigenvalues -- -0.38874 -0.37203 -0.37080 -0.36819 -0.32097 Alpha occ. eigenvalues -- -0.31542 -0.30537 -0.28127 -0.26246 -0.23196 Alpha virt. eigenvalues -- -0.06259 -0.00902 0.02896 0.04830 0.06776 Alpha virt. eigenvalues -- 0.10079 0.11702 0.13851 0.14995 0.15006 Alpha virt. eigenvalues -- 0.15999 0.16458 0.17339 0.17784 0.21589 Alpha virt. eigenvalues -- 0.24225 0.26507 0.30316 0.30701 0.33487 Alpha virt. eigenvalues -- 0.36249 0.47892 0.48378 0.50006 0.50373 Alpha virt. eigenvalues -- 0.52056 0.52687 0.54127 0.55222 0.56014 Alpha virt. eigenvalues -- 0.56118 0.58885 0.59397 0.59516 0.59724 Alpha virt. eigenvalues -- 0.62609 0.63479 0.65602 0.69600 0.70697 Alpha virt. eigenvalues -- 0.71161 0.77676 0.78696 0.81287 0.81927 Alpha virt. eigenvalues -- 0.83248 0.84425 0.84495 0.88286 0.89252 Alpha virt. eigenvalues -- 0.90830 0.90881 0.94192 0.94608 0.95916 Alpha virt. eigenvalues -- 0.98619 0.99742 1.03521 1.04695 1.05580 Alpha virt. eigenvalues -- 1.05771 1.07908 1.13255 1.17460 1.21361 Alpha virt. eigenvalues -- 1.22777 1.23495 1.27810 1.29752 1.30457 Alpha virt. eigenvalues -- 1.37429 1.38350 1.39148 1.42967 1.43646 Alpha virt. eigenvalues -- 1.46331 1.48230 1.50095 1.51507 1.56681 Alpha virt. eigenvalues -- 1.59704 1.62060 1.70196 1.73582 1.74463 Alpha virt. eigenvalues -- 1.75688 1.77250 1.78093 1.82663 1.83281 Alpha virt. eigenvalues -- 1.88053 1.89049 1.92212 1.92598 1.94536 Alpha virt. eigenvalues -- 1.94672 1.94743 1.99812 2.01927 2.05476 Alpha virt. eigenvalues -- 2.07832 2.09390 2.11105 2.18856 2.19031 Alpha virt. eigenvalues -- 2.21496 2.24446 2.25293 2.26887 2.31127 Alpha virt. eigenvalues -- 2.31309 2.35174 2.38860 2.43786 2.47318 Alpha virt. eigenvalues -- 2.52379 2.52787 2.60699 2.61261 2.65019 Alpha virt. eigenvalues -- 2.67507 2.71006 2.73778 2.76944 2.81232 Alpha virt. eigenvalues -- 2.91877 2.93102 2.99262 3.11414 3.32894 Alpha virt. eigenvalues -- 3.90361 3.96907 4.02433 4.06382 4.11672 Alpha virt. eigenvalues -- 4.17009 4.25689 4.32451 4.36366 4.42702 Alpha virt. eigenvalues -- 4.70770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891868 0.191937 -0.007403 0.003284 -0.000051 0.000000 2 O 0.191937 8.375496 0.162500 -0.044264 0.002652 -0.000008 3 C -0.007403 0.162500 4.502657 0.342422 -0.043201 0.004630 4 C 0.003284 -0.044264 0.342422 5.055877 0.472149 -0.024281 5 C -0.000051 0.002652 -0.043201 0.472149 5.009168 0.495803 6 C 0.000000 -0.000008 0.004630 -0.024281 0.495803 4.923957 7 C 0.000000 -0.000002 0.000118 -0.029687 -0.028188 0.516454 8 C 0.000002 0.000052 0.003839 -0.043783 -0.035815 -0.029936 9 C -0.000132 -0.000098 -0.041134 0.391723 -0.033166 -0.034153 10 O 0.000951 -0.030907 -0.008146 -0.048468 0.003747 -0.000032 11 H -0.001403 0.049220 0.001181 -0.003355 -0.000257 -0.000002 12 H 0.000000 0.000002 -0.000076 0.005567 0.000104 0.004230 13 H 0.000000 0.000000 0.000004 0.000353 0.004033 -0.039736 14 H 0.000000 0.000000 -0.000103 0.003134 -0.036771 0.361956 15 H -0.000008 0.000130 -0.006274 -0.034818 0.354398 -0.037353 16 O 0.006340 -0.064661 0.484153 -0.065689 0.001455 0.000660 17 H 0.377145 -0.023718 0.002686 0.000023 0.000001 0.000000 18 H 0.373705 -0.028458 -0.003051 -0.000058 -0.000004 0.000000 19 H 0.373705 -0.028458 -0.003051 -0.000058 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000132 0.000951 -0.001403 0.000000 2 O -0.000002 0.000052 -0.000098 -0.030907 0.049220 0.000002 3 C 0.000118 0.003839 -0.041134 -0.008146 0.001181 -0.000076 4 C -0.029687 -0.043783 0.391723 -0.048468 -0.003355 0.005567 5 C -0.028188 -0.035815 -0.033166 0.003747 -0.000257 0.000104 6 C 0.516454 -0.029936 -0.034153 -0.000032 -0.000002 0.004230 7 C 4.877456 0.518511 -0.016585 0.002272 -0.000071 -0.042839 8 C 0.518511 4.978080 0.499595 -0.042097 0.002382 0.350142 9 C -0.016585 0.499595 4.668964 0.273282 -0.013971 -0.031819 10 O 0.002272 -0.042097 0.273282 8.355300 0.210587 0.000020 11 H -0.000071 0.002382 -0.013971 0.210587 0.311858 -0.000055 12 H -0.042839 0.350142 -0.031819 0.000020 -0.000055 0.562817 13 H 0.361481 -0.037920 0.003510 -0.000027 0.000001 -0.004943 14 H -0.040026 0.003817 0.000658 0.000001 0.000000 -0.000136 15 H 0.003796 0.000251 0.003809 -0.000023 -0.000006 0.000011 16 O -0.000003 -0.000070 0.002862 0.000017 0.000335 0.000000 17 H 0.000000 0.000000 -0.000016 0.000075 -0.000472 0.000000 18 H 0.000000 0.000000 0.000009 -0.000037 0.000271 0.000000 19 H 0.000000 0.000000 0.000009 -0.000037 0.000271 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000008 0.006340 0.377145 0.373705 2 O 0.000000 0.000000 0.000130 -0.064661 -0.023718 -0.028458 3 C 0.000004 -0.000103 -0.006274 0.484153 0.002686 -0.003051 4 C 0.000353 0.003134 -0.034818 -0.065689 0.000023 -0.000058 5 C 0.004033 -0.036771 0.354398 0.001455 0.000001 -0.000004 6 C -0.039736 0.361956 -0.037353 0.000660 0.000000 0.000000 7 C 0.361481 -0.040026 0.003796 -0.000003 0.000000 0.000000 8 C -0.037920 0.003817 0.000251 -0.000070 0.000000 0.000000 9 C 0.003510 0.000658 0.003809 0.002862 -0.000016 0.000009 10 O -0.000027 0.000001 -0.000023 0.000017 0.000075 -0.000037 11 H 0.000001 0.000000 -0.000006 0.000335 -0.000472 0.000271 12 H -0.004943 -0.000136 0.000011 0.000000 0.000000 0.000000 13 H 0.568366 -0.004202 -0.000137 0.000000 0.000000 0.000000 14 H -0.004202 0.573055 -0.004085 0.000000 0.000000 0.000000 15 H -0.000137 -0.004085 0.535763 0.011297 0.000000 -0.000001 16 O 0.000000 0.000000 0.011297 8.091494 0.000218 0.003769 17 H 0.000000 0.000000 0.000000 0.000218 0.533947 -0.033059 18 H 0.000000 0.000000 -0.000001 0.003769 -0.033059 0.538497 19 H 0.000000 0.000000 -0.000001 0.003769 -0.033059 -0.034114 19 1 C 0.373705 2 O -0.028458 3 C -0.003051 4 C -0.000058 5 C -0.000004 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000009 10 O -0.000037 11 H 0.000271 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000001 16 O 0.003769 17 H -0.033059 18 H -0.034114 19 H 0.538497 Mulliken charges: 1 1 C -0.209938 2 O -0.561414 3 C 0.608247 4 C 0.019929 5 C -0.166052 6 C -0.142189 7 C -0.122688 8 C -0.167051 9 C 0.326653 10 O -0.716477 11 H 0.443487 12 H 0.156975 13 H 0.149217 14 H 0.142702 15 H 0.173251 16 O -0.475944 17 H 0.176229 18 H 0.182531 19 H 0.182531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331354 2 O -0.561414 3 C 0.608247 4 C 0.019929 5 C 0.007199 6 C 0.000514 7 C 0.026529 8 C -0.010076 9 C 0.326653 10 O -0.272990 16 O -0.475944 Electronic spatial extent (au): = 1927.7032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3750 Y= -0.3151 Z= 0.0000 Tot= 0.4899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9414 YY= -46.3460 ZZ= -65.1152 XY= -9.9787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1405 YY= 12.4549 ZZ= -6.3144 XY= -9.9787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9495 YYY= -30.7456 ZZZ= 0.0000 XYY= 24.5378 XXY= -1.4611 XXZ= 0.0000 XZZ= 3.0389 YZZ= -14.4486 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.9155 YYYY= -1461.6590 ZZZZ= -67.6160 XXXY= 59.4194 XXXZ= 0.0000 YYYX= 33.1767 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -373.4270 XXZZ= -127.3817 YYZZ= -316.8520 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 42.3058 N-N= 5.719804637356D+02 E-N=-2.392227847151D+03 KE= 5.290506845612D+02 Symmetry A' KE= 5.077321396127D+02 Symmetry A" KE= 2.131854494849D+01 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.019830205 0.000000000 0.024227277 2 8 0.034329150 0.000000000 0.011082616 3 6 0.058704087 0.000000000 -0.053839075 4 6 -0.020941420 0.000000000 -0.020681036 5 6 -0.010756514 0.000000000 0.016772720 6 6 -0.016304068 0.000000000 -0.016074331 7 6 -0.003226505 0.000000000 -0.029265219 8 6 0.009019246 0.000000000 -0.007344806 9 6 -0.042743759 0.000000000 -0.043082651 10 8 0.036641137 0.000000000 0.023435908 11 1 0.028088467 0.000000000 0.053712057 12 1 0.002007394 0.000000000 -0.004146580 13 1 -0.001407169 0.000000000 -0.003243106 14 1 -0.002476875 0.000000000 -0.002624317 15 1 -0.005193472 0.000000000 -0.000430266 16 8 -0.085571434 0.000000000 0.038580212 17 1 -0.003534302 0.000000000 0.010962447 18 1 0.001767916 0.001081341 0.000979076 19 1 0.001767916 -0.001081341 0.000979076 ------------------------------------------------------------------- Cartesian Forces: Max 0.085571434 RMS 0.022823829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094632082 RMS 0.021861772 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=-9.04057154D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.09302660 RMS(Int)= 0.00154342 Iteration 2 RMS(Cart)= 0.00260618 RMS(Int)= 0.00002891 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00002874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002874 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03715 0.00000 -0.05618 -0.05618 2.77841 R2 2.05980 -0.00032 0.00000 -0.00046 -0.00046 2.05934 R3 2.05980 0.00139 0.00000 0.00198 0.00198 2.06179 R4 2.05980 0.00139 0.00000 0.00198 0.00198 2.06179 R5 2.83459 -0.07102 0.00000 -0.10740 -0.10740 2.72719 R6 2.91018 -0.03297 0.00000 -0.05499 -0.05499 2.85519 R7 2.40940 -0.09340 0.00000 -0.06991 -0.06991 2.33949 R8 2.69191 -0.02230 0.00000 -0.02717 -0.02717 2.66474 R9 2.69191 -0.00802 0.00000 -0.00941 -0.00942 2.68249 R10 2.69191 -0.03127 0.00000 -0.03870 -0.03869 2.65323 R11 2.05980 -0.00428 0.00000 -0.00612 -0.00612 2.05369 R12 2.69191 -0.02152 0.00000 -0.02700 -0.02699 2.66493 R13 2.05980 -0.00346 0.00000 -0.00494 -0.00494 2.05486 R14 2.69191 -0.02922 0.00000 -0.03632 -0.03632 2.65560 R15 2.05980 -0.00324 0.00000 -0.00463 -0.00463 2.05517 R16 2.69191 -0.03143 0.00000 -0.03857 -0.03858 2.65334 R17 2.05980 -0.00381 0.00000 -0.00545 -0.00545 2.05436 R18 2.83459 -0.09463 0.00000 -0.14312 -0.14312 2.69147 R19 1.98421 -0.05371 0.00000 -0.06878 -0.06878 1.91543 A1 1.91063 -0.01718 0.00000 -0.04392 -0.04404 1.86660 A2 1.91063 0.00108 0.00000 0.00319 0.00310 1.91373 A3 1.91063 0.00108 0.00000 0.00319 0.00310 1.91373 A4 1.91063 0.00654 0.00000 0.01541 0.01529 1.92592 A5 1.91063 0.00654 0.00000 0.01541 0.01529 1.92592 A6 1.91063 0.00193 0.00000 0.00673 0.00667 1.91730 A7 2.09440 -0.03681 0.00000 -0.06773 -0.06773 2.02667 A8 2.09440 -0.01076 0.00000 -0.01979 -0.01979 2.07460 A9 2.09440 -0.00592 0.00000 -0.01089 -0.01089 2.08351 A10 2.09440 0.01667 0.00000 0.03068 0.03068 2.12507 A11 2.09440 -0.02282 0.00000 -0.04258 -0.04257 2.05182 A12 2.09440 0.02916 0.00000 0.05306 0.05307 2.14746 A13 2.09440 -0.00635 0.00000 -0.01048 -0.01049 2.08390 A14 2.09440 0.00111 0.00000 0.00247 0.00248 2.09687 A15 2.09440 -0.00362 0.00000 -0.00889 -0.00889 2.08550 A16 2.09440 0.00250 0.00000 0.00641 0.00641 2.10081 A17 2.09440 0.00049 0.00000 -0.00014 -0.00012 2.09428 A18 2.09440 -0.00131 0.00000 -0.00260 -0.00261 2.09179 A19 2.09440 0.00082 0.00000 0.00274 0.00273 2.09712 A20 2.09440 0.00449 0.00000 0.00767 0.00769 2.10208 A21 2.09440 -0.00080 0.00000 -0.00021 -0.00022 2.09417 A22 2.09440 -0.00369 0.00000 -0.00746 -0.00747 2.08693 A23 2.09440 -0.00382 0.00000 -0.00800 -0.00800 2.08639 A24 2.09440 0.00457 0.00000 0.01066 0.01066 2.10506 A25 2.09440 -0.00075 0.00000 -0.00266 -0.00266 2.09173 A26 2.09440 0.00408 0.00000 0.00847 0.00845 2.10284 A27 2.09440 0.01892 0.00000 0.03433 0.03434 2.12874 A28 2.09440 -0.02300 0.00000 -0.04280 -0.04279 2.05161 A29 2.09440 -0.05573 0.00000 -0.13941 -0.13941 1.95498 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00184 0.00000 -0.00607 -0.00602 -1.05322 D3 1.04720 0.00184 0.00000 0.00607 0.00602 1.05322 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 0.094632 0.000450 NO RMS Force 0.021862 0.000300 NO Maximum Displacement 0.314605 0.001800 NO RMS Displacement 0.092774 0.001200 NO Predicted change in Energy=-4.296429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099293 0.000000 0.056285 2 8 0 0.001225 0.000000 1.523281 3 6 0 1.251750 0.000000 2.243641 4 6 0 1.223323 0.000000 3.754275 5 6 0 2.460930 0.000000 4.430126 6 6 0 2.497762 0.000000 5.833670 7 6 0 1.295308 0.000000 6.570435 8 6 0 0.055243 0.000000 5.909333 9 6 0 0.019016 0.000000 4.505715 10 8 0 -1.260344 0.000000 3.879795 11 1 0 -1.188620 0.000000 2.868732 12 1 0 -0.873398 0.000000 6.474534 13 1 0 1.323954 0.000000 7.657606 14 1 0 3.454757 0.000000 6.349977 15 1 0 3.383855 0.000000 3.856311 16 8 0 2.316475 0.000000 1.611962 17 1 0 -0.919625 0.000000 -0.330208 18 1 0 0.631024 0.892935 -0.275860 19 1 0 0.631024 -0.892935 -0.275860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470270 0.000000 3 C 2.472384 1.443167 0.000000 4 C 3.865045 2.543788 1.510902 0.000000 5 C 4.970695 3.807873 2.498566 1.410122 0.000000 6 C 6.255464 4.981180 3.800113 2.438869 1.404028 7 C 6.623035 5.210414 4.327013 2.817080 2.437129 8 C 5.853214 4.386385 3.856025 2.451262 2.824072 9 C 4.450154 2.982487 2.576162 1.419514 2.443084 10 O 4.058059 2.672960 2.997935 2.486837 3.761747 11 H 3.093311 1.796098 2.519155 2.569368 3.969529 12 H 6.491537 5.027910 4.734629 3.434538 3.911182 13 H 7.699342 6.275314 5.414447 3.904628 3.421892 14 H 7.132299 5.934971 4.659961 3.423005 2.161833 15 H 5.022802 4.109162 2.673308 2.162940 1.086764 16 O 2.708510 2.316948 1.238006 2.405096 2.821864 17 H 1.089758 2.069634 3.367427 4.612508 5.838572 18 H 1.091050 2.104967 2.744178 4.170148 5.127590 19 H 1.091050 2.104967 2.744178 4.170148 5.127590 6 7 8 9 10 6 C 0.000000 7 C 1.410219 0.000000 8 C 2.443691 1.405282 0.000000 9 C 2.812055 2.427343 1.404086 0.000000 10 O 4.235680 3.710916 2.418635 1.424267 0.000000 11 H 4.730779 4.457859 3.285187 2.034231 1.013604 12 H 3.431534 2.170826 1.087118 2.161632 2.623433 13 H 2.169001 1.087549 2.160113 3.411346 4.577166 14 H 1.087387 2.170672 3.427953 3.899439 5.322966 15 H 2.166821 3.424689 3.910826 3.426933 4.644258 16 O 4.225599 5.062533 4.855983 3.694879 4.235174 17 H 7.047832 7.247400 6.315239 4.926174 4.223768 18 H 6.450457 6.936163 6.275784 4.902585 4.652319 19 H 6.450457 6.936163 6.275784 4.902585 4.652319 11 12 13 14 15 11 H 0.000000 12 H 3.619555 0.000000 13 H 5.407989 2.495599 0.000000 14 H 5.803448 4.329946 2.500043 0.000000 15 H 4.677909 4.997929 4.323545 2.494674 0.000000 16 O 3.723595 5.815488 6.126575 4.872830 2.485237 17 H 3.210229 6.804899 8.296916 7.984991 6.003905 18 H 3.741242 6.973409 8.013574 7.257583 5.044823 19 H 3.741242 6.973409 8.013574 7.257583 5.044823 16 17 18 19 16 O 0.000000 17 H 3.774171 0.000000 18 H 2.683644 1.790195 0.000000 19 H 2.683644 1.790195 1.785869 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 -2.568000 -2.455607 0.000000 2 8 0 -1.265409 -1.773735 0.000000 3 6 0 -1.303475 -0.331070 0.000000 4 6 0 0.000000 0.432982 0.000000 5 6 0 -0.069293 1.841400 0.000000 6 6 0 1.108775 2.605238 0.000000 7 6 0 2.364752 1.963958 0.000000 8 6 0 2.447910 0.561139 0.000000 9 6 0 1.269463 -0.202222 0.000000 10 8 0 1.403138 -1.620201 0.000000 11 1 0 0.503225 -2.086625 0.000000 12 1 0 3.414650 0.063906 0.000000 13 1 0 3.277211 2.555718 0.000000 14 1 0 1.049816 3.691026 0.000000 15 1 0 -1.040399 2.329262 0.000000 16 8 0 -2.397938 0.247558 0.000000 17 1 0 -2.365990 -3.526478 0.000000 18 1 0 -3.128811 -2.175340 0.892935 19 1 0 -3.128811 -2.175340 -0.892935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2290703 0.7862346 0.5833821 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4114129613 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 6.28D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873400 0.000000 0.000000 0.487003 Ang= 58.29 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.336919908 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.006645070 0.000000000 0.015959478 2 8 0.025014137 0.000000000 0.017089269 3 6 0.022792327 0.000000000 -0.033101001 4 6 -0.014966148 0.000000000 -0.015369514 5 6 -0.003310491 0.000000000 0.012255726 6 6 -0.005594197 0.000000000 -0.007129941 7 6 -0.002791737 0.000000000 -0.012955742 8 6 0.008168009 0.000000000 0.001440887 9 6 -0.035232531 0.000000000 -0.028980650 10 8 0.032880411 0.000000000 0.003869402 11 1 0.008591686 0.000000000 0.029956900 12 1 0.000315879 0.000000000 -0.002981787 13 1 -0.000420137 0.000000000 -0.000938972 14 1 -0.001056975 0.000000000 -0.000853897 15 1 -0.002951015 0.000000000 -0.000928470 16 8 -0.038341121 0.000000000 0.018028941 17 1 -0.001759468 0.000000000 0.004763520 18 1 0.001008151 -0.000006401 -0.000062074 19 1 0.001008151 0.000006401 -0.000062074 ------------------------------------------------------------------- Cartesian Forces: Max 0.038341121 RMS 0.013093879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052119028 RMS 0.011400780 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= -4.28D-02 DEPred=-4.30D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0036D-01 Trust test= 9.96D-01 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 0.09988 Eigenvalues --- 0.10259 0.15911 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17225 0.20561 Eigenvalues --- 0.22028 0.22508 0.24497 0.25000 0.25000 Eigenvalues --- 0.25000 0.26399 0.28745 0.31813 0.32377 Eigenvalues --- 0.34295 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34974 0.38470 0.38642 Eigenvalues --- 0.39674 0.41691 0.41790 0.41790 0.45287 Eigenvalues --- 0.74662 RFO step: Lambda=-1.38354661D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.76417. Iteration 1 RMS(Cart)= 0.14122083 RMS(Int)= 0.00355122 Iteration 2 RMS(Cart)= 0.00597600 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00003096 RMS(Int)= 0.00002022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002022 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77841 -0.02009 -0.04293 -0.02594 -0.06887 2.70954 R2 2.05934 -0.00004 -0.00035 0.00042 0.00007 2.05941 R3 2.06179 0.00050 0.00152 -0.00027 0.00125 2.06303 R4 2.06179 0.00050 0.00152 -0.00027 0.00125 2.06303 R5 2.72719 -0.04646 -0.08207 -0.09144 -0.17351 2.55368 R6 2.85519 -0.02231 -0.04202 -0.05076 -0.09278 2.76241 R7 2.33949 -0.04217 -0.05342 -0.01777 -0.07119 2.26830 R8 2.66474 -0.00695 -0.02076 0.00728 -0.01349 2.65126 R9 2.68249 -0.00673 -0.00720 -0.01466 -0.02188 2.66062 R10 2.65323 -0.01399 -0.02956 -0.00691 -0.03646 2.61677 R11 2.05369 -0.00202 -0.00467 -0.00141 -0.00609 2.04760 R12 2.66493 -0.00863 -0.02062 -0.00060 -0.02121 2.64372 R13 2.05486 -0.00134 -0.00377 0.00027 -0.00350 2.05137 R14 2.65560 -0.01223 -0.02775 -0.00296 -0.03070 2.62489 R15 2.05517 -0.00095 -0.00354 0.00173 -0.00181 2.05335 R16 2.65334 -0.00946 -0.02948 0.01174 -0.01775 2.63559 R17 2.05436 -0.00182 -0.00416 -0.00139 -0.00555 2.04881 R18 2.69147 -0.05212 -0.10936 -0.07091 -0.18027 2.51120 R19 1.91543 -0.02927 -0.05256 -0.03423 -0.08678 1.82865 A1 1.86660 -0.00779 -0.03365 0.00197 -0.03175 1.83484 A2 1.91373 0.00113 0.00237 0.00607 0.00837 1.92211 A3 1.91373 0.00113 0.00237 0.00607 0.00837 1.92211 A4 1.92592 0.00273 0.01168 -0.00074 0.01087 1.93680 A5 1.92592 0.00273 0.01168 -0.00074 0.01087 1.93680 A6 1.91730 -0.00009 0.00510 -0.01207 -0.00704 1.91026 A7 2.02667 -0.01361 -0.05176 0.01300 -0.03876 1.98791 A8 2.07460 -0.02451 -0.01513 -0.13289 -0.14801 1.92659 A9 2.08351 0.00751 -0.00832 0.06663 0.05831 2.14182 A10 2.12507 0.01700 0.02344 0.06626 0.08970 2.21478 A11 2.05182 -0.00277 -0.03253 0.04608 0.01355 2.06537 A12 2.14746 0.00362 0.04055 -0.05765 -0.01708 2.13038 A13 2.08390 -0.00085 -0.00802 0.01157 0.00353 2.08743 A14 2.09687 0.00102 0.00189 0.00373 0.00563 2.10250 A15 2.08550 -0.00292 -0.00679 -0.01215 -0.01895 2.06656 A16 2.10081 0.00190 0.00490 0.00842 0.01331 2.11412 A17 2.09428 -0.00105 -0.00009 -0.00920 -0.00926 2.08501 A18 2.09179 0.00027 -0.00199 0.00689 0.00489 2.09667 A19 2.09712 0.00078 0.00208 0.00230 0.00437 2.10150 A20 2.10208 0.00216 0.00588 0.00212 0.00801 2.11010 A21 2.09417 -0.00067 -0.00017 -0.00363 -0.00381 2.09036 A22 2.08693 -0.00148 -0.00571 0.00152 -0.00420 2.08273 A23 2.08639 -0.00023 -0.00612 0.01070 0.00457 2.09097 A24 2.10506 0.00256 0.00815 0.00711 0.01526 2.12032 A25 2.09173 -0.00233 -0.00203 -0.01781 -0.01984 2.07190 A26 2.10284 -0.00105 0.00646 -0.01892 -0.01249 2.09036 A27 2.12874 0.00665 0.02624 -0.00873 0.01752 2.14626 A28 2.05161 -0.00560 -0.03270 0.02765 -0.00504 2.04657 A29 1.95498 -0.02048 -0.10653 0.04948 -0.05705 1.89793 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05322 -0.00066 -0.00460 0.00363 -0.00096 -1.05418 D3 1.05322 0.00066 0.00460 -0.00363 0.00096 1.05418 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 0.052119 0.000450 NO RMS Force 0.011401 0.000300 NO Maximum Displacement 0.623370 0.001800 NO RMS Displacement 0.140174 0.001200 NO Predicted change in Energy=-2.103342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062011 0.000000 0.266399 2 8 0 0.086070 0.000000 1.700024 3 6 0 1.330571 0.000000 2.226674 4 6 0 1.265489 0.000000 3.687028 5 6 0 2.469481 0.000000 4.407285 6 6 0 2.459228 0.000000 5.791981 7 6 0 1.236092 0.000000 6.471044 8 6 0 0.033907 0.000000 5.775223 9 6 0 0.040203 0.000000 4.380543 10 8 0 -1.138321 0.000000 3.766559 11 1 0 -0.990696 0.000000 2.810206 12 1 0 -0.919321 0.000000 6.291756 13 1 0 1.222241 0.000000 7.557544 14 1 0 3.394029 0.000000 6.343827 15 1 0 3.401109 0.000000 3.853992 16 8 0 2.321622 0.000000 1.549465 17 1 0 -0.994637 0.000000 -0.000334 18 1 0 0.561939 0.891261 -0.117733 19 1 0 0.561939 -0.891261 -0.117733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433826 0.000000 3 C 2.334935 1.351349 0.000000 4 C 3.626164 2.310675 1.461804 0.000000 5 C 4.789869 3.606926 2.460118 1.402985 0.000000 6 C 6.023180 4.730327 3.739689 2.419883 1.384733 7 C 6.314751 4.907666 4.245421 2.784171 2.404236 8 C 5.508896 4.075533 3.778033 2.424325 2.793434 9 C 4.114201 2.680911 2.510816 1.407937 2.429425 10 O 3.700258 2.402020 2.909754 2.405125 3.664255 11 H 2.753024 1.546586 2.393489 2.420576 3.810970 12 H 6.104747 4.700512 4.646171 3.399706 3.877526 13 H 7.382881 5.966694 5.331971 3.870758 3.388177 14 H 6.930907 5.701535 4.605302 3.404300 2.145922 15 H 4.901061 3.953361 2.633494 2.142137 1.083542 16 O 2.598481 2.240617 1.200332 2.384239 2.861643 17 H 1.089794 2.014732 3.219652 4.324906 5.605999 18 H 1.091711 2.079672 2.623240 3.970584 4.990877 19 H 1.091711 2.079672 2.623240 3.970584 4.990877 6 7 8 9 10 6 C 0.000000 7 C 1.398996 0.000000 8 C 2.425378 1.389034 0.000000 9 C 2.800685 2.408391 1.394695 0.000000 10 O 4.128522 3.598899 2.325694 1.328870 0.000000 11 H 4.559929 4.284895 3.137059 1.878487 0.967680 12 H 3.415313 2.162856 1.084182 2.138556 2.534676 13 H 2.155771 1.086589 2.142150 3.389772 4.465851 14 H 1.085536 2.161684 3.407892 3.886211 5.213876 15 H 2.154749 3.396508 3.876748 3.401903 4.540272 16 O 4.244747 5.039873 4.805276 3.635915 4.109345 17 H 6.743893 6.845063 5.866427 4.501442 3.769632 18 H 6.270468 6.682875 5.983318 4.615305 4.332776 19 H 6.270468 6.682875 5.983318 4.615305 4.332776 11 12 13 14 15 11 H 0.000000 12 H 3.482282 0.000000 13 H 5.237778 2.487671 0.000000 14 H 5.631367 4.313664 2.487925 0.000000 15 H 4.514138 4.960727 4.296949 2.489845 0.000000 16 O 3.544140 5.743957 6.107836 4.912837 2.544825 17 H 2.810543 6.292541 7.876299 7.714193 5.846230 18 H 3.431887 6.638526 7.755013 7.111036 4.962845 19 H 3.431887 6.638526 7.755013 7.111036 4.962845 16 17 18 19 16 O 0.000000 17 H 3.660526 0.000000 18 H 2.582708 1.797514 0.000000 19 H 2.582708 1.797514 1.782523 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 -2.624438 -2.070886 0.000000 2 8 0 -1.327212 -1.460097 0.000000 3 6 0 -1.358211 -0.109103 0.000000 4 6 0 0.000000 0.431391 0.000000 5 6 0 0.162161 1.824973 0.000000 6 6 0 1.428869 2.384380 0.000000 7 6 0 2.550402 1.548107 0.000000 8 6 0 2.409778 0.166210 0.000000 9 6 0 1.135592 -0.400907 0.000000 10 8 0 1.059864 -1.727617 0.000000 11 1 0 0.127272 -1.985837 0.000000 12 1 0 3.272260 -0.490733 0.000000 13 1 0 3.546708 1.981753 0.000000 14 1 0 1.548050 3.463354 0.000000 15 1 0 -0.724966 2.447123 0.000000 16 8 0 -2.382726 0.516328 0.000000 17 1 0 -2.433620 -3.143844 0.000000 18 1 0 -3.180013 -1.772857 0.891261 19 1 0 -3.180013 -1.772857 -0.891261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3244106 0.8564864 0.6283613 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 601.2621150470 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.82D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997917 0.000000 0.000000 0.064515 Ang= 7.40 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.344456863 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.005547508 0.000000000 -0.006253314 2 8 -0.001856832 0.000000000 -0.032738161 3 6 0.001884365 0.000000000 0.024838988 4 6 0.007159299 0.000000000 0.003373183 5 6 0.000311056 0.000000000 0.002968342 6 6 0.004997203 0.000000000 0.000107684 7 6 -0.003593963 0.000000000 0.001498678 8 6 0.004754824 0.000000000 0.009623087 9 6 0.002525491 0.000000000 0.002631200 10 8 -0.024854074 0.000000000 0.017461309 11 1 -0.002026313 0.000000000 -0.005654515 12 1 -0.000810791 0.000000000 -0.000341366 13 1 -0.000094212 0.000000000 0.000363022 14 1 0.000036412 0.000000000 0.000336628 15 1 0.000621007 0.000000000 -0.001261891 16 8 0.016876878 0.000000000 -0.014326807 17 1 -0.000055881 0.000000000 -0.001742862 18 1 -0.000163481 -0.000125155 -0.000441603 19 1 -0.000163481 0.000125155 -0.000441603 ------------------------------------------------------------------- Cartesian Forces: Max 0.032738161 RMS 0.007792430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056022365 RMS 0.013627703 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= -7.54D-03 DEPred=-2.10D-02 R= 3.58D-01 Trust test= 3.58D-01 RLast= 3.66D-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 --- 0.01291 0.01510 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09928 Eigenvalues --- 0.10403 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17288 0.19117 Eigenvalues --- 0.22015 0.23238 0.24518 0.25000 0.25000 Eigenvalues --- 0.25788 0.28734 0.29990 0.32372 0.32918 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34847 0.37089 0.38420 0.39319 Eigenvalues --- 0.41228 0.41744 0.41790 0.44424 0.63317 Eigenvalues --- 0.80234 RFO step: Lambda=-1.48652323D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.36099. Iteration 1 RMS(Cart)= 0.16182046 RMS(Int)= 0.00464356 Iteration 2 RMS(Cart)= 0.00843192 RMS(Int)= 0.00004079 Iteration 3 RMS(Cart)= 0.00002469 RMS(Int)= 0.00004032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004032 ClnCor: largest displacement from symmetrization is 6.06D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70954 0.00898 0.02486 -0.02833 -0.00347 2.70607 R2 2.05941 0.00048 -0.00002 0.00097 0.00095 2.06036 R3 2.06303 -0.00002 -0.00045 0.00060 0.00015 2.06318 R4 2.06303 -0.00002 -0.00045 0.00060 0.00015 2.06318 R5 2.55368 0.02340 0.06263 -0.07577 -0.01314 2.54054 R6 2.76241 0.03156 0.03349 0.00077 0.03426 2.79667 R7 2.26830 0.02202 0.02570 -0.02112 0.00458 2.27287 R8 2.65126 0.00759 0.00487 0.00634 0.01127 2.66252 R9 2.66062 0.03580 0.00790 0.03853 0.04652 2.70713 R10 2.61677 -0.00045 0.01316 -0.02284 -0.00970 2.60707 R11 2.04760 0.00118 0.00220 -0.00168 0.00051 2.04811 R12 2.64372 -0.00224 0.00766 -0.01650 -0.00893 2.63479 R13 2.05137 0.00020 0.00126 -0.00154 -0.00028 2.05109 R14 2.62489 -0.00365 0.01108 -0.02327 -0.01225 2.61265 R15 2.05335 0.00036 0.00065 0.00001 0.00067 2.05402 R16 2.63559 0.01199 0.00641 0.01173 0.01816 2.65375 R17 2.04881 0.00055 0.00200 -0.00247 -0.00047 2.04834 R18 2.51120 0.01838 0.06508 -0.08435 -0.01927 2.49193 R19 1.82865 0.00528 0.03133 -0.04718 -0.01585 1.81280 A1 1.83484 0.00242 0.01146 -0.01358 -0.00213 1.83271 A2 1.92211 0.00021 -0.00302 0.00758 0.00456 1.92667 A3 1.92211 0.00021 -0.00302 0.00758 0.00456 1.92667 A4 1.93680 -0.00106 -0.00392 0.00386 -0.00008 1.93672 A5 1.93680 -0.00106 -0.00392 0.00386 -0.00008 1.93672 A6 1.91026 -0.00062 0.00254 -0.00897 -0.00642 1.90384 A7 1.98791 0.01331 0.01399 0.01052 0.02451 2.01242 A8 1.92659 0.04946 0.05343 0.00042 0.05385 1.98044 A9 2.14182 -0.02735 -0.02105 -0.01600 -0.03705 2.10477 A10 2.21478 -0.02211 -0.03238 0.01558 -0.01680 2.19798 A11 2.06537 -0.04198 -0.00489 -0.08392 -0.08889 1.97648 A12 2.13038 0.05602 0.00617 0.10955 0.11564 2.24602 A13 2.08743 -0.01404 -0.00128 -0.02563 -0.02675 2.06068 A14 2.10250 0.01277 -0.00203 0.03714 0.03514 2.13764 A15 2.06656 -0.00717 0.00684 -0.03437 -0.02755 2.03901 A16 2.11412 -0.00560 -0.00481 -0.00277 -0.00759 2.10653 A17 2.08501 0.00000 0.00334 -0.01363 -0.01040 2.07461 A18 2.09667 0.00028 -0.00176 0.00832 0.00662 2.10329 A19 2.10150 -0.00028 -0.00158 0.00531 0.00379 2.10528 A20 2.11010 -0.00026 -0.00289 -0.00081 -0.00385 2.10625 A21 2.09036 0.00022 0.00138 0.00049 0.00195 2.09230 A22 2.08273 0.00004 0.00151 0.00032 0.00190 2.08464 A23 2.09097 0.00942 -0.00165 0.02954 0.02785 2.11881 A24 2.12032 -0.00401 -0.00551 0.00205 -0.00344 2.11688 A25 2.07190 -0.00541 0.00716 -0.03159 -0.02441 2.04749 A26 2.09036 -0.00789 0.00451 -0.02660 -0.02198 2.06838 A27 2.14626 0.03531 -0.00633 0.09112 0.08474 2.23100 A28 2.04657 -0.02742 0.00182 -0.06452 -0.06276 1.98381 A29 1.89793 0.00524 0.02059 -0.01466 0.00594 1.90387 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05418 0.00025 0.00035 0.00069 0.00105 -1.05313 D3 1.05418 -0.00025 -0.00035 -0.00069 -0.00105 1.05313 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 0.056022 0.000450 NO RMS Force 0.013628 0.000300 NO Maximum Displacement 0.593207 0.001800 NO RMS Displacement 0.164295 0.001200 NO Predicted change in Energy=-1.217034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203683 0.000000 0.133594 2 8 0 0.110355 0.000000 1.562540 3 6 0 1.285738 0.000000 2.215131 4 6 0 1.142117 0.000000 3.688081 5 6 0 2.376630 0.000000 4.367132 6 6 0 2.464811 0.000000 5.743912 7 6 0 1.289304 0.000000 6.493695 8 6 0 0.055146 0.000000 5.870553 9 6 0 -0.057706 0.000000 4.470788 10 8 0 -1.304124 0.000000 4.040277 11 1 0 -1.304608 0.000000 3.080985 12 1 0 -0.864866 0.000000 6.443697 13 1 0 1.339580 0.000000 7.579474 14 1 0 3.433229 0.000000 6.234050 15 1 0 3.271327 0.000000 3.755436 16 8 0 2.323491 0.000000 1.607114 17 1 0 -0.828789 0.000000 -0.216754 18 1 0 0.733818 0.889296 -0.212977 19 1 0 0.733818 -0.889296 -0.212977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431990 0.000000 3 C 2.345984 1.344396 0.000000 4 C 3.676280 2.362723 1.479935 0.000000 5 C 4.758627 3.605792 2.412706 1.408947 0.000000 6 C 6.048832 4.798681 3.720552 2.444578 1.379601 7 C 6.452089 5.070129 4.278565 2.809472 2.388419 8 C 5.738881 4.308367 3.857002 2.438173 2.765784 9 C 4.345063 2.913101 2.625420 1.432552 2.436541 10 O 4.187559 2.853057 3.168367 2.471465 3.695238 11 H 3.310899 2.075523 2.731226 2.520919 3.899447 12 H 6.399937 4.977626 4.744035 3.409018 3.849600 13 H 7.532024 6.141212 5.364612 3.896399 3.375591 14 H 6.902574 5.732756 4.556690 3.425077 2.145177 15 H 4.746386 3.847146 2.512986 2.130275 1.083815 16 O 2.581637 2.213585 1.202754 2.392921 2.760529 17 H 1.090294 2.011934 3.222622 4.374038 5.593453 18 H 1.091788 2.081349 2.644083 4.021916 4.946420 19 H 1.091788 2.081349 2.644083 4.021916 4.946420 6 7 8 9 10 6 C 0.000000 7 C 1.394271 0.000000 8 C 2.412991 1.382553 0.000000 9 C 2.825586 2.430347 1.404306 0.000000 10 O 4.136091 3.570032 2.279808 1.318673 0.000000 11 H 4.615160 4.286604 3.103324 1.867169 0.959293 12 H 3.402418 2.154750 1.083935 2.131637 2.443231 13 H 2.153005 1.086942 2.137799 3.408274 4.417588 14 H 1.085389 2.159591 3.397584 3.910974 5.220647 15 H 2.145811 3.380307 3.849356 3.405024 4.584309 16 O 4.139211 4.994819 4.829317 3.724343 4.368052 17 H 6.810091 7.036792 6.151150 4.750540 4.283487 18 H 6.266715 6.788141 6.185530 4.832703 4.799398 19 H 6.266715 6.788141 6.185530 4.832703 4.799398 11 12 13 14 15 11 H 0.000000 12 H 3.391343 0.000000 13 H 5.218059 2.479833 0.000000 14 H 5.691127 4.303205 2.488681 0.000000 15 H 4.625372 4.933035 4.284263 2.483895 0.000000 16 O 3.916044 5.792940 6.052864 4.758156 2.348122 17 H 3.331889 6.660549 8.092156 7.731602 5.708699 18 H 3.974445 6.903474 7.866389 7.045695 4.793548 19 H 3.974445 6.903474 7.866389 7.045695 4.793548 16 17 18 19 16 O 0.000000 17 H 3.641891 0.000000 18 H 2.575003 1.797943 0.000000 19 H 2.575003 1.797943 1.778591 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 -2.643346 -2.221756 0.000000 2 8 0 -1.350848 -1.605279 0.000000 3 6 0 -1.355461 -0.260891 0.000000 4 6 0 0.000000 0.333191 0.000000 5 6 0 -0.010404 1.742099 0.000000 6 6 0 1.147923 2.491485 0.000000 7 6 0 2.376326 1.831927 0.000000 8 6 0 2.435343 0.450634 0.000000 9 6 0 1.269010 -0.331505 0.000000 10 8 0 1.502107 -1.629413 0.000000 11 1 0 0.665253 -2.098366 0.000000 12 1 0 3.384822 -0.072249 0.000000 13 1 0 3.299234 2.406107 0.000000 14 1 0 1.102635 3.575929 0.000000 15 1 0 -0.981159 2.224063 0.000000 16 8 0 -2.392877 0.347702 0.000000 17 1 0 -2.444792 -3.293819 0.000000 18 1 0 -3.204694 -1.928424 0.889296 19 1 0 -3.204694 -1.928424 -0.889296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2268862 0.8238284 0.6036482 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.2092263340 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.92D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999009 0.000000 0.000000 -0.044498 Ang= -5.10 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.345274200 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0087 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.002921127 0.000000000 -0.003015101 2 8 -0.022052057 0.000000000 0.001397707 3 6 -0.011416031 0.000000000 0.011137332 4 6 -0.001090445 0.000000000 0.008249754 5 6 0.000984581 0.000000000 -0.000826712 6 6 0.004353815 0.000000000 0.001465863 7 6 -0.001319008 0.000000000 0.005804073 8 6 0.001926636 0.000000000 0.001287153 9 6 0.035635244 0.000000000 0.012751443 10 8 -0.025233126 0.000000000 -0.011857464 11 1 -0.000619485 0.000000000 -0.017053554 12 1 -0.001047503 0.000000000 0.000306246 13 1 -0.000466657 0.000000000 0.000281752 14 1 0.000271022 0.000000000 -0.000095302 15 1 0.000321498 0.000000000 -0.000495187 16 8 0.022344173 0.000000000 -0.006946670 17 1 0.000340846 0.000000000 -0.001452863 18 1 -0.000006188 0.000354642 -0.000469235 19 1 -0.000006188 -0.000354642 -0.000469235 ------------------------------------------------------------------- Cartesian Forces: Max 0.035635244 RMS 0.008320743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033872796 RMS 0.008576697 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= -8.17D-04 DEPred=-1.22D-02 R= 6.72D-02 Trust test= 6.72D-02 RLast= 2.18D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00277 0.00369 0.00369 0.00369 Eigenvalues --- 0.01276 0.01502 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09889 Eigenvalues --- 0.10390 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.17520 0.21889 Eigenvalues --- 0.22227 0.24240 0.24525 0.25000 0.25226 Eigenvalues --- 0.25820 0.28732 0.32121 0.32565 0.34802 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34828 0.36950 0.37703 0.38356 0.40168 Eigenvalues --- 0.41202 0.41779 0.41878 0.47357 0.78032 Eigenvalues --- 0.86919 RFO step: Lambda=-6.07559622D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.53951. Iteration 1 RMS(Cart)= 0.07804593 RMS(Int)= 0.00156163 Iteration 2 RMS(Cart)= 0.00460992 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 ClnCor: largest displacement from symmetrization is 1.84D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70607 0.00522 0.00187 0.02083 0.02270 2.72877 R2 2.06036 0.00015 -0.00051 0.00004 -0.00048 2.05988 R3 2.06318 0.00043 -0.00008 0.00005 -0.00003 2.06315 R4 2.06318 0.00043 -0.00008 0.00005 -0.00003 2.06315 R5 2.54054 0.02351 0.00709 0.06350 0.07059 2.61113 R6 2.79667 -0.00152 -0.01849 0.02746 0.00897 2.80565 R7 2.27287 0.02279 -0.00247 0.02292 0.02045 2.29333 R8 2.66252 0.00200 -0.00608 0.00282 -0.00326 2.65926 R9 2.70713 -0.01985 -0.02510 0.00471 -0.02039 2.68674 R10 2.60707 0.00591 0.00523 0.00961 0.01484 2.62190 R11 2.04811 0.00055 -0.00028 0.00172 0.00144 2.04955 R12 2.63479 0.00777 0.00482 0.00670 0.01153 2.64632 R13 2.05109 0.00020 0.00015 0.00065 0.00080 2.05188 R14 2.61265 0.00463 0.00661 0.00677 0.01339 2.62603 R15 2.05402 0.00026 -0.00036 0.00012 -0.00025 2.05378 R16 2.65375 0.00344 -0.00980 0.00406 -0.00573 2.64802 R17 2.04834 0.00105 0.00025 0.00178 0.00203 2.05037 R18 2.49193 0.03387 0.01040 0.06508 0.07548 2.56741 R19 1.81280 0.01705 0.00855 0.02837 0.03692 1.84972 A1 1.83271 0.00211 0.00115 0.00749 0.00866 1.84137 A2 1.92667 0.00010 -0.00246 -0.00443 -0.00689 1.91978 A3 1.92667 0.00010 -0.00246 -0.00443 -0.00689 1.91978 A4 1.93672 -0.00096 0.00004 -0.00310 -0.00305 1.93367 A5 1.93672 -0.00096 0.00004 -0.00310 -0.00305 1.93367 A6 1.90384 -0.00033 0.00346 0.00725 0.01071 1.91455 A7 2.01242 0.00591 -0.01322 0.00600 -0.00722 2.00519 A8 1.98044 -0.01427 -0.02905 0.04553 0.01648 1.99692 A9 2.10477 0.01316 0.01999 -0.01533 0.00466 2.10943 A10 2.19798 0.00111 0.00906 -0.03021 -0.02114 2.17684 A11 1.97648 0.02370 0.04796 0.00890 0.05686 2.03334 A12 2.24602 -0.02988 -0.06239 -0.00999 -0.07237 2.17365 A13 2.06068 0.00618 0.01443 0.00109 0.01551 2.07619 A14 2.13764 -0.00427 -0.01896 -0.00911 -0.02809 2.10956 A15 2.03901 0.00190 0.01486 0.01350 0.02837 2.06739 A16 2.10653 0.00237 0.00410 -0.00439 -0.00029 2.10624 A17 2.07461 -0.00111 0.00561 0.00765 0.01326 2.08788 A18 2.10329 0.00034 -0.00357 -0.00523 -0.00880 2.09449 A19 2.10528 0.00077 -0.00204 -0.00242 -0.00447 2.10082 A20 2.10625 -0.00193 0.00208 0.00000 0.00209 2.10834 A21 2.09230 0.00145 -0.00105 0.00117 0.00011 2.09242 A22 2.08464 0.00048 -0.00103 -0.00117 -0.00221 2.08243 A23 2.11881 -0.00269 -0.01502 -0.00891 -0.02391 2.09490 A24 2.11688 0.00164 0.00186 -0.00546 -0.00361 2.11327 A25 2.04749 0.00105 0.01317 0.01437 0.02753 2.07502 A26 2.06838 0.00381 0.01186 0.00928 0.02113 2.08951 A27 2.23100 -0.02488 -0.04572 -0.02251 -0.06822 2.16277 A28 1.98381 0.02107 0.03386 0.01323 0.04709 2.03090 A29 1.90387 0.00111 -0.00320 -0.00472 -0.00792 1.89595 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05313 0.00014 -0.00057 -0.00164 -0.00222 -1.05535 D3 1.05313 -0.00014 0.00057 0.00164 0.00222 1.05535 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 0.033873 0.000450 NO RMS Force 0.008577 0.000300 NO Maximum Displacement 0.316701 0.001800 NO RMS Displacement 0.081711 0.001200 NO Predicted change in Energy=-4.158469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121435 0.000000 0.149848 2 8 0 0.059417 0.000000 1.592517 3 6 0 1.286704 0.000000 2.227342 4 6 0 1.210665 0.000000 3.710078 5 6 0 2.436199 0.000000 4.401695 6 6 0 2.470844 0.000000 5.788714 7 6 0 1.271215 0.000000 6.511158 8 6 0 0.045879 0.000000 5.855688 9 6 0 -0.000219 0.000000 4.455173 10 8 0 -1.236733 0.000000 3.892261 11 1 0 -1.137017 0.000000 2.918524 12 1 0 -0.886343 0.000000 6.410853 13 1 0 1.293418 0.000000 7.597744 14 1 0 3.424395 0.000000 6.308064 15 1 0 3.354868 0.000000 3.825196 16 8 0 2.318249 0.000000 1.588060 17 1 0 -0.915467 0.000000 -0.186348 18 1 0 0.642723 0.892663 -0.201409 19 1 0 0.642723 -0.892663 -0.201409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444001 0.000000 3 C 2.381980 1.381751 0.000000 4 C 3.723125 2.410278 1.484684 0.000000 5 C 4.841108 3.679752 2.459501 1.407219 0.000000 6 C 6.108726 4.839737 3.753074 2.430798 1.387452 7 C 6.464384 5.065717 4.283844 2.801735 2.409777 8 C 5.706340 4.263193 3.834650 2.441387 2.797807 9 C 4.307043 2.863277 2.572820 1.421762 2.437004 10 O 3.981240 2.639854 3.023192 2.454169 3.708092 11 H 3.041261 1.785987 2.520348 2.477533 3.868807 12 H 6.341593 4.910278 4.714223 3.419302 3.882783 13 H 7.539542 6.130703 5.370406 3.888547 3.394213 14 H 6.988073 5.793053 4.606735 3.413229 2.147271 15 H 4.895229 3.980560 2.613511 2.147291 1.084575 16 O 2.625727 2.258837 1.213577 2.393680 2.816106 17 H 1.090043 2.028486 3.267331 4.438758 5.681883 18 H 1.091774 2.086927 2.666532 4.052054 5.020156 19 H 1.091774 2.086927 2.666532 4.052054 5.020156 6 7 8 9 10 6 C 0.000000 7 C 1.400370 0.000000 8 C 2.425890 1.389636 0.000000 9 C 2.807933 2.417358 1.401273 0.000000 10 O 4.164452 3.626075 2.345237 1.358615 0.000000 11 H 4.610278 4.325113 3.166414 1.911439 0.978830 12 H 3.414347 2.159888 1.085010 2.147068 2.542848 13 H 2.158454 1.086813 2.142689 3.398419 4.486900 14 H 1.085810 2.162738 3.408668 3.893737 5.249973 15 H 2.153346 3.399412 3.882307 3.413719 4.592090 16 O 4.203425 5.033208 4.834906 3.687226 4.236418 17 H 6.867931 7.045436 6.118037 4.730898 4.091242 18 H 6.326172 6.800766 6.151544 4.784765 4.592095 19 H 6.326172 6.800766 6.151544 4.784765 4.592095 11 12 13 14 15 11 H 0.000000 12 H 3.501314 0.000000 13 H 5.272772 2.481949 0.000000 14 H 5.682910 4.311964 2.490851 0.000000 15 H 4.582476 4.967242 4.299034 2.483841 0.000000 16 O 3.702567 5.790402 6.096441 4.847886 2.465636 17 H 3.112766 6.597265 8.091431 7.811004 5.859031 18 H 3.701122 6.845211 7.876995 7.134969 4.936206 19 H 3.701122 6.845211 7.876995 7.134969 4.936206 16 17 18 19 16 O 0.000000 17 H 3.688555 0.000000 18 H 2.608915 1.795837 0.000000 19 H 2.608915 1.795837 1.785327 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 -2.622449 -2.242080 0.000000 2 8 0 -1.321827 -1.614768 0.000000 3 6 0 -1.342558 -0.233172 0.000000 4 6 0 0.000000 0.400725 0.000000 5 6 0 0.030143 1.807622 0.000000 6 6 0 1.236032 2.493810 0.000000 7 6 0 2.439740 1.778182 0.000000 8 6 0 2.441356 0.388546 0.000000 9 6 0 1.228988 -0.314114 0.000000 10 8 0 1.317453 -1.669846 0.000000 11 1 0 0.412241 -2.042270 0.000000 12 1 0 3.371249 -0.170512 0.000000 13 1 0 3.386763 2.311388 0.000000 14 1 0 1.242939 3.579598 0.000000 15 1 0 -0.912142 2.344653 0.000000 16 8 0 -2.393527 0.373649 0.000000 17 1 0 -2.428556 -3.314740 0.000000 18 1 0 -3.178401 -1.948755 0.892663 19 1 0 -3.178401 -1.948755 -0.892663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2596445 0.8212683 0.6046607 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.0149192743 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.97D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 0.008963 Ang= 1.03 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.351004804 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001079398 0.000000000 0.002665525 2 8 0.004557220 0.000000000 0.003014015 3 6 0.000768106 0.000000000 -0.001270770 4 6 -0.005511150 0.000000000 -0.002271672 5 6 -0.001185520 0.000000000 0.003451849 6 6 0.002299699 0.000000000 -0.000719784 7 6 -0.001496139 0.000000000 -0.000310245 8 6 0.003582540 0.000000000 0.001969784 9 6 -0.003988897 0.000000000 -0.006311905 10 8 0.003889654 0.000000000 0.001459135 11 1 0.000532909 0.000000000 0.001429799 12 1 -0.000718689 0.000000000 -0.001336947 13 1 -0.000046966 0.000000000 0.000082401 14 1 -0.000112382 0.000000000 0.000098791 15 1 -0.000787234 0.000000000 -0.001246783 16 8 -0.001180424 0.000000000 0.000162216 17 1 -0.000186107 0.000000000 0.000227132 18 1 0.000331389 -0.000284474 -0.000546270 19 1 0.000331389 0.000284474 -0.000546270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311905 RMS 0.001856093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395622 RMS 0.001517771 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= -5.73D-03 DEPred=-4.16D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 4.2426D-01 5.5701D-01 Trust test= 1.38D+00 RLast= 1.86D-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 --- 0.01285 0.01510 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09944 Eigenvalues --- 0.10381 0.15690 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.17879 0.21809 Eigenvalues --- 0.22075 0.24305 0.24567 0.24989 0.25325 Eigenvalues --- 0.26041 0.28754 0.32027 0.32684 0.34806 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34842 0.36971 0.38423 0.38981 0.40201 Eigenvalues --- 0.41533 0.41786 0.42904 0.50633 0.70855 Eigenvalues --- 0.84763 RFO step: Lambda=-4.02870651D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.09556. Iteration 1 RMS(Cart)= 0.01312078 RMS(Int)= 0.00009625 Iteration 2 RMS(Cart)= 0.00016732 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000143 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72877 -0.00182 -0.00217 -0.00254 -0.00471 2.72405 R2 2.05988 0.00011 0.00005 0.00037 0.00041 2.06029 R3 2.06315 0.00010 0.00000 0.00043 0.00043 2.06358 R4 2.06315 0.00010 0.00000 0.00043 0.00043 2.06358 R5 2.61113 -0.00573 -0.00675 -0.00467 -0.01141 2.59972 R6 2.80565 -0.00352 -0.00086 -0.00565 -0.00651 2.79914 R7 2.29333 -0.00109 -0.00195 0.00204 0.00009 2.29342 R8 2.65926 0.00015 0.00031 0.00102 0.00134 2.66060 R9 2.68674 -0.00351 0.00195 -0.00799 -0.00604 2.68070 R10 2.62190 -0.00094 -0.00142 -0.00116 -0.00258 2.61933 R11 2.04955 0.00000 -0.00014 0.00021 0.00008 2.04963 R12 2.64632 0.00044 -0.00110 0.00226 0.00116 2.64748 R13 2.05188 -0.00005 -0.00008 -0.00014 -0.00022 2.05166 R14 2.62603 -0.00065 -0.00128 -0.00126 -0.00254 2.62349 R15 2.05378 0.00008 0.00002 0.00022 0.00024 2.05402 R16 2.64802 0.00083 0.00055 0.00311 0.00365 2.65167 R17 2.05037 -0.00007 -0.00019 0.00014 -0.00005 2.05032 R18 2.56741 -0.00522 -0.00721 -0.00153 -0.00875 2.55866 R19 1.84972 -0.00137 -0.00353 0.00111 -0.00242 1.84730 A1 1.84137 -0.00055 -0.00083 -0.00115 -0.00198 1.83939 A2 1.91978 0.00071 0.00066 0.00371 0.00437 1.92415 A3 1.91978 0.00071 0.00066 0.00371 0.00437 1.92415 A4 1.93367 0.00002 0.00029 -0.00042 -0.00013 1.93354 A5 1.93367 0.00002 0.00029 -0.00042 -0.00013 1.93354 A6 1.91455 -0.00087 -0.00102 -0.00510 -0.00613 1.90842 A7 2.00519 0.00262 0.00069 0.01276 0.01345 2.01865 A8 1.99692 -0.00640 -0.00158 -0.01627 -0.01784 1.97907 A9 2.10943 0.00264 -0.00045 0.00796 0.00752 2.11695 A10 2.17684 0.00375 0.00202 0.00831 0.01033 2.18717 A11 2.03334 -0.00030 -0.00543 -0.00056 -0.00599 2.02736 A12 2.17365 0.00002 0.00692 0.00112 0.00804 2.18169 A13 2.07619 0.00027 -0.00148 -0.00056 -0.00205 2.07414 A14 2.10956 0.00172 0.00268 0.00739 0.01008 2.11963 A15 2.06739 -0.00237 -0.00271 -0.01199 -0.01471 2.05268 A16 2.10624 0.00065 0.00003 0.00460 0.00463 2.11087 A17 2.08788 -0.00178 -0.00127 -0.00663 -0.00789 2.07998 A18 2.09449 0.00103 0.00084 0.00393 0.00476 2.09926 A19 2.10082 0.00074 0.00043 0.00270 0.00313 2.10394 A20 2.10834 -0.00043 -0.00020 -0.00188 -0.00208 2.10626 A21 2.09242 0.00027 -0.00001 0.00168 0.00167 2.09409 A22 2.08243 0.00017 0.00021 0.00020 0.00041 2.08284 A23 2.09490 0.00151 0.00229 0.00646 0.00874 2.10364 A24 2.11327 0.00080 0.00035 0.00527 0.00562 2.11888 A25 2.07502 -0.00231 -0.00263 -0.01173 -0.01436 2.06066 A26 2.08951 -0.00129 -0.00202 -0.00477 -0.00680 2.08271 A27 2.16277 0.00104 0.00652 0.00138 0.00790 2.17067 A28 2.03090 0.00025 -0.00450 0.00340 -0.00110 2.02980 A29 1.89595 -0.00125 0.00076 -0.00716 -0.00640 1.88955 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05535 0.00008 0.00021 0.00079 0.00100 -1.05436 D3 1.05535 -0.00008 -0.00021 -0.00079 -0.00100 1.05436 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 0.006396 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.061902 0.001800 NO RMS Displacement 0.013178 0.001200 NO Predicted change in Energy=-2.862361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115079 0.000000 0.161093 2 8 0 0.080196 0.000000 1.602178 3 6 0 1.305457 0.000000 2.227735 4 6 0 1.211054 0.000000 3.705962 5 6 0 2.432646 0.000000 4.405942 6 6 0 2.472146 0.000000 5.791467 7 6 0 1.268846 0.000000 6.508985 8 6 0 0.048942 0.000000 5.846271 9 6 0 -0.000441 0.000000 4.443935 10 8 0 -1.234640 0.000000 3.887130 11 1 0 -1.132132 0.000000 2.914969 12 1 0 -0.889887 0.000000 6.390136 13 1 0 1.284492 0.000000 7.595815 14 1 0 3.424952 0.000000 6.311939 15 1 0 3.346615 0.000000 3.821947 16 8 0 2.338452 0.000000 1.590708 17 1 0 -0.928781 0.000000 -0.153591 18 1 0 0.629979 0.890917 -0.204435 19 1 0 0.629979 -0.890917 -0.204435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441507 0.000000 3 C 2.384954 1.375712 0.000000 4 C 3.710426 2.388462 1.481239 0.000000 5 C 4.836307 3.659934 2.452579 1.407927 0.000000 6 C 6.103841 4.824062 3.749847 2.437147 1.386088 7 C 6.451892 5.048727 4.281407 2.803618 2.403584 8 C 5.685563 4.244209 3.830487 2.435452 2.785066 9 C 4.284400 2.842901 2.572336 1.418563 2.433383 10 O 3.962966 2.636248 3.034087 2.452395 3.703802 11 H 3.023139 1.786942 2.532613 2.473093 3.864019 12 H 6.309591 4.885244 4.705860 3.408628 3.869916 13 H 7.526129 6.113429 5.368121 3.890545 3.390213 14 H 6.984853 5.776612 4.601411 3.419424 2.148836 15 H 4.883102 3.949287 2.589950 2.138709 1.084616 16 O 2.643328 2.258284 1.213623 2.396941 2.816810 17 H 1.090261 2.025033 3.265353 4.413054 5.664674 18 H 1.092001 2.088024 2.676837 4.052480 5.029804 19 H 1.092001 2.088024 2.676837 4.052480 5.029804 6 7 8 9 10 6 C 0.000000 7 C 1.400986 0.000000 8 C 2.423824 1.388293 0.000000 9 C 2.815942 2.423947 1.403205 0.000000 10 O 4.167345 3.625130 2.342182 1.353987 0.000000 11 H 4.611406 4.322227 3.160296 1.902226 0.977551 12 H 3.414919 2.162002 1.084983 2.139817 2.526637 13 H 2.160137 1.086942 2.141842 3.403733 4.483343 14 H 1.085693 2.165091 3.407975 3.901634 5.252760 15 H 2.154926 3.396660 3.869437 3.404358 4.581719 16 O 4.202886 5.033240 4.832357 3.689352 4.247415 17 H 6.849089 7.015660 6.079003 4.690315 4.052280 18 H 6.335469 6.802345 6.143483 4.774779 4.583824 19 H 6.335469 6.802345 6.143483 4.774779 4.583824 11 12 13 14 15 11 H 0.000000 12 H 3.483601 0.000000 13 H 5.267864 2.486279 0.000000 14 H 5.683874 4.315547 2.495978 0.000000 15 H 4.569660 4.954144 4.300515 2.491224 0.000000 16 O 3.714649 5.784175 6.096895 4.844637 2.448433 17 H 3.075290 6.543843 8.059272 7.794746 5.838143 18 H 3.691808 6.825841 7.878199 7.146240 4.938179 19 H 3.691808 6.825841 7.878199 7.146240 4.938179 16 17 18 19 16 O 0.000000 17 H 3.703699 0.000000 18 H 2.633468 1.796121 0.000000 19 H 2.633468 1.796121 1.781834 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 -2.617729 -2.234445 0.000000 2 8 0 -1.328380 -1.589835 0.000000 3 6 0 -1.350056 -0.214293 0.000000 4 6 0 0.000000 0.395147 0.000000 5 6 0 0.045786 1.802330 0.000000 6 6 0 1.251192 2.486607 0.000000 7 6 0 2.448997 1.759952 0.000000 8 6 0 2.435339 0.371726 0.000000 9 6 0 1.219714 -0.329159 0.000000 10 8 0 1.306313 -1.680374 0.000000 11 1 0 0.399498 -2.045466 0.000000 12 1 0 3.355790 -0.202694 0.000000 13 1 0 3.401727 2.283161 0.000000 14 1 0 1.264385 3.572220 0.000000 15 1 0 -0.898463 2.335982 0.000000 16 8 0 -2.396937 0.399646 0.000000 17 1 0 -2.406460 -3.304041 0.000000 18 1 0 -3.181951 -1.950923 0.890917 19 1 0 -3.181951 -1.950923 -0.890917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2536244 0.8252058 0.6063483 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6425452618 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.93D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003031 Ang= 0.35 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.351328375 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000382743 0.000000000 0.001254364 2 8 0.001069823 0.000000000 0.000296931 3 6 0.000853632 0.000000000 -0.000623345 4 6 -0.001404060 0.000000000 -0.000412625 5 6 0.000341513 0.000000000 0.001491183 6 6 0.000919184 0.000000000 -0.000792649 7 6 -0.001100859 0.000000000 0.000013729 8 6 0.001078533 0.000000000 0.000888039 9 6 -0.001216509 0.000000000 -0.001704361 10 8 0.001446104 0.000000000 0.000380372 11 1 0.000134222 0.000000000 0.000186578 12 1 -0.000336391 0.000000000 -0.000281733 13 1 -0.000089193 0.000000000 0.000002906 14 1 -0.000096044 0.000000000 -0.000030159 15 1 -0.000075661 0.000000000 -0.000452309 16 8 -0.001545885 0.000000000 0.000017181 17 1 0.000099640 0.000000000 -0.000117907 18 1 0.000152347 0.000067030 -0.000058098 19 1 0.000152347 -0.000067030 -0.000058098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704361 RMS 0.000631891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673195 RMS 0.000483350 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= -3.24D-04 DEPred=-2.86D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 7.1352D-01 1.3745D-01 Trust test= 1.13D+00 RLast= 4.58D-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 --- 0.01283 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09862 Eigenvalues --- 0.10369 0.14471 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16117 0.18317 0.21292 Eigenvalues --- 0.22038 0.24333 0.24545 0.25076 0.25405 Eigenvalues --- 0.27406 0.28971 0.32028 0.33179 0.34789 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34830 Eigenvalues --- 0.34891 0.36736 0.38351 0.38470 0.39978 Eigenvalues --- 0.41500 0.41910 0.43440 0.50792 0.62060 Eigenvalues --- 0.83676 RFO step: Lambda=-3.48039405D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.20858. Iteration 1 RMS(Cart)= 0.00427504 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 6.07D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72405 -0.00102 -0.00098 -0.00232 -0.00331 2.72075 R2 2.06029 -0.00006 0.00009 -0.00024 -0.00016 2.06014 R3 2.06358 0.00015 0.00009 0.00046 0.00055 2.06413 R4 2.06358 0.00015 0.00009 0.00046 0.00055 2.06413 R5 2.59972 -0.00158 -0.00238 -0.00150 -0.00388 2.59584 R6 2.79914 -0.00068 -0.00136 0.00060 -0.00076 2.79837 R7 2.29342 -0.00132 0.00002 -0.00138 -0.00136 2.29206 R8 2.66060 0.00052 0.00028 0.00172 0.00200 2.66260 R9 2.68070 -0.00109 -0.00126 -0.00103 -0.00229 2.67841 R10 2.61933 -0.00046 -0.00054 -0.00080 -0.00134 2.61799 R11 2.04963 0.00018 0.00002 0.00068 0.00070 2.05032 R12 2.64748 0.00089 0.00024 0.00249 0.00274 2.65022 R13 2.05166 -0.00010 -0.00005 -0.00030 -0.00034 2.05132 R14 2.62349 -0.00049 -0.00053 -0.00117 -0.00170 2.62179 R15 2.05402 0.00000 0.00005 -0.00001 0.00005 2.05407 R16 2.65167 0.00027 0.00076 0.00087 0.00163 2.65330 R17 2.05032 0.00015 -0.00001 0.00059 0.00058 2.05090 R18 2.55866 -0.00167 -0.00182 -0.00207 -0.00389 2.55477 R19 1.84730 -0.00017 -0.00050 0.00053 0.00003 1.84733 A1 1.83939 0.00027 -0.00041 0.00342 0.00301 1.84240 A2 1.92415 -0.00005 0.00091 -0.00124 -0.00033 1.92382 A3 1.92415 -0.00005 0.00091 -0.00124 -0.00033 1.92382 A4 1.93354 -0.00002 -0.00003 -0.00004 -0.00007 1.93347 A5 1.93354 -0.00002 -0.00003 -0.00004 -0.00007 1.93347 A6 1.90842 -0.00012 -0.00128 -0.00078 -0.00206 1.90636 A7 2.01865 -0.00053 0.00281 -0.00318 -0.00037 2.01828 A8 1.97907 -0.00142 -0.00372 -0.00043 -0.00416 1.97492 A9 2.11695 -0.00020 0.00157 -0.00375 -0.00219 2.11476 A10 2.18717 0.00162 0.00215 0.00419 0.00634 2.19351 A11 2.02736 0.00078 -0.00125 0.00238 0.00113 2.02848 A12 2.18169 -0.00101 0.00168 -0.00274 -0.00107 2.18062 A13 2.07414 0.00023 -0.00043 0.00036 -0.00006 2.07408 A14 2.11963 0.00001 0.00210 -0.00042 0.00168 2.12132 A15 2.05268 -0.00044 -0.00307 -0.00157 -0.00463 2.04805 A16 2.11087 0.00043 0.00097 0.00199 0.00295 2.11382 A17 2.07998 -0.00028 -0.00165 -0.00018 -0.00182 2.07816 A18 2.09926 0.00016 0.00099 0.00013 0.00113 2.10039 A19 2.10394 0.00012 0.00065 0.00004 0.00070 2.10464 A20 2.10626 -0.00002 -0.00043 0.00016 -0.00028 2.10598 A21 2.09409 0.00010 0.00035 0.00058 0.00092 2.09501 A22 2.08284 -0.00008 0.00009 -0.00073 -0.00065 2.08219 A23 2.10364 0.00010 0.00182 -0.00009 0.00173 2.10538 A24 2.11888 0.00037 0.00117 0.00171 0.00289 2.12177 A25 2.06066 -0.00048 -0.00300 -0.00163 -0.00462 2.05604 A26 2.08271 -0.00004 -0.00142 0.00017 -0.00125 2.08146 A27 2.17067 -0.00029 0.00165 -0.00083 0.00082 2.17149 A28 2.02980 0.00034 -0.00023 0.00066 0.00043 2.03023 A29 1.88955 -0.00028 -0.00134 0.00028 -0.00106 1.88849 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05436 0.00011 0.00021 0.00129 0.00150 -1.05286 D3 1.05436 -0.00011 -0.00021 -0.00129 -0.00150 1.05286 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 0.001673 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.014042 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-2.745482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112497 0.000000 0.167417 2 8 0 0.082221 0.000000 1.606855 3 6 0 1.307858 0.000000 2.227141 4 6 0 1.212574 0.000000 3.704907 5 6 0 2.433863 0.000000 4.407543 6 6 0 2.473260 0.000000 5.792363 7 6 0 1.267366 0.000000 6.508352 8 6 0 0.049687 0.000000 5.843433 9 6 0 0.000875 0.000000 4.440216 10 8 0 -1.230969 0.000000 3.883199 11 1 0 -1.126597 0.000000 2.911220 12 1 0 -0.892143 0.000000 6.382706 13 1 0 1.279961 0.000000 7.595245 14 1 0 3.425288 0.000000 6.313878 15 1 0 3.346451 0.000000 3.820709 16 8 0 2.336577 0.000000 1.584586 17 1 0 -0.931335 0.000000 -0.147072 18 1 0 0.627760 0.890505 -0.199474 19 1 0 0.627760 -0.890505 -0.199474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439757 0.000000 3 C 2.381460 1.373660 0.000000 4 C 3.704593 2.383174 1.480835 0.000000 5 C 4.833985 3.657058 2.453985 1.408987 0.000000 6 C 6.100264 4.820326 3.750863 2.438606 1.385380 7 C 6.445245 5.042741 4.281403 2.803980 2.402938 8 C 5.676364 4.236703 3.828912 2.434255 2.783177 9 C 4.274257 2.834528 2.570196 1.417354 2.433207 10 O 3.951195 2.627967 3.031200 2.450039 3.702152 11 H 3.010616 1.778372 2.528742 2.470154 3.862105 12 H 6.295961 4.874231 4.701992 3.405941 3.868279 13 H 7.519016 6.106995 5.368177 3.890922 3.390123 14 H 6.982375 5.773401 4.602709 3.420940 2.148728 15 H 4.879037 3.944153 2.587532 2.137017 1.084985 16 O 2.637214 2.254466 1.212905 2.399822 2.824633 17 H 1.090178 2.025724 3.263567 4.408411 5.662956 18 H 1.092292 2.086489 2.672825 4.047122 5.027884 19 H 1.092292 2.086489 2.672825 4.047122 5.027884 6 7 8 9 10 6 C 0.000000 7 C 1.402434 0.000000 8 C 2.424111 1.387393 0.000000 9 C 2.817976 2.425116 1.404066 0.000000 10 O 4.167280 3.623963 2.341495 1.351928 0.000000 11 H 4.610852 4.320928 3.159354 1.899743 0.977567 12 H 3.416789 2.163161 1.085292 2.137931 2.522367 13 H 2.162024 1.086966 2.140658 3.404448 4.481524 14 H 1.085511 2.166667 3.408225 3.903487 5.252516 15 H 2.156358 3.397943 3.867824 3.402450 4.577847 16 O 4.209996 5.038520 4.834009 3.689190 4.243938 17 H 6.846032 7.009205 6.070301 4.681050 4.041394 18 H 6.332534 6.796840 6.135462 4.765785 4.573411 19 H 6.332534 6.796840 6.135462 4.765785 4.573411 11 12 13 14 15 11 H 0.000000 12 H 3.479394 0.000000 13 H 5.266081 2.487626 0.000000 14 H 5.683110 4.317979 2.498866 0.000000 15 H 4.564573 4.952727 4.303197 2.494415 0.000000 16 O 3.708575 5.783302 6.102824 4.852988 2.453587 17 H 3.064519 6.529895 8.051913 7.792562 5.834615 18 H 3.680650 6.813824 7.872485 7.144432 4.934182 19 H 3.680650 6.813824 7.872485 7.144432 4.934182 16 17 18 19 16 O 0.000000 17 H 3.698363 0.000000 18 H 2.626010 1.796251 0.000000 19 H 2.626010 1.796251 1.781009 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 -2.615572 -2.227820 0.000000 2 8 0 -1.328290 -1.582990 0.000000 3 6 0 -1.351513 -0.209527 0.000000 4 6 0 0.000000 0.395687 0.000000 5 6 0 0.051643 1.803728 0.000000 6 6 0 1.258107 2.484699 0.000000 7 6 0 2.454028 1.752173 0.000000 8 6 0 2.434061 0.364924 0.000000 9 6 0 1.215717 -0.332958 0.000000 10 8 0 1.297796 -1.682392 0.000000 11 1 0 0.389402 -2.043580 0.000000 12 1 0 3.350473 -0.216495 0.000000 13 1 0 3.409488 2.270431 0.000000 14 1 0 1.275183 3.570075 0.000000 15 1 0 -0.893193 2.337091 0.000000 16 8 0 -2.399817 0.400554 0.000000 17 1 0 -2.406703 -3.297802 0.000000 18 1 0 -3.180489 -1.943263 0.890505 19 1 0 -3.180489 -1.943263 -0.890505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2567091 0.8262541 0.6071355 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.9982992521 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.93D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001132 Ang= 0.13 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") 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) = -535.351352565 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000093214 0.000000000 0.000061606 2 8 -0.000594385 0.000000000 -0.000300625 3 6 0.000412728 0.000000000 0.000296724 4 6 0.000166429 0.000000000 -0.000133740 5 6 0.000187481 0.000000000 0.000167540 6 6 -0.000055798 0.000000000 -0.000339983 7 6 -0.000218238 0.000000000 -0.000125702 8 6 0.000085394 0.000000000 0.000288629 9 6 -0.000229588 0.000000000 -0.000357969 10 8 0.000131323 0.000000000 0.000111167 11 1 -0.000056172 0.000000000 0.000141331 12 1 0.000009668 0.000000000 -0.000007857 13 1 0.000041447 0.000000000 -0.000018430 14 1 -0.000030967 0.000000000 0.000029165 15 1 0.000014720 0.000000000 -0.000019065 16 8 0.000093273 0.000000000 0.000262687 17 1 -0.000006667 0.000000000 0.000056990 18 1 -0.000021931 -0.000013836 -0.000056234 19 1 -0.000021931 0.000013836 -0.000056234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594385 RMS 0.000157999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620513 RMS 0.000127762 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= -2.42D-05 DEPred=-2.75D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 7.1352D-01 4.5268D-02 Trust test= 8.81D-01 RLast= 1.51D-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 --- 0.01284 0.01507 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09926 Eigenvalues --- 0.10349 0.13630 0.15966 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16195 0.18493 0.21419 Eigenvalues --- 0.22034 0.24035 0.24591 0.25118 0.25418 Eigenvalues --- 0.27378 0.29261 0.32507 0.33309 0.34802 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34845 Eigenvalues --- 0.34918 0.36813 0.37940 0.38868 0.39809 Eigenvalues --- 0.41348 0.41804 0.44531 0.48637 0.66049 Eigenvalues --- 0.81574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.16869802D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90166 0.09834 Iteration 1 RMS(Cart)= 0.00077196 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.93D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72075 0.00000 0.00033 -0.00054 -0.00021 2.72053 R2 2.06014 -0.00001 0.00002 -0.00005 -0.00004 2.06010 R3 2.06413 0.00000 -0.00005 0.00007 0.00002 2.06415 R4 2.06413 0.00000 -0.00005 0.00007 0.00002 2.06415 R5 2.59584 0.00062 0.00038 0.00106 0.00144 2.59728 R6 2.79837 -0.00027 0.00008 -0.00117 -0.00109 2.79728 R7 2.29206 -0.00006 0.00013 -0.00029 -0.00016 2.29190 R8 2.66260 0.00002 -0.00020 0.00032 0.00012 2.66272 R9 2.67841 0.00020 0.00022 -0.00001 0.00021 2.67862 R10 2.61799 -0.00029 0.00013 -0.00085 -0.00071 2.61727 R11 2.05032 0.00002 -0.00007 0.00015 0.00008 2.05040 R12 2.65022 0.00002 -0.00027 0.00041 0.00014 2.65036 R13 2.05132 -0.00001 0.00003 -0.00008 -0.00005 2.05127 R14 2.62179 -0.00022 0.00017 -0.00073 -0.00056 2.62123 R15 2.05407 -0.00002 0.00000 -0.00004 -0.00004 2.05402 R16 2.65330 0.00012 -0.00016 0.00048 0.00032 2.65362 R17 2.05090 -0.00001 -0.00006 0.00005 -0.00001 2.05090 R18 2.55477 -0.00017 0.00038 -0.00109 -0.00071 2.55406 R19 1.84733 -0.00015 0.00000 -0.00036 -0.00036 1.84697 A1 1.84240 -0.00013 -0.00030 -0.00043 -0.00073 1.84167 A2 1.92382 0.00010 0.00003 0.00057 0.00060 1.92442 A3 1.92382 0.00010 0.00003 0.00057 0.00060 1.92442 A4 1.93347 -0.00001 0.00001 -0.00018 -0.00017 1.93330 A5 1.93347 -0.00001 0.00001 -0.00018 -0.00017 1.93330 A6 1.90636 -0.00004 0.00020 -0.00032 -0.00012 1.90624 A7 2.01828 0.00012 0.00004 0.00032 0.00036 2.01864 A8 1.97492 0.00016 0.00041 -0.00050 -0.00009 1.97483 A9 2.11476 0.00023 0.00022 0.00083 0.00104 2.11580 A10 2.19351 -0.00039 -0.00062 -0.00033 -0.00096 2.19255 A11 2.02848 -0.00028 -0.00011 -0.00050 -0.00062 2.02787 A12 2.18062 0.00021 0.00010 0.00011 0.00022 2.18084 A13 2.07408 0.00006 0.00001 0.00039 0.00040 2.07448 A14 2.12132 -0.00009 -0.00017 -0.00024 -0.00041 2.12091 A15 2.04805 0.00004 0.00046 -0.00045 0.00000 2.04805 A16 2.11382 0.00005 -0.00029 0.00069 0.00040 2.11423 A17 2.07816 0.00010 0.00018 0.00005 0.00023 2.07839 A18 2.10039 -0.00001 -0.00011 0.00024 0.00013 2.10052 A19 2.10464 -0.00009 -0.00007 -0.00030 -0.00037 2.10427 A20 2.10598 0.00008 0.00003 0.00024 0.00026 2.10624 A21 2.09501 -0.00008 -0.00009 -0.00024 -0.00033 2.09468 A22 2.08219 0.00000 0.00006 0.00001 0.00007 2.08226 A23 2.10538 -0.00005 -0.00017 -0.00001 -0.00018 2.10520 A24 2.12177 0.00003 -0.00028 0.00055 0.00027 2.12204 A25 2.05604 0.00002 0.00045 -0.00054 -0.00009 2.05595 A26 2.08146 -0.00010 0.00012 -0.00043 -0.00031 2.08115 A27 2.17149 0.00034 -0.00008 0.00102 0.00094 2.17243 A28 2.03023 -0.00024 -0.00004 -0.00059 -0.00063 2.02960 A29 1.88849 0.00008 0.00010 0.00026 0.00036 1.88886 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05286 -0.00004 -0.00015 -0.00017 -0.00031 -1.05317 D3 1.05286 0.00004 0.00015 0.00017 0.00031 1.05317 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 0.000621 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003875 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.819101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112676 0.000000 0.167321 2 8 0 0.082414 0.000000 1.606647 3 6 0 1.308510 0.000000 2.227709 4 6 0 1.212612 0.000000 3.704856 5 6 0 2.434079 0.000000 4.407310 6 6 0 2.473146 0.000000 5.791761 7 6 0 1.267188 0.000000 6.507792 8 6 0 0.049592 0.000000 5.843338 9 6 0 0.000654 0.000000 4.439954 10 8 0 -1.231249 0.000000 3.883978 11 1 0 -1.127950 0.000000 2.912078 12 1 0 -0.892237 0.000000 6.382604 13 1 0 1.280146 0.000000 7.594658 14 1 0 3.424960 0.000000 6.313609 15 1 0 3.346601 0.000000 3.820295 16 8 0 2.338057 0.000000 1.586636 17 1 0 -0.931368 0.000000 -0.146394 18 1 0 0.627562 0.890474 -0.200201 19 1 0 0.627562 -0.890474 -0.200201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439644 0.000000 3 C 2.382272 1.374420 0.000000 4 C 3.704594 2.383239 1.480256 0.000000 5 C 4.833883 3.657054 2.453073 1.409050 0.000000 6 C 6.099684 4.819832 3.749512 2.438056 1.385002 7 C 6.444725 5.042312 4.280283 2.803468 2.402844 8 C 5.676368 4.236818 3.828531 2.434280 2.783515 9 C 4.274102 2.834486 2.569925 1.417467 2.433644 10 O 3.952174 2.629058 3.032096 2.450416 3.702500 11 H 3.012116 1.780205 2.530751 2.471179 3.863129 12 H 6.295999 4.874393 4.701749 3.405984 3.868612 13 H 7.518532 6.106622 5.367024 3.890388 3.389800 14 H 6.981983 5.773050 4.601515 3.420537 2.148446 15 H 4.878780 3.944003 2.586531 2.137109 1.085027 16 O 2.639465 2.255732 1.212823 2.398641 2.822308 17 H 1.090159 2.025070 3.263958 4.407809 5.662372 18 H 1.092302 2.086823 2.674207 4.047802 5.028480 19 H 1.092302 2.086823 2.674207 4.047802 5.028480 6 7 8 9 10 6 C 0.000000 7 C 1.402510 0.000000 8 C 2.424103 1.387098 0.000000 9 C 2.817907 2.424884 1.404237 0.000000 10 O 4.166794 3.623063 2.340864 1.351552 0.000000 11 H 4.610907 4.320399 3.158938 1.899513 0.977374 12 H 3.416855 2.163050 1.085288 2.138023 2.521520 13 H 2.161871 1.086943 2.140417 3.404300 4.480653 14 H 1.085484 2.166492 3.407971 3.903390 5.251989 15 H 2.156294 3.398029 3.868200 3.402843 4.578293 16 O 4.207294 5.036322 4.832864 3.688478 4.244729 17 H 6.844881 7.007984 6.069528 4.680091 4.041513 18 H 6.332672 6.797003 6.136070 4.766235 4.574784 19 H 6.332672 6.797003 6.136070 4.766235 4.574784 11 12 13 14 15 11 H 0.000000 12 H 3.478522 0.000000 13 H 5.265499 2.487634 0.000000 14 H 5.683256 4.317748 2.498262 0.000000 15 H 4.565793 4.953098 4.303028 2.494545 0.000000 16 O 3.710795 5.782396 6.100450 4.850322 2.450794 17 H 3.064783 6.529115 8.050756 7.791613 5.834008 18 H 3.682533 6.814401 7.872651 7.144795 4.934623 19 H 3.682533 6.814401 7.872651 7.144795 4.934623 16 17 18 19 16 O 0.000000 17 H 3.700343 0.000000 18 H 2.628978 1.796136 0.000000 19 H 2.628978 1.796136 1.780948 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 -2.616485 -2.227103 0.000000 2 8 0 -1.329111 -1.582710 0.000000 3 6 0 -1.351438 -0.208471 0.000000 4 6 0 0.000000 0.395495 0.000000 5 6 0 0.051833 1.803592 0.000000 6 6 0 1.258335 2.483727 0.000000 7 6 0 2.454097 1.750795 0.000000 8 6 0 2.434075 0.363842 0.000000 9 6 0 1.215427 -0.333853 0.000000 10 8 0 1.298039 -1.682878 0.000000 11 1 0 0.390103 -2.044699 0.000000 12 1 0 3.350301 -0.217860 0.000000 13 1 0 3.409522 2.269069 0.000000 14 1 0 1.276139 3.569065 0.000000 15 1 0 -0.892968 2.337104 0.000000 16 8 0 -2.398628 0.403356 0.000000 17 1 0 -2.407162 -3.296977 0.000000 18 1 0 -3.181698 -1.942999 0.890474 19 1 0 -3.181698 -1.942999 -0.890474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555594 0.8265517 0.6072126 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.0031677004 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.93D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000199 Ang= 0.02 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") 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) = -535.351354197 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000039142 0.000000000 0.000052056 2 8 -0.000066078 0.000000000 -0.000097181 3 6 0.000062472 0.000000000 0.000089495 4 6 -0.000047833 0.000000000 0.000026716 5 6 0.000103615 0.000000000 0.000033379 6 6 -0.000004031 0.000000000 -0.000055666 7 6 -0.000055132 0.000000000 0.000010434 8 6 -0.000002903 0.000000000 0.000105294 9 6 0.000109982 0.000000000 -0.000048709 10 8 -0.000078688 0.000000000 -0.000010230 11 1 0.000003090 0.000000000 -0.000041935 12 1 0.000013540 0.000000000 0.000002522 13 1 0.000032447 0.000000000 0.000004443 14 1 -0.000003299 0.000000000 0.000035063 15 1 -0.000024607 0.000000000 0.000015308 16 8 -0.000061754 0.000000000 -0.000076010 17 1 -0.000008655 0.000000000 -0.000026917 18 1 -0.000005654 0.000007913 -0.000009030 19 1 -0.000005654 -0.000007913 -0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109982 RMS 0.000041632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159138 RMS 0.000035159 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= -1.63D-06 DEPred=-1.82D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-03 DXNew= 7.1352D-01 1.0212D-02 Trust test= 8.97D-01 RLast= 3.40D-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 --- 0.01284 0.01507 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09890 Eigenvalues --- 0.10351 0.13441 0.15700 0.15981 0.16000 Eigenvalues --- 0.16000 0.16002 0.16177 0.18458 0.21564 Eigenvalues --- 0.22022 0.23731 0.24539 0.24858 0.25472 Eigenvalues --- 0.28171 0.30537 0.31719 0.34501 0.34773 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34865 Eigenvalues --- 0.35773 0.36792 0.37961 0.39434 0.41081 Eigenvalues --- 0.41457 0.41923 0.44375 0.49740 0.66389 Eigenvalues --- 0.82024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.68695595D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90438 0.08424 0.01138 Iteration 1 RMS(Cart)= 0.00026221 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.41D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72053 -0.00001 0.00006 -0.00007 -0.00001 2.72052 R2 2.06010 0.00001 0.00001 0.00003 0.00004 2.06014 R3 2.06415 0.00001 -0.00001 0.00002 0.00002 2.06417 R4 2.06415 0.00001 -0.00001 0.00002 0.00002 2.06417 R5 2.59728 0.00008 -0.00009 0.00037 0.00028 2.59756 R6 2.79728 0.00007 0.00011 -0.00002 0.00009 2.79737 R7 2.29190 -0.00001 0.00003 -0.00004 -0.00001 2.29189 R8 2.66272 0.00008 -0.00003 0.00020 0.00017 2.66289 R9 2.67862 -0.00002 0.00001 -0.00005 -0.00005 2.67858 R10 2.61727 0.00000 0.00008 -0.00012 -0.00003 2.61724 R11 2.05040 -0.00003 -0.00002 -0.00006 -0.00007 2.05033 R12 2.65036 0.00002 -0.00004 0.00008 0.00003 2.65039 R13 2.05127 0.00001 0.00001 0.00003 0.00003 2.05130 R14 2.62123 -0.00002 0.00007 -0.00014 -0.00006 2.62117 R15 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R16 2.65362 0.00010 -0.00005 0.00028 0.00023 2.65385 R17 2.05090 -0.00001 -0.00001 -0.00002 -0.00003 2.05087 R18 2.55406 0.00009 0.00011 0.00004 0.00015 2.55421 R19 1.84697 0.00004 0.00003 0.00004 0.00008 1.84705 A1 1.84167 0.00003 0.00004 0.00006 0.00009 1.84176 A2 1.92442 0.00000 -0.00005 0.00014 0.00009 1.92451 A3 1.92442 0.00000 -0.00005 0.00014 0.00009 1.92451 A4 1.93330 -0.00002 0.00002 -0.00014 -0.00012 1.93318 A5 1.93330 -0.00002 0.00002 -0.00014 -0.00012 1.93318 A6 1.90624 0.00000 0.00004 -0.00005 -0.00002 1.90622 A7 2.01864 -0.00009 -0.00003 -0.00024 -0.00027 2.01836 A8 1.97483 0.00010 0.00006 0.00022 0.00027 1.97510 A9 2.11580 -0.00016 -0.00007 -0.00037 -0.00044 2.11536 A10 2.19255 0.00006 0.00002 0.00015 0.00017 2.19273 A11 2.02787 0.00005 0.00005 0.00011 0.00015 2.02802 A12 2.18084 -0.00004 -0.00001 -0.00015 -0.00016 2.18068 A13 2.07448 -0.00001 -0.00004 0.00005 0.00001 2.07449 A14 2.12091 -0.00002 0.00002 -0.00013 -0.00011 2.12080 A15 2.04805 0.00001 0.00005 -0.00001 0.00004 2.04809 A16 2.11423 0.00001 -0.00007 0.00014 0.00007 2.11430 A17 2.07839 0.00003 0.00000 0.00012 0.00012 2.07851 A18 2.10052 0.00002 -0.00003 0.00018 0.00016 2.10068 A19 2.10427 -0.00005 0.00003 -0.00030 -0.00027 2.10400 A20 2.10624 0.00000 -0.00002 0.00004 0.00002 2.10626 A21 2.09468 -0.00003 0.00002 -0.00023 -0.00021 2.09447 A22 2.08226 0.00003 0.00000 0.00019 0.00019 2.08245 A23 2.10520 -0.00002 0.00000 -0.00009 -0.00009 2.10511 A24 2.12204 0.00000 -0.00006 0.00007 0.00001 2.12205 A25 2.05595 0.00002 0.00006 0.00002 0.00008 2.05602 A26 2.08115 0.00002 0.00004 0.00001 0.00005 2.08120 A27 2.17243 -0.00003 -0.00010 0.00004 -0.00006 2.17237 A28 2.02960 0.00001 0.00006 -0.00004 0.00001 2.02961 A29 1.88886 0.00000 -0.00002 0.00004 0.00002 1.88887 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05317 0.00000 0.00001 -0.00006 -0.00005 -1.05322 D3 1.05317 0.00000 -0.00001 0.00006 0.00005 1.05322 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 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.438237D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3744 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4803 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.2128 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4091 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4175 -DE/DX = 0.0 ! ! R10 R(5,6) 1.385 -DE/DX = 0.0 ! ! R11 R(5,15) 1.085 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4025 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3871 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4042 -DE/DX = 0.0001 ! ! R17 R(8,12) 1.0853 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3516 -DE/DX = 0.0001 ! ! R19 R(10,11) 0.9774 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.52 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.2612 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.2612 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7697 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.7697 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.2196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6594 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 113.1494 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.2267 -DE/DX = -0.0002 ! ! A10 A(4,3,16) 125.624 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 116.1883 -DE/DX = 0.0001 ! ! A12 A(3,4,9) 124.9529 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.8588 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.5192 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.3445 -DE/DX = 0.0 ! ! A16 A(6,5,15) 121.1364 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.0831 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.3508 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.566 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6787 -DE/DX = 0.0 ! ! A21 A(6,7,13) 120.0164 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.3049 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.6189 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.5839 -DE/DX = 0.0 ! ! A25 A(9,8,12) 117.7972 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.2412 -DE/DX = 0.0 ! ! A27 A(4,9,10) 124.4713 -DE/DX = 0.0 ! ! A28 A(8,9,10) 116.2875 -DE/DX = 0.0 ! ! A29 A(9,10,11) 108.2234 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.3423 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.3423 -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 0.112676 0.000000 0.167321 2 8 0 0.082414 0.000000 1.606647 3 6 0 1.308510 0.000000 2.227709 4 6 0 1.212612 0.000000 3.704856 5 6 0 2.434079 0.000000 4.407310 6 6 0 2.473146 0.000000 5.791761 7 6 0 1.267188 0.000000 6.507792 8 6 0 0.049592 0.000000 5.843338 9 6 0 0.000654 0.000000 4.439954 10 8 0 -1.231249 0.000000 3.883978 11 1 0 -1.127950 0.000000 2.912078 12 1 0 -0.892237 0.000000 6.382604 13 1 0 1.280146 0.000000 7.594658 14 1 0 3.424960 0.000000 6.313609 15 1 0 3.346601 0.000000 3.820295 16 8 0 2.338057 0.000000 1.586636 17 1 0 -0.931368 0.000000 -0.146394 18 1 0 0.627562 0.890474 -0.200201 19 1 0 0.627562 -0.890474 -0.200201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439644 0.000000 3 C 2.382272 1.374420 0.000000 4 C 3.704594 2.383239 1.480256 0.000000 5 C 4.833883 3.657054 2.453073 1.409050 0.000000 6 C 6.099684 4.819832 3.749512 2.438056 1.385002 7 C 6.444725 5.042312 4.280283 2.803468 2.402844 8 C 5.676368 4.236818 3.828531 2.434280 2.783515 9 C 4.274102 2.834486 2.569925 1.417467 2.433644 10 O 3.952174 2.629058 3.032096 2.450416 3.702500 11 H 3.012116 1.780205 2.530751 2.471179 3.863129 12 H 6.295999 4.874393 4.701749 3.405984 3.868612 13 H 7.518532 6.106622 5.367024 3.890388 3.389800 14 H 6.981983 5.773050 4.601515 3.420537 2.148446 15 H 4.878780 3.944003 2.586531 2.137109 1.085027 16 O 2.639465 2.255732 1.212823 2.398641 2.822308 17 H 1.090159 2.025070 3.263958 4.407809 5.662372 18 H 1.092302 2.086823 2.674207 4.047802 5.028480 19 H 1.092302 2.086823 2.674207 4.047802 5.028480 6 7 8 9 10 6 C 0.000000 7 C 1.402510 0.000000 8 C 2.424103 1.387098 0.000000 9 C 2.817907 2.424884 1.404237 0.000000 10 O 4.166794 3.623063 2.340864 1.351552 0.000000 11 H 4.610907 4.320399 3.158938 1.899513 0.977374 12 H 3.416855 2.163050 1.085288 2.138023 2.521520 13 H 2.161871 1.086943 2.140417 3.404300 4.480653 14 H 1.085484 2.166492 3.407971 3.903390 5.251989 15 H 2.156294 3.398029 3.868200 3.402843 4.578293 16 O 4.207294 5.036322 4.832864 3.688478 4.244729 17 H 6.844881 7.007984 6.069528 4.680091 4.041513 18 H 6.332672 6.797003 6.136070 4.766235 4.574784 19 H 6.332672 6.797003 6.136070 4.766235 4.574784 11 12 13 14 15 11 H 0.000000 12 H 3.478522 0.000000 13 H 5.265499 2.487634 0.000000 14 H 5.683256 4.317748 2.498262 0.000000 15 H 4.565793 4.953098 4.303028 2.494545 0.000000 16 O 3.710795 5.782396 6.100450 4.850322 2.450794 17 H 3.064783 6.529115 8.050756 7.791613 5.834008 18 H 3.682533 6.814401 7.872651 7.144795 4.934623 19 H 3.682533 6.814401 7.872651 7.144795 4.934623 16 17 18 19 16 O 0.000000 17 H 3.700343 0.000000 18 H 2.628978 1.796136 0.000000 19 H 2.628978 1.796136 1.780948 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 -2.616485 -2.227103 0.000000 2 8 0 -1.329111 -1.582710 0.000000 3 6 0 -1.351438 -0.208471 0.000000 4 6 0 0.000000 0.395495 0.000000 5 6 0 0.051833 1.803592 0.000000 6 6 0 1.258335 2.483727 0.000000 7 6 0 2.454097 1.750795 0.000000 8 6 0 2.434075 0.363842 0.000000 9 6 0 1.215427 -0.333853 0.000000 10 8 0 1.298039 -1.682878 0.000000 11 1 0 0.390103 -2.044699 0.000000 12 1 0 3.350301 -0.217860 0.000000 13 1 0 3.409522 2.269069 0.000000 14 1 0 1.276139 3.569065 0.000000 15 1 0 -0.892968 2.337104 0.000000 16 8 0 -2.398628 0.403356 0.000000 17 1 0 -2.407162 -3.296977 0.000000 18 1 0 -3.181698 -1.942999 0.890474 19 1 0 -3.181698 -1.942999 -0.890474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555594 0.8265517 0.6072126 ********************************************************************** 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') 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Alpha occ. eigenvalues -- -19.21114 -19.17512 -19.14183 -10.32528 -10.26420 Alpha occ. eigenvalues -- -10.25321 -10.20598 -10.20197 -10.19846 -10.19005 Alpha occ. eigenvalues -- -10.18882 -1.11280 -1.06180 -1.02181 -0.85686 Alpha occ. eigenvalues -- -0.77785 -0.74616 -0.72954 -0.64219 -0.60904 Alpha occ. eigenvalues -- -0.58856 -0.55051 -0.52132 -0.49311 -0.49246 Alpha occ. eigenvalues -- -0.47125 -0.45343 -0.43664 -0.42797 -0.42252 Alpha occ. eigenvalues -- -0.40091 -0.39452 -0.37654 -0.36702 -0.33861 Alpha occ. eigenvalues -- -0.33792 -0.31538 -0.28520 -0.25940 -0.22701 Alpha virt. eigenvalues -- -0.04543 0.00620 0.05515 0.09089 0.09714 Alpha virt. eigenvalues -- 0.11054 0.13576 0.15202 0.15997 0.16650 Alpha virt. eigenvalues -- 0.17501 0.18133 0.18707 0.23444 0.25223 Alpha virt. eigenvalues -- 0.27037 0.29692 0.32415 0.34304 0.37118 Alpha virt. eigenvalues -- 0.40142 0.48629 0.48948 0.50089 0.52055 Alpha virt. eigenvalues -- 0.52659 0.54063 0.56240 0.57087 0.58162 Alpha virt. eigenvalues -- 0.58611 0.59532 0.60298 0.60683 0.61500 Alpha virt. eigenvalues -- 0.64131 0.65643 0.67954 0.69960 0.70506 Alpha virt. eigenvalues -- 0.71701 0.77123 0.78979 0.82256 0.83166 Alpha virt. eigenvalues -- 0.83831 0.84125 0.85009 0.89232 0.90536 Alpha virt. eigenvalues -- 0.90682 0.92602 0.94642 0.95060 0.96707 Alpha virt. eigenvalues -- 0.98741 1.00125 1.03615 1.05233 1.07158 Alpha virt. eigenvalues -- 1.07576 1.09599 1.14124 1.16533 1.23759 Alpha virt. eigenvalues -- 1.26565 1.27956 1.29311 1.29562 1.30884 Alpha virt. eigenvalues -- 1.37565 1.38991 1.41048 1.43106 1.44100 Alpha virt. eigenvalues -- 1.47512 1.49266 1.49946 1.51085 1.63864 Alpha virt. eigenvalues -- 1.65538 1.68877 1.71524 1.75088 1.75389 Alpha virt. eigenvalues -- 1.77307 1.78913 1.84290 1.85173 1.88255 Alpha virt. eigenvalues -- 1.91008 1.93597 1.96621 1.97619 1.99300 Alpha virt. eigenvalues -- 2.01183 2.01843 2.05636 2.08749 2.09161 Alpha virt. eigenvalues -- 2.12652 2.13499 2.14100 2.23655 2.26064 Alpha virt. eigenvalues -- 2.26599 2.29295 2.30005 2.30696 2.38714 Alpha virt. eigenvalues -- 2.39400 2.45593 2.47479 2.54377 2.55670 Alpha virt. eigenvalues -- 2.60091 2.63137 2.64439 2.69432 2.70672 Alpha virt. eigenvalues -- 2.71814 2.78530 2.79972 2.83930 2.91934 Alpha virt. eigenvalues -- 2.97549 2.99671 3.11631 3.25225 3.43166 Alpha virt. eigenvalues -- 3.97562 4.00755 4.08805 4.11004 4.19202 Alpha virt. eigenvalues -- 4.25937 4.30191 4.40465 4.44534 4.54611 Alpha virt. eigenvalues -- 4.78837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889396 0.200278 -0.015632 0.006845 -0.000179 0.000001 2 O 0.200278 8.355126 0.190981 -0.072467 0.004316 -0.000047 3 C -0.015632 0.190981 4.403809 0.353189 -0.050365 0.006223 4 C 0.006845 -0.072467 0.353189 5.117459 0.486011 -0.027020 5 C -0.000179 0.004316 -0.050365 0.486011 4.987263 0.509607 6 C 0.000001 -0.000047 0.006223 -0.027020 0.509607 4.919374 7 C 0.000000 -0.000005 0.000355 -0.030701 -0.028119 0.521265 8 C 0.000005 0.000116 0.004198 -0.056061 -0.041589 -0.030745 9 C -0.000198 0.001158 -0.043284 0.398687 -0.026739 -0.040613 10 O 0.000565 -0.023289 -0.008977 -0.065412 0.004359 0.000143 11 H -0.001677 0.048330 0.002250 -0.009741 -0.000322 -0.000011 12 H 0.000000 0.000004 -0.000115 0.006586 0.000358 0.004607 13 H 0.000000 0.000000 0.000005 0.000453 0.004773 -0.042943 14 H 0.000000 0.000000 -0.000162 0.003514 -0.038284 0.361881 15 H -0.000026 0.000394 -0.009058 -0.042145 0.356076 -0.040314 16 O 0.006409 -0.087568 0.556182 -0.078088 -0.000234 0.000863 17 H 0.376369 -0.031987 0.004358 0.000069 0.000000 0.000000 18 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 19 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000005 -0.000198 0.000565 -0.001677 0.000000 2 O -0.000005 0.000116 0.001158 -0.023289 0.048330 0.000004 3 C 0.000355 0.004198 -0.043284 -0.008977 0.002250 -0.000115 4 C -0.030701 -0.056061 0.398687 -0.065412 -0.009741 0.006586 5 C -0.028119 -0.041589 -0.026739 0.004359 -0.000322 0.000358 6 C 0.521265 -0.030745 -0.040613 0.000143 -0.000011 0.004607 7 C 4.849227 0.546493 -0.017108 0.003147 -0.000179 -0.042851 8 C 0.546493 4.963654 0.518838 -0.060522 0.005781 0.347403 9 C -0.017108 0.518838 4.636031 0.322794 -0.024185 -0.033984 10 O 0.003147 -0.060522 0.322794 8.249402 0.229540 -0.000608 11 H -0.000179 0.005781 -0.024185 0.229540 0.311145 -0.000147 12 H -0.042851 0.347403 -0.033984 -0.000608 -0.000147 0.579900 13 H 0.359455 -0.040832 0.004716 -0.000063 0.000004 -0.006239 14 H -0.042376 0.004172 0.000856 0.000002 0.000000 -0.000154 15 H 0.004455 0.000443 0.004286 -0.000038 -0.000022 0.000015 16 O -0.000004 -0.000068 0.002969 -0.000009 0.000401 0.000000 17 H 0.000000 0.000000 -0.000050 0.000090 -0.000456 0.000000 18 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 19 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000026 0.006409 0.376369 0.377332 2 O 0.000000 0.000000 0.000394 -0.087568 -0.031987 -0.030968 3 C 0.000005 -0.000162 -0.009058 0.556182 0.004358 -0.004403 4 C 0.000453 0.003514 -0.042145 -0.078088 0.000069 -0.000158 5 C 0.004773 -0.038284 0.356076 -0.000234 0.000000 0.000000 6 C -0.042943 0.361881 -0.040314 0.000863 0.000000 0.000000 7 C 0.359455 -0.042376 0.004455 -0.000004 0.000000 0.000000 8 C -0.040832 0.004172 0.000443 -0.000068 0.000000 0.000000 9 C 0.004716 0.000856 0.004286 0.002969 -0.000050 0.000023 10 O -0.000063 0.000002 -0.000038 -0.000009 0.000090 -0.000032 11 H 0.000004 0.000000 -0.000022 0.000401 -0.000456 0.000277 12 H -0.006239 -0.000154 0.000015 0.000000 0.000000 0.000000 13 H 0.587760 -0.005107 -0.000170 0.000000 0.000000 0.000000 14 H -0.005107 0.586302 -0.004866 -0.000001 0.000000 0.000000 15 H -0.000170 -0.004866 0.551198 0.014914 0.000000 -0.000003 16 O 0.000000 -0.000001 0.014914 8.056886 0.000791 0.005442 17 H 0.000000 0.000000 0.000000 0.000791 0.544714 -0.030585 18 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 0.538495 19 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 -0.035860 19 1 C 0.377332 2 O -0.030968 3 C -0.004403 4 C -0.000158 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000023 10 O -0.000032 11 H 0.000277 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000003 16 O 0.005442 17 H -0.030585 18 H -0.035860 19 H 0.538495 Mulliken charges: 1 1 C -0.216819 2 O -0.523403 3 C 0.614849 4 C 0.009139 5 C -0.166931 6 C -0.142271 7 C -0.123055 8 C -0.161286 9 C 0.295780 10 O -0.651062 11 H 0.438734 12 H 0.145224 13 H 0.138188 14 H 0.134223 15 H 0.164864 16 O -0.484328 17 H 0.167272 18 H 0.180441 19 H 0.180441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311334 2 O -0.523403 3 C 0.614849 4 C 0.009139 5 C -0.002066 6 C -0.008048 7 C 0.015134 8 C -0.016062 9 C 0.295780 10 O -0.212328 16 O -0.484328 Electronic spatial extent (au): = 1798.0706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0999 Y= -1.1461 Z= 0.0000 Tot= 1.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6189 YY= -54.6730 ZZ= -64.2472 XY= 10.7861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7726 YY= 5.1734 ZZ= -4.4009 XY= 10.7861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7418 YYY= -15.0209 ZZZ= 0.0000 XYY= -17.2463 XXY= -15.3381 XXZ= 0.0000 XZZ= -10.6805 YZZ= -9.3450 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.4888 YYYY= -863.6897 ZZZZ= -66.4180 XXXY= -170.5867 XXXZ= 0.0000 YYYX= -197.0890 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -331.8091 XXZZ= -229.0220 YYZZ= -182.0495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -88.7770 N-N= 5.930031677004D+02 E-N=-2.435076580593D+03 KE= 5.304640511675D+02 Symmetry A' KE= 5.090643597539D+02 Symmetry A" KE= 2.139969141355D+01 B after Tr= 0.034914 0.000000 0.015103 Rot= 1.000000 0.000000 0.000784 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=1.43964434 B2=1.37442016 B3=1.48025649 B4=1.40905044 B5=1.38500172 B6=1.40251048 B7=1.38709762 B8=1.41746672 B9=1.35155212 B10=0.9773744 B11=1.08528773 B12=1.08694266 B13=1.08548403 B14=1.08502722 B15=1.21282323 B16=1.09015876 B17=1.09230214 B18=1.09230214 A1=115.65937155 A2=113.14936066 A3=116.18831429 A4=121.51917455 A5=119.08314552 A6=120.6787433 A7=118.85880753 A8=124.47126383 A9=108.22342387 A10=117.79715071 A11=120.01640439 A12=120.56600774 A13=121.13636632 A14=125.62398285 A15=105.51999349 A16=110.26117012 A17=110.26117012 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=-60.342298 D16=60.342298 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H8O3\BESSELMAN\12-Apr-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8O3 methyl salicy late\\0,1\C,0.1071562457,0.,0.1686689323\O,0.0768938603,0.,1.607995166 7\C,1.3029903497,0.,2.2290572952\C,1.2070921753,0.,3.7062041452\C,2.42 85589305,0.,4.4086584942\C,2.4676257871,0.,5.7931091255\C,1.2616677965 ,0.,6.5091405359\C,0.0440718446,0.,5.844685938\C,-0.0048660674,0.,4.44 13021731\O,-1.2367686863,0.,3.8853263906\H,-1.1334697926,0.,2.91342615 91\H,-0.8977567852,0.,6.3839523754\H,1.2746264366,0.,7.5960059454\H,3. 4194400193,0.,6.3149570431\H,3.3410812062,0.,3.8216430306\O,2.33253683 54,0.,1.5879845865\H,-0.93688839,0.,-0.1450457918\H,0.6220421246,0.890 474025,-0.1988531764\H,0.6220421246,-0.890474025,-0.1988531764\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-535.3513542\RMSD=6.121e-09\RMSF=4.16 3e-05\Dipole=-0.3805586,0.,-0.2450186\Quadrupole=-3.7308081,-3.2719291 ,7.0027372,0.,6.3553449,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 13 minutes 11.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:27:03 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/254261/Gau-8758.chk" ------------------------ C8H8O3 methyl salicylate ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1126761481,0.,0.1673207643 O,0,0.0824137627,0.,1.6066469987 C,0,1.3085102521,0.,2.2277091271 C,0,1.2126120777,0.,3.7048559772 C,0,2.4340788329,0.,4.4073103261 C,0,2.4731456895,0.,5.7917609575 C,0,1.2671876989,0.,6.5077923679 C,0,0.049591747,0.,5.84333777 C,0,0.000653835,0.,4.439954005 O,0,-1.2312487839,0.,3.8839782225 H,0,-1.1279498902,0.,2.9120779911 H,0,-0.8922368827,0.,6.3826042074 H,0,1.280146339,0.,7.5946577774 H,0,3.4249599217,0.,6.313608875 H,0,3.3466011087,0.,3.8202948626 O,0,2.3380567378,0.,1.5866364185 H,0,-0.9313684876,0.,-0.1463939598 H,0,0.627562027,0.890474025,-0.2002013445 H,0,0.627562027,-0.890474025,-0.2002013445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3744 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4803 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.2128 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4091 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4175 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.385 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.085 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4025 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3871 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4042 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3516 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9774 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.52 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.2612 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.2612 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.7697 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.7697 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.2196 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.6594 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.1494 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.2267 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 125.624 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.1883 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 124.9529 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.8588 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.5192 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 117.3445 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 121.1364 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.0831 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 120.3508 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 120.566 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.6787 calculate D2E/DX2 analytically ! ! A21 A(6,7,13) 120.0164 calculate D2E/DX2 analytically ! ! A22 A(8,7,13) 119.3049 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.6189 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 121.5839 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 117.7972 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.2412 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 124.4713 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 116.2875 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 108.2234 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -60.3423 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.3423 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 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 0.112676 0.000000 0.167321 2 8 0 0.082414 0.000000 1.606647 3 6 0 1.308510 0.000000 2.227709 4 6 0 1.212612 0.000000 3.704856 5 6 0 2.434079 0.000000 4.407310 6 6 0 2.473146 0.000000 5.791761 7 6 0 1.267188 0.000000 6.507792 8 6 0 0.049592 0.000000 5.843338 9 6 0 0.000654 0.000000 4.439954 10 8 0 -1.231249 0.000000 3.883978 11 1 0 -1.127950 0.000000 2.912078 12 1 0 -0.892237 0.000000 6.382604 13 1 0 1.280146 0.000000 7.594658 14 1 0 3.424960 0.000000 6.313609 15 1 0 3.346601 0.000000 3.820295 16 8 0 2.338057 0.000000 1.586636 17 1 0 -0.931368 0.000000 -0.146394 18 1 0 0.627562 0.890474 -0.200201 19 1 0 0.627562 -0.890474 -0.200201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439644 0.000000 3 C 2.382272 1.374420 0.000000 4 C 3.704594 2.383239 1.480256 0.000000 5 C 4.833883 3.657054 2.453073 1.409050 0.000000 6 C 6.099684 4.819832 3.749512 2.438056 1.385002 7 C 6.444725 5.042312 4.280283 2.803468 2.402844 8 C 5.676368 4.236818 3.828531 2.434280 2.783515 9 C 4.274102 2.834486 2.569925 1.417467 2.433644 10 O 3.952174 2.629058 3.032096 2.450416 3.702500 11 H 3.012116 1.780205 2.530751 2.471179 3.863129 12 H 6.295999 4.874393 4.701749 3.405984 3.868612 13 H 7.518532 6.106622 5.367024 3.890388 3.389800 14 H 6.981983 5.773050 4.601515 3.420537 2.148446 15 H 4.878780 3.944003 2.586531 2.137109 1.085027 16 O 2.639465 2.255732 1.212823 2.398641 2.822308 17 H 1.090159 2.025070 3.263958 4.407809 5.662372 18 H 1.092302 2.086823 2.674207 4.047802 5.028480 19 H 1.092302 2.086823 2.674207 4.047802 5.028480 6 7 8 9 10 6 C 0.000000 7 C 1.402510 0.000000 8 C 2.424103 1.387098 0.000000 9 C 2.817907 2.424884 1.404237 0.000000 10 O 4.166794 3.623063 2.340864 1.351552 0.000000 11 H 4.610907 4.320399 3.158938 1.899513 0.977374 12 H 3.416855 2.163050 1.085288 2.138023 2.521520 13 H 2.161871 1.086943 2.140417 3.404300 4.480653 14 H 1.085484 2.166492 3.407971 3.903390 5.251989 15 H 2.156294 3.398029 3.868200 3.402843 4.578293 16 O 4.207294 5.036322 4.832864 3.688478 4.244729 17 H 6.844881 7.007984 6.069528 4.680091 4.041513 18 H 6.332672 6.797003 6.136070 4.766235 4.574784 19 H 6.332672 6.797003 6.136070 4.766235 4.574784 11 12 13 14 15 11 H 0.000000 12 H 3.478522 0.000000 13 H 5.265499 2.487634 0.000000 14 H 5.683256 4.317748 2.498262 0.000000 15 H 4.565793 4.953098 4.303028 2.494545 0.000000 16 O 3.710795 5.782396 6.100450 4.850322 2.450794 17 H 3.064783 6.529115 8.050756 7.791613 5.834008 18 H 3.682533 6.814401 7.872651 7.144795 4.934623 19 H 3.682533 6.814401 7.872651 7.144795 4.934623 16 17 18 19 16 O 0.000000 17 H 3.700343 0.000000 18 H 2.628978 1.796136 0.000000 19 H 2.628978 1.796136 1.780948 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 -2.616485 -2.227103 0.000000 2 8 0 -1.329111 -1.582710 0.000000 3 6 0 -1.351438 -0.208471 0.000000 4 6 0 0.000000 0.395495 0.000000 5 6 0 0.051833 1.803592 0.000000 6 6 0 1.258335 2.483727 0.000000 7 6 0 2.454097 1.750795 0.000000 8 6 0 2.434075 0.363842 0.000000 9 6 0 1.215427 -0.333853 0.000000 10 8 0 1.298039 -1.682878 0.000000 11 1 0 0.390103 -2.044699 0.000000 12 1 0 3.350301 -0.217860 0.000000 13 1 0 3.409522 2.269069 0.000000 14 1 0 1.276139 3.569065 0.000000 15 1 0 -0.892968 2.337104 0.000000 16 8 0 -2.398628 0.403356 0.000000 17 1 0 -2.407162 -3.296977 0.000000 18 1 0 -3.181698 -1.942999 0.890474 19 1 0 -3.181698 -1.942999 -0.890474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555594 0.8265517 0.6072126 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.0031677004 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.93D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/254261/Gau-8758.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') 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) = -535.351354197 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 9.89D-15 1.75D-09 XBig12= 1.53D+02 7.36D+00. AX will form 57 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 1 Test12= 9.89D-15 1.75D-09 XBig12= 2.76D+01 1.06D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 2 Test12= 9.89D-15 1.75D-09 XBig12= 2.29D-01 7.17D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 3 Test12= 9.89D-15 1.75D-09 XBig12= 6.48D-04 3.97D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 9.89D-15 1.75D-09 XBig12= 9.65D-07 1.58D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 43 vectors produced by pass 5 Test12= 9.89D-15 1.75D-09 XBig12= 1.06D-09 4.07D-06. 5 vectors produced by pass 6 Test12= 9.89D-15 1.75D-09 XBig12= 6.96D-13 1.42D-07. 2 vectors produced by pass 7 Test12= 9.89D-15 1.75D-09 XBig12= 5.40D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 335 with 57 vectors. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 90.46 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21114 -19.17512 -19.14183 -10.32528 -10.26420 Alpha occ. eigenvalues -- -10.25320 -10.20598 -10.20197 -10.19847 -10.19005 Alpha occ. eigenvalues -- -10.18882 -1.11280 -1.06180 -1.02181 -0.85686 Alpha occ. eigenvalues -- -0.77785 -0.74616 -0.72954 -0.64219 -0.60904 Alpha occ. eigenvalues -- -0.58856 -0.55051 -0.52132 -0.49311 -0.49246 Alpha occ. eigenvalues -- -0.47125 -0.45343 -0.43664 -0.42797 -0.42252 Alpha occ. eigenvalues -- -0.40091 -0.39452 -0.37654 -0.36702 -0.33861 Alpha occ. eigenvalues -- -0.33792 -0.31538 -0.28520 -0.25940 -0.22701 Alpha virt. eigenvalues -- -0.04543 0.00620 0.05515 0.09089 0.09714 Alpha virt. eigenvalues -- 0.11054 0.13576 0.15202 0.15997 0.16650 Alpha virt. eigenvalues -- 0.17501 0.18133 0.18707 0.23444 0.25223 Alpha virt. eigenvalues -- 0.27037 0.29692 0.32415 0.34304 0.37118 Alpha virt. eigenvalues -- 0.40142 0.48629 0.48948 0.50089 0.52055 Alpha virt. eigenvalues -- 0.52659 0.54063 0.56240 0.57087 0.58162 Alpha virt. eigenvalues -- 0.58611 0.59532 0.60298 0.60683 0.61500 Alpha virt. eigenvalues -- 0.64131 0.65643 0.67954 0.69960 0.70506 Alpha virt. eigenvalues -- 0.71701 0.77123 0.78979 0.82256 0.83166 Alpha virt. eigenvalues -- 0.83831 0.84125 0.85009 0.89232 0.90536 Alpha virt. eigenvalues -- 0.90682 0.92602 0.94642 0.95060 0.96707 Alpha virt. eigenvalues -- 0.98741 1.00125 1.03615 1.05233 1.07158 Alpha virt. eigenvalues -- 1.07576 1.09599 1.14124 1.16533 1.23759 Alpha virt. eigenvalues -- 1.26565 1.27956 1.29311 1.29562 1.30884 Alpha virt. eigenvalues -- 1.37565 1.38991 1.41048 1.43106 1.44100 Alpha virt. eigenvalues -- 1.47512 1.49266 1.49946 1.51085 1.63864 Alpha virt. eigenvalues -- 1.65538 1.68877 1.71524 1.75088 1.75389 Alpha virt. eigenvalues -- 1.77307 1.78913 1.84290 1.85173 1.88255 Alpha virt. eigenvalues -- 1.91008 1.93597 1.96621 1.97619 1.99300 Alpha virt. eigenvalues -- 2.01183 2.01843 2.05636 2.08749 2.09161 Alpha virt. eigenvalues -- 2.12652 2.13499 2.14100 2.23655 2.26064 Alpha virt. eigenvalues -- 2.26599 2.29295 2.30005 2.30696 2.38714 Alpha virt. eigenvalues -- 2.39400 2.45593 2.47479 2.54377 2.55670 Alpha virt. eigenvalues -- 2.60091 2.63137 2.64439 2.69432 2.70672 Alpha virt. eigenvalues -- 2.71814 2.78530 2.79972 2.83930 2.91934 Alpha virt. eigenvalues -- 2.97549 2.99671 3.11631 3.25225 3.43166 Alpha virt. eigenvalues -- 3.97562 4.00755 4.08805 4.11004 4.19202 Alpha virt. eigenvalues -- 4.25937 4.30191 4.40465 4.44534 4.54611 Alpha virt. eigenvalues -- 4.78837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889395 0.200278 -0.015632 0.006845 -0.000179 0.000001 2 O 0.200278 8.355126 0.190981 -0.072467 0.004316 -0.000047 3 C -0.015632 0.190981 4.403810 0.353189 -0.050365 0.006223 4 C 0.006845 -0.072467 0.353189 5.117459 0.486010 -0.027020 5 C -0.000179 0.004316 -0.050365 0.486010 4.987264 0.509607 6 C 0.000001 -0.000047 0.006223 -0.027020 0.509607 4.919376 7 C 0.000000 -0.000005 0.000355 -0.030701 -0.028119 0.521265 8 C 0.000005 0.000116 0.004198 -0.056061 -0.041589 -0.030745 9 C -0.000198 0.001158 -0.043284 0.398687 -0.026739 -0.040613 10 O 0.000565 -0.023289 -0.008977 -0.065412 0.004359 0.000143 11 H -0.001677 0.048330 0.002250 -0.009741 -0.000322 -0.000011 12 H 0.000000 0.000004 -0.000115 0.006586 0.000358 0.004607 13 H 0.000000 0.000000 0.000005 0.000453 0.004773 -0.042943 14 H 0.000000 0.000000 -0.000162 0.003514 -0.038284 0.361881 15 H -0.000026 0.000394 -0.009058 -0.042145 0.356076 -0.040314 16 O 0.006409 -0.087568 0.556182 -0.078088 -0.000234 0.000863 17 H 0.376369 -0.031987 0.004358 0.000069 0.000000 0.000000 18 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 19 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000005 -0.000198 0.000565 -0.001677 0.000000 2 O -0.000005 0.000116 0.001158 -0.023289 0.048330 0.000004 3 C 0.000355 0.004198 -0.043284 -0.008977 0.002250 -0.000115 4 C -0.030701 -0.056061 0.398687 -0.065412 -0.009741 0.006586 5 C -0.028119 -0.041589 -0.026739 0.004359 -0.000322 0.000358 6 C 0.521265 -0.030745 -0.040613 0.000143 -0.000011 0.004607 7 C 4.849228 0.546493 -0.017108 0.003147 -0.000179 -0.042851 8 C 0.546493 4.963653 0.518838 -0.060522 0.005781 0.347403 9 C -0.017108 0.518838 4.636030 0.322794 -0.024185 -0.033984 10 O 0.003147 -0.060522 0.322794 8.249401 0.229540 -0.000608 11 H -0.000179 0.005781 -0.024185 0.229540 0.311145 -0.000147 12 H -0.042851 0.347403 -0.033984 -0.000608 -0.000147 0.579900 13 H 0.359455 -0.040832 0.004716 -0.000063 0.000004 -0.006239 14 H -0.042376 0.004172 0.000856 0.000002 0.000000 -0.000154 15 H 0.004455 0.000443 0.004286 -0.000038 -0.000022 0.000015 16 O -0.000004 -0.000068 0.002969 -0.000009 0.000401 0.000000 17 H 0.000000 0.000000 -0.000050 0.000090 -0.000456 0.000000 18 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 19 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000026 0.006409 0.376369 0.377332 2 O 0.000000 0.000000 0.000394 -0.087568 -0.031987 -0.030968 3 C 0.000005 -0.000162 -0.009058 0.556182 0.004358 -0.004403 4 C 0.000453 0.003514 -0.042145 -0.078088 0.000069 -0.000158 5 C 0.004773 -0.038284 0.356076 -0.000234 0.000000 0.000000 6 C -0.042943 0.361881 -0.040314 0.000863 0.000000 0.000000 7 C 0.359455 -0.042376 0.004455 -0.000004 0.000000 0.000000 8 C -0.040832 0.004172 0.000443 -0.000068 0.000000 0.000000 9 C 0.004716 0.000856 0.004286 0.002969 -0.000050 0.000023 10 O -0.000063 0.000002 -0.000038 -0.000009 0.000090 -0.000032 11 H 0.000004 0.000000 -0.000022 0.000401 -0.000456 0.000277 12 H -0.006239 -0.000154 0.000015 0.000000 0.000000 0.000000 13 H 0.587760 -0.005107 -0.000170 0.000000 0.000000 0.000000 14 H -0.005107 0.586302 -0.004866 -0.000001 0.000000 0.000000 15 H -0.000170 -0.004866 0.551198 0.014914 0.000000 -0.000003 16 O 0.000000 -0.000001 0.014914 8.056886 0.000791 0.005442 17 H 0.000000 0.000000 0.000000 0.000791 0.544714 -0.030585 18 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 0.538495 19 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 -0.035860 19 1 C 0.377332 2 O -0.030968 3 C -0.004403 4 C -0.000158 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000023 10 O -0.000032 11 H 0.000277 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000003 16 O 0.005442 17 H -0.030585 18 H -0.035860 19 H 0.538495 Mulliken charges: 1 1 C -0.216819 2 O -0.523403 3 C 0.614848 4 C 0.009139 5 C -0.166931 6 C -0.142272 7 C -0.123055 8 C -0.161285 9 C 0.295781 10 O -0.651061 11 H 0.438734 12 H 0.145224 13 H 0.138188 14 H 0.134223 15 H 0.164864 16 O -0.484328 17 H 0.167272 18 H 0.180440 19 H 0.180440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311334 2 O -0.523403 3 C 0.614848 4 C 0.009139 5 C -0.002066 6 C -0.008049 7 C 0.015133 8 C -0.016061 9 C 0.295781 10 O -0.212328 16 O -0.484328 APT charges: 1 1 C 0.529123 2 O -0.913446 3 C 1.315073 4 C -0.406907 5 C 0.102643 6 C -0.203438 7 C 0.149171 8 C -0.157149 9 C 0.589659 10 O -0.741901 11 H 0.390035 12 H 0.040636 13 H 0.021091 14 H 0.021365 15 H 0.069969 16 O -0.756194 17 H -0.006026 18 H -0.021852 19 H -0.021852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479393 2 O -0.913446 3 C 1.315073 4 C -0.406907 5 C 0.172612 6 C -0.182073 7 C 0.170262 8 C -0.116513 9 C 0.589659 10 O -0.351866 16 O -0.756194 Electronic spatial extent (au): = 1798.0706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0999 Y= -1.1461 Z= 0.0000 Tot= 1.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6189 YY= -54.6730 ZZ= -64.2473 XY= 10.7860 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7725 YY= 5.1734 ZZ= -4.4008 XY= 10.7860 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7418 YYY= -15.0210 ZZZ= 0.0000 XYY= -17.2464 XXY= -15.3381 XXZ= 0.0000 XZZ= -10.6805 YZZ= -9.3450 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.4888 YYYY= -863.6899 ZZZZ= -66.4180 XXXY= -170.5868 XXXZ= 0.0000 YYYX= -197.0891 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -331.8091 XXZZ= -229.0220 YYZZ= -182.0496 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -88.7770 N-N= 5.930031677004D+02 E-N=-2.435076571991D+03 KE= 5.304640481976D+02 Symmetry A' KE= 5.090643580852D+02 Symmetry A" KE= 2.139969011235D+01 Exact polarizability: 120.480 15.148 111.975 0.000 0.000 38.917 Approx polarizability: 190.090 1.648 182.673 0.000 0.000 58.102 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.1963 -5.5818 -0.0006 -0.0004 0.0008 8.4571 Low frequencies --- 59.2957 101.9614 129.4299 Diagonal vibrational polarizability: 12.0580803 17.4785075 44.0071377 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 -- 59.2860 101.9600 129.4255 Red. masses -- 5.2022 2.6513 1.2637 Frc consts -- 0.0108 0.0162 0.0125 IR Inten -- 3.7242 0.6537 0.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 0.00 0.19 0.00 0.00 0.01 2 8 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 -0.06 3 6 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.03 5 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.05 6 6 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.02 7 6 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 0.04 8 6 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.04 9 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.01 10 8 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.02 11 1 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.06 12 1 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.07 13 1 0.00 0.00 0.17 0.00 0.00 0.26 0.00 0.00 0.07 14 1 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 -0.07 16 8 0.00 0.00 -0.32 0.00 0.00 0.07 0.00 0.00 0.09 17 1 0.00 0.00 0.60 0.00 0.00 -0.08 0.00 0.00 0.58 18 1 -0.11 0.28 0.08 0.33 -0.17 0.46 -0.19 0.46 -0.26 19 1 0.11 -0.28 0.08 -0.33 0.17 0.46 0.19 -0.46 -0.26 4 5 6 A" A' A" Frequencies -- 175.0564 189.3608 263.6085 Red. masses -- 4.3609 3.8573 5.2412 Frc consts -- 0.0787 0.0815 0.2146 IR Inten -- 1.9938 0.9013 0.5438 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 0.11 -0.06 0.09 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.04 -0.06 0.10 0.00 0.00 0.00 0.31 5 6 0.00 0.00 -0.18 0.05 0.10 0.00 0.00 0.00 0.16 6 6 0.00 0.00 -0.14 0.11 0.00 0.00 0.00 0.00 -0.23 7 6 0.00 0.00 0.13 0.06 -0.09 0.00 0.00 0.00 -0.13 8 6 0.00 0.00 0.17 -0.05 -0.08 0.00 0.00 0.00 0.24 9 6 0.00 0.00 -0.02 -0.10 0.01 0.00 0.00 0.00 0.19 10 8 0.00 0.00 -0.21 -0.17 0.02 0.00 0.00 0.00 -0.21 11 1 0.00 0.00 -0.19 -0.20 0.07 0.00 0.00 0.00 -0.25 12 1 0.00 0.00 0.30 -0.10 -0.16 0.00 0.00 0.00 0.25 13 1 0.00 0.00 0.26 0.09 -0.16 0.00 0.00 0.00 -0.35 14 1 0.00 0.00 -0.25 0.20 0.00 0.00 0.00 0.00 -0.54 15 1 0.00 0.00 -0.28 0.09 0.18 0.00 0.00 0.00 0.16 16 8 0.00 0.00 0.08 -0.11 0.00 0.00 0.00 0.00 -0.09 17 1 0.00 0.00 -0.39 0.49 -0.15 0.00 0.00 0.00 0.13 18 1 -0.19 -0.24 -0.19 0.18 -0.34 0.00 0.11 0.08 0.10 19 1 0.19 0.24 -0.19 0.18 -0.34 0.00 -0.11 -0.08 0.10 7 8 9 A' A' A' Frequencies -- 332.3490 356.7926 403.2976 Red. masses -- 5.9852 5.5799 7.0815 Frc consts -- 0.3895 0.4185 0.6786 IR Inten -- 10.0385 4.2213 8.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.19 0.28 0.00 0.10 0.20 0.00 2 8 0.08 -0.15 0.00 0.25 0.06 0.00 0.07 0.17 0.00 3 6 0.04 -0.13 0.00 0.16 0.03 0.00 -0.18 0.11 0.00 4 6 -0.04 0.12 0.00 0.03 0.01 0.00 -0.11 -0.02 0.00 5 6 0.08 0.13 0.00 -0.12 -0.01 0.00 0.01 -0.03 0.00 6 6 0.15 0.04 0.00 -0.16 0.00 0.00 0.03 -0.06 0.00 7 6 0.13 -0.01 0.00 -0.19 -0.06 0.00 0.01 -0.08 0.00 8 6 0.02 0.00 0.00 -0.10 -0.07 0.00 -0.07 -0.05 0.00 9 6 -0.05 0.11 0.00 -0.06 -0.11 0.00 -0.05 -0.06 0.00 10 8 -0.13 0.13 0.00 -0.16 -0.11 0.00 0.39 -0.06 0.00 11 1 -0.13 0.13 0.00 -0.18 -0.05 0.00 0.50 -0.32 0.00 12 1 -0.04 -0.10 0.00 -0.05 0.01 0.00 -0.11 -0.12 0.00 13 1 0.16 -0.06 0.00 -0.19 -0.06 0.00 0.03 -0.12 0.00 14 1 0.22 0.04 0.00 -0.11 0.00 0.00 0.05 -0.06 0.00 15 1 0.13 0.24 0.00 -0.18 -0.11 0.00 0.04 0.02 0.00 16 8 -0.11 -0.38 0.00 0.12 -0.05 0.00 -0.33 -0.11 0.00 17 1 -0.41 0.11 0.00 -0.02 0.24 0.00 0.06 0.19 0.00 18 1 -0.03 0.35 -0.01 0.24 0.40 -0.01 0.10 0.22 -0.01 19 1 -0.03 0.35 0.01 0.24 0.40 0.01 0.10 0.22 0.01 10 11 12 A" A" A' Frequencies -- 443.6241 539.7915 544.2916 Red. masses -- 3.7630 3.1264 5.4539 Frc consts -- 0.4363 0.5367 0.9520 IR Inten -- 0.0306 11.1701 3.7780 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 0.04 0.05 0.00 2 8 0.00 0.00 -0.07 0.00 0.00 0.02 -0.04 0.14 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.04 -0.08 0.08 0.00 4 6 0.00 0.00 0.30 0.00 0.00 -0.04 0.12 -0.11 0.00 5 6 0.00 0.00 -0.20 0.00 0.00 -0.18 0.06 -0.17 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.23 -0.04 0.00 0.00 7 6 0.00 0.00 0.20 0.00 0.00 -0.15 0.05 0.17 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 0.06 0.22 0.10 0.00 9 6 0.00 0.00 0.06 0.00 0.00 0.26 0.22 -0.07 0.00 10 8 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.20 -0.11 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.30 -0.36 0.26 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.31 0.34 0.28 0.00 13 1 0.00 0.00 0.37 0.00 0.00 -0.59 -0.02 0.31 0.00 14 1 0.00 0.00 -0.12 0.00 0.00 0.29 -0.23 0.01 0.00 15 1 0.00 0.00 -0.57 0.00 0.00 -0.45 0.01 -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 0.07 0.00 18 1 0.05 0.03 0.03 -0.01 -0.01 -0.01 0.02 0.00 0.00 19 1 -0.05 -0.03 0.03 0.01 0.01 -0.01 0.02 0.00 0.00 13 14 15 A' A" A' Frequencies -- 564.5629 603.4539 669.9020 Red. masses -- 7.4904 1.0981 6.2788 Frc consts -- 1.4066 0.2356 1.6602 IR Inten -- 5.0324 98.8628 6.0171 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 -0.09 0.07 0.00 3 6 0.03 0.01 0.00 0.00 0.00 -0.01 0.07 0.07 0.00 4 6 0.08 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 -0.02 -0.20 0.30 0.00 6 6 0.11 0.40 0.00 0.00 0.00 0.02 -0.08 0.07 0.00 7 6 -0.06 0.17 0.00 0.00 0.00 -0.01 -0.19 -0.18 0.00 8 6 -0.24 0.10 0.00 0.00 0.00 0.01 0.25 -0.19 0.00 9 6 -0.06 -0.24 0.00 0.00 0.00 0.03 0.18 -0.03 0.00 10 8 0.02 -0.34 0.00 0.00 0.00 -0.07 0.07 -0.08 0.00 11 1 0.01 -0.33 0.00 0.00 0.00 0.99 0.03 0.00 0.00 12 1 -0.12 0.28 0.00 0.00 0.00 0.04 0.37 -0.01 0.00 13 1 0.10 -0.13 0.00 0.00 0.00 -0.01 -0.26 -0.04 0.00 14 1 0.08 0.41 0.00 0.00 0.00 0.03 0.33 0.07 0.00 15 1 0.16 0.06 0.00 0.00 0.00 -0.05 -0.25 0.21 0.00 16 8 0.00 -0.05 0.00 0.00 0.00 0.01 -0.04 -0.11 0.00 17 1 -0.05 -0.06 0.00 0.00 0.00 0.00 0.09 -0.03 0.00 18 1 -0.07 -0.07 0.00 -0.01 0.00 0.00 -0.14 -0.17 0.01 19 1 -0.07 -0.07 0.00 0.01 0.00 0.00 -0.14 -0.17 -0.01 16 17 18 A" A" A" Frequencies -- 701.1033 759.7684 791.7767 Red. masses -- 4.6867 2.7836 1.7793 Frc consts -- 1.3573 0.9467 0.6572 IR Inten -- 7.5315 50.6051 8.2338 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 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.03 3 6 0.00 0.00 0.32 0.00 0.00 0.25 0.00 0.00 0.18 4 6 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.14 5 6 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.06 6 6 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.04 7 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.09 8 6 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.04 9 6 0.00 0.00 -0.29 0.00 0.00 0.20 0.00 0.00 -0.03 10 8 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.01 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.09 12 1 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 -0.45 13 1 0.00 0.00 -0.04 0.00 0.00 0.37 0.00 0.00 -0.50 14 1 0.00 0.00 0.40 0.00 0.00 0.63 0.00 0.00 -0.66 15 1 0.00 0.00 -0.12 0.00 0.00 0.55 0.00 0.00 -0.18 16 8 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.05 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.01 18 1 0.06 0.03 0.02 0.03 0.02 0.01 0.02 0.01 0.01 19 1 -0.06 -0.03 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.01 19 20 21 A' A' A" Frequencies -- 807.7290 867.6275 877.3632 Red. masses -- 5.2674 5.8736 1.4309 Frc consts -- 2.0248 2.6051 0.6490 IR Inten -- 13.6567 2.3211 1.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 2 8 -0.18 0.28 0.00 -0.09 0.12 0.00 0.00 0.00 0.00 3 6 0.19 0.01 0.00 0.09 -0.06 0.00 0.00 0.00 -0.03 4 6 0.11 -0.04 0.00 -0.11 0.09 0.00 0.00 0.00 0.05 5 6 0.11 -0.12 0.00 -0.25 0.13 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 -0.07 7 6 -0.08 -0.06 0.00 0.30 0.17 0.00 0.00 0.00 0.04 8 6 -0.17 -0.01 0.00 0.00 0.13 0.00 0.00 0.00 0.13 9 6 -0.06 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 -0.08 10 8 0.02 0.14 0.00 0.01 -0.23 0.00 0.00 0.00 0.02 11 1 0.06 0.06 0.00 0.01 -0.24 0.00 0.00 0.00 0.06 12 1 -0.22 -0.07 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.74 13 1 0.00 -0.21 0.00 0.19 0.37 0.00 0.00 0.00 -0.25 14 1 -0.07 0.00 0.00 -0.07 -0.23 0.00 0.00 0.00 0.47 15 1 0.04 -0.26 0.00 -0.11 0.38 0.00 0.00 0.00 0.36 16 8 0.11 -0.23 0.00 0.12 -0.09 0.00 0.00 0.00 0.01 17 1 0.52 0.12 0.00 0.29 0.09 0.00 0.00 0.00 0.00 18 1 -0.16 -0.29 0.02 -0.05 -0.13 0.01 0.00 0.00 0.00 19 1 -0.16 -0.29 -0.02 -0.05 -0.13 -0.01 0.00 0.00 0.00 22 23 24 A" A' A" Frequencies -- 974.1495 989.1791 989.4348 Red. masses -- 1.3354 7.1677 1.2602 Frc consts -- 0.7466 4.1322 0.7269 IR Inten -- 1.3165 13.9982 0.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.35 0.22 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.14 -0.33 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.03 -0.15 -0.12 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.12 -0.01 0.05 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.04 0.02 0.24 0.00 0.00 0.00 0.09 7 6 0.00 0.00 0.09 -0.01 -0.03 0.00 0.00 0.00 -0.10 8 6 0.00 0.00 -0.07 0.15 -0.09 0.00 0.00 0.00 0.05 9 6 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.06 -0.09 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.38 0.17 -0.07 0.00 0.00 0.00 -0.33 13 1 0.00 0.00 -0.50 0.04 -0.11 0.00 0.00 0.00 0.63 14 1 0.00 0.00 -0.23 0.16 0.25 0.00 0.00 0.00 -0.52 15 1 0.00 0.00 0.72 -0.03 0.04 0.00 0.00 0.00 0.45 16 8 0.00 0.00 0.00 0.08 0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.41 0.23 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.22 0.06 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.22 0.06 0.01 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 1065.9801 1113.9005 1148.0151 Red. masses -- 2.2840 3.5227 2.0756 Frc consts -- 1.5291 2.5752 1.6117 IR Inten -- 27.4298 75.3262 145.8688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 0.15 0.03 0.00 -0.09 -0.03 0.00 2 8 0.07 0.04 0.00 -0.14 -0.13 0.00 0.10 0.10 0.00 3 6 0.01 0.01 0.00 0.02 0.11 0.00 -0.05 -0.12 0.00 4 6 -0.01 -0.03 0.00 0.23 0.02 0.00 -0.04 -0.09 0.00 5 6 -0.08 -0.03 0.00 -0.15 0.03 0.00 -0.12 0.01 0.00 6 6 -0.08 0.19 0.00 0.01 -0.04 0.00 0.07 0.04 0.00 7 6 0.17 0.03 0.00 0.11 -0.01 0.00 0.02 -0.04 0.00 8 6 0.07 -0.13 0.00 -0.17 0.05 0.00 -0.04 0.08 0.00 9 6 -0.05 0.00 0.00 0.10 -0.04 0.00 0.06 -0.01 0.00 10 8 0.00 0.02 0.00 0.01 0.04 0.00 -0.01 0.01 0.00 11 1 0.04 -0.07 0.00 -0.07 0.19 0.00 -0.07 0.16 0.00 12 1 -0.20 -0.57 0.00 -0.27 -0.09 0.00 0.16 0.41 0.00 13 1 0.26 -0.11 0.00 0.30 -0.38 0.00 0.23 -0.45 0.00 14 1 -0.36 0.21 0.00 0.18 -0.04 0.00 0.58 0.03 0.00 15 1 -0.30 -0.41 0.00 -0.39 -0.39 0.00 -0.24 -0.19 0.00 16 8 0.00 0.00 0.00 -0.06 0.01 0.00 0.01 0.02 0.00 17 1 -0.02 -0.02 0.00 -0.19 -0.04 0.00 0.06 0.01 0.00 18 1 -0.04 -0.02 0.01 0.10 0.11 -0.04 -0.01 0.01 0.02 19 1 -0.04 -0.02 -0.01 0.10 0.11 0.04 -0.01 0.01 -0.02 28 29 30 A" A' A' Frequencies -- 1184.0791 1188.3358 1218.1142 Red. masses -- 1.2645 1.1258 1.5082 Frc consts -- 1.0445 0.9367 1.3185 IR Inten -- 0.6952 29.2457 36.5945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.01 0.00 -0.05 0.14 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 -0.03 0.00 0.01 0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 0.05 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.04 -0.10 0.00 12 1 0.00 0.00 0.00 -0.24 -0.37 0.00 0.05 0.07 0.00 13 1 0.00 0.00 0.00 -0.30 0.53 0.00 -0.01 0.05 0.00 14 1 0.00 0.00 0.00 0.57 -0.01 0.00 0.15 0.00 0.00 15 1 0.00 0.00 0.00 -0.14 -0.27 0.00 -0.09 -0.14 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 0.00 17 1 0.00 0.00 -0.28 -0.03 -0.01 0.00 0.60 0.26 0.00 18 1 -0.61 -0.24 -0.17 0.02 0.04 0.00 -0.18 -0.43 0.10 19 1 0.61 0.24 -0.17 0.02 0.04 0.00 -0.18 -0.43 -0.10 31 32 33 A' A' A' Frequencies -- 1244.2406 1279.5264 1315.0938 Red. masses -- 1.7019 2.6094 4.1451 Frc consts -- 1.5524 2.5171 4.2238 IR Inten -- 73.9766 113.7911 298.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 2 8 0.04 0.01 0.00 0.01 0.01 0.00 0.04 0.07 0.00 3 6 -0.07 -0.11 0.00 -0.08 -0.15 0.00 -0.10 -0.20 0.00 4 6 0.05 0.02 0.00 0.08 0.25 0.00 0.29 -0.08 0.00 5 6 -0.01 0.01 0.00 0.07 -0.05 0.00 0.02 0.17 0.00 6 6 0.00 -0.01 0.00 0.02 -0.06 0.00 -0.07 -0.05 0.00 7 6 -0.04 0.02 0.00 -0.03 -0.03 0.00 0.08 -0.01 0.00 8 6 -0.08 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 9 6 0.15 0.05 0.00 -0.04 0.16 0.00 -0.10 -0.19 0.00 10 8 0.01 -0.04 0.00 -0.01 -0.09 0.00 -0.05 0.15 0.00 11 1 -0.16 0.39 0.00 0.09 -0.25 0.00 0.27 -0.54 0.00 12 1 -0.37 -0.46 0.00 0.13 0.22 0.00 0.08 0.16 0.00 13 1 0.04 -0.13 0.00 0.05 -0.17 0.00 -0.15 0.42 0.00 14 1 -0.29 -0.01 0.00 -0.36 -0.06 0.00 -0.23 -0.05 0.00 15 1 0.23 0.41 0.00 -0.28 -0.69 0.00 0.04 0.22 0.00 16 8 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.05 0.05 0.00 17 1 0.25 0.10 0.00 0.10 0.03 0.00 0.13 0.03 0.00 18 1 -0.01 -0.08 0.05 0.04 0.03 0.02 0.05 0.06 0.02 19 1 -0.01 -0.08 -0.05 0.04 0.03 -0.02 0.05 0.06 -0.02 34 35 36 A' A' A' Frequencies -- 1368.8735 1425.2233 1488.0504 Red. masses -- 3.2962 1.5836 1.2108 Frc consts -- 3.6390 1.8953 1.5796 IR Inten -- 23.2894 37.5405 3.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.08 0.06 0.00 2 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 4 6 0.11 -0.14 0.00 -0.02 -0.06 0.00 0.01 -0.03 0.00 5 6 0.08 0.05 0.00 0.07 0.11 0.00 -0.01 0.03 0.00 6 6 -0.17 -0.01 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 7 6 -0.02 -0.11 0.00 0.06 -0.12 0.00 0.00 -0.03 0.00 8 6 0.12 0.21 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 9 6 -0.11 0.19 0.00 -0.06 0.00 0.00 0.02 0.02 0.00 10 8 -0.03 -0.10 0.00 0.05 -0.03 0.00 -0.01 -0.01 0.00 11 1 0.07 -0.31 0.00 -0.29 0.71 0.00 0.00 -0.01 0.00 12 1 -0.29 -0.43 0.00 0.03 0.12 0.00 -0.01 0.02 0.00 13 1 0.14 -0.42 0.00 -0.19 0.32 0.00 -0.07 0.09 0.00 14 1 0.42 -0.02 0.00 -0.23 0.00 0.00 -0.15 0.01 0.00 15 1 0.15 0.15 0.00 -0.17 -0.31 0.00 -0.05 -0.04 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 -0.02 -0.01 0.07 0.04 0.03 -0.30 -0.40 -0.08 19 1 -0.02 -0.02 0.01 0.07 0.04 -0.03 -0.30 -0.40 0.08 37 38 39 A" A' A' Frequencies -- 1508.9035 1524.3871 1527.9620 Red. masses -- 1.0486 1.2477 2.2934 Frc consts -- 1.4067 1.7083 3.1546 IR Inten -- 6.6360 49.3297 81.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 0.04 0.00 0.04 -0.01 0.00 2 8 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.06 0.00 -0.09 0.10 0.00 5 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.11 0.07 0.00 6 6 0.00 0.00 0.00 -0.07 -0.02 0.00 -0.08 -0.09 0.00 7 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.05 0.08 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.08 0.07 0.00 9 6 0.00 0.00 0.00 -0.03 -0.06 0.00 0.01 -0.20 0.00 10 8 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.06 0.00 11 1 0.00 0.00 0.00 -0.06 0.17 0.00 -0.06 0.19 0.00 12 1 0.00 0.00 0.00 0.01 -0.04 0.00 -0.16 -0.35 0.00 13 1 0.00 0.00 0.00 0.10 -0.12 0.00 0.19 -0.37 0.00 14 1 0.00 0.00 0.00 0.21 -0.02 0.00 0.15 -0.11 0.00 15 1 0.00 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.32 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 17 1 0.00 0.00 0.73 -0.33 -0.04 0.00 0.05 0.01 0.00 18 1 -0.07 -0.47 0.07 0.41 -0.28 0.36 -0.34 0.08 -0.26 19 1 0.07 0.47 0.07 0.41 -0.28 -0.36 -0.34 0.08 0.26 40 41 42 A' A' A' Frequencies -- 1535.0128 1637.6741 1677.8706 Red. masses -- 1.9623 4.7117 5.5182 Frc consts -- 2.7242 7.4454 9.1530 IR Inten -- 43.4992 63.6063 121.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 -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 0.01 0.01 0.00 0.07 0.01 0.00 4 6 -0.08 -0.08 0.00 0.15 -0.17 0.00 -0.13 -0.15 0.00 5 6 -0.01 0.11 0.00 -0.05 0.10 0.00 0.21 0.24 0.00 6 6 0.16 -0.04 0.00 0.18 -0.10 0.00 -0.22 -0.11 0.00 7 6 -0.09 -0.02 0.00 -0.17 0.29 0.00 0.06 0.16 0.00 8 6 0.04 0.10 0.00 0.09 -0.17 0.00 -0.17 -0.25 0.00 9 6 0.08 -0.03 0.00 -0.26 0.09 0.00 0.22 0.17 0.00 10 8 -0.04 0.02 0.00 0.05 -0.03 0.00 -0.04 -0.02 0.00 11 1 0.14 -0.40 0.00 -0.19 0.53 0.00 0.15 -0.40 0.00 12 1 -0.21 -0.28 0.00 0.22 -0.01 0.00 0.17 0.30 0.00 13 1 -0.08 -0.09 0.00 0.22 -0.44 0.00 0.19 -0.05 0.00 14 1 -0.47 -0.04 0.00 -0.15 -0.11 0.00 0.26 -0.13 0.00 15 1 -0.24 -0.28 0.00 -0.13 -0.03 0.00 -0.13 -0.38 0.00 16 8 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 0.28 -0.03 0.20 -0.04 -0.02 -0.02 0.03 0.01 0.02 19 1 0.28 -0.03 -0.20 -0.04 -0.02 0.02 0.03 0.01 -0.02 43 44 45 A' A' A" Frequencies -- 1807.8363 3083.6456 3163.9937 Red. masses -- 11.4097 1.0285 1.1082 Frc consts -- 21.9706 5.7624 6.5366 IR Inten -- 268.3056 35.3363 16.3351 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.69 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -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 -0.06 0.17 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.02 -0.03 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.07 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 -0.05 0.00 0.10 -0.48 0.00 0.00 0.00 0.02 18 1 -0.04 -0.13 -0.02 -0.31 0.16 0.51 0.36 -0.20 -0.57 19 1 -0.04 -0.13 0.02 -0.31 0.16 -0.51 -0.36 0.20 -0.57 46 47 48 A' A' A' Frequencies -- 3187.4583 3191.5072 3209.9352 Red. masses -- 1.1082 1.0869 1.0902 Frc consts -- 6.6338 6.5226 6.6182 IR Inten -- 13.3050 6.9148 12.3502 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 -0.03 -0.01 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 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 -0.23 0.14 0.00 -0.29 0.18 0.00 13 1 0.00 0.00 0.00 0.76 0.41 0.00 0.28 0.15 0.00 14 1 0.00 0.00 0.00 -0.01 -0.40 0.00 0.01 0.80 0.00 15 1 0.00 0.00 0.00 -0.09 0.05 0.00 0.33 -0.19 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 0.16 -0.08 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.16 -0.08 0.29 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 3219.6888 3228.1856 3607.3445 Red. masses -- 1.0937 1.0947 1.0646 Frc consts -- 6.6801 6.7211 8.1626 IR Inten -- 8.6032 7.4207 296.0581 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 -0.07 0.04 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 -0.07 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 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.41 0.00 12 1 0.75 -0.47 0.00 -0.14 0.09 0.00 0.00 0.00 0.00 13 1 0.30 0.17 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 14 1 0.00 0.10 0.00 -0.01 -0.43 0.00 0.00 0.00 0.00 15 1 0.24 -0.14 0.00 0.76 -0.43 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 -- 800.130199 2183.458326 2972.173276 X 0.820565 -0.571554 0.000000 Y 0.571554 0.820565 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) 0.10825 0.03967 0.02914 Rotational constants (GHZ): 2.25556 0.82655 0.60721 Zero-point vibrational energy 390495.4 (Joules/Mol) 93.33064 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.30 146.70 186.21 251.87 272.45 (Kelvin) 379.27 478.18 513.34 580.25 638.28 776.64 783.11 812.28 868.23 963.84 1008.73 1093.14 1139.19 1162.14 1248.32 1262.33 1401.58 1423.21 1423.57 1533.71 1602.65 1651.74 1703.62 1709.75 1752.59 1790.18 1840.95 1892.12 1969.50 2050.58 2140.97 2170.97 2193.25 2198.39 2208.54 2356.24 2414.08 2601.07 4436.67 4552.28 4586.04 4591.86 4618.38 4632.41 4644.63 5190.16 Zero-point correction= 0.148732 (Hartree/Particle) Thermal correction to Energy= 0.158403 Thermal correction to Enthalpy= 0.159347 Thermal correction to Gibbs Free Energy= 0.113377 Sum of electronic and zero-point Energies= -535.202622 Sum of electronic and thermal Energies= -535.192951 Sum of electronic and thermal Enthalpies= -535.192007 Sum of electronic and thermal Free Energies= -535.237978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.400 36.327 96.754 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.030 Vibrational 97.622 30.366 25.757 Vibration 1 0.597 1.974 4.481 Vibration 2 0.604 1.948 3.417 Vibration 3 0.612 1.924 2.955 Vibration 4 0.627 1.873 2.380 Vibration 5 0.633 1.855 2.234 Vibration 6 0.670 1.740 1.638 Vibration 7 0.714 1.611 1.249 Vibration 8 0.732 1.561 1.136 Vibration 9 0.769 1.463 0.951 Vibration 10 0.803 1.375 0.815 Vibration 11 0.895 1.162 0.566 Vibration 12 0.899 1.152 0.556 Vibration 13 0.920 1.108 0.515 Vibration 14 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.708827D-52 -52.149460 -120.078568 Total V=0 0.182933D+17 16.262292 37.445312 Vib (Bot) 0.117918D-65 -65.928419 -151.805796 Vib (Bot) 1 0.348345D+01 0.542010 1.248024 Vib (Bot) 2 0.201206D+01 0.303640 0.699157 Vib (Bot) 3 0.157538D+01 0.197386 0.454498 Vib (Bot) 4 0.114928D+01 0.060426 0.139136 Vib (Bot) 5 0.105717D+01 0.024145 0.055597 Vib (Bot) 6 0.735504D+00 -0.133415 -0.307200 Vib (Bot) 7 0.561385D+00 -0.250739 -0.577348 Vib (Bot) 8 0.514811D+00 -0.288352 -0.663955 Vib (Bot) 9 0.440878D+00 -0.355681 -0.818987 Vib (Bot) 10 0.388553D+00 -0.410550 -0.945326 Vib (Bot) 11 0.293569D+00 -0.532289 -1.225642 Vib (Bot) 12 0.289902D+00 -0.537749 -1.238213 Vib (Bot) 13 0.274072D+00 -0.562135 -1.294363 Vib (Bot) 14 0.246562D+00 -0.608073 -1.400140 Vib (V=0) 0.304322D+03 2.483333 5.718085 Vib (V=0) 1 0.401915D+01 0.604135 1.391071 Vib (V=0) 2 0.257325D+01 0.410482 0.945170 Vib (V=0) 3 0.215282D+01 0.333009 0.766781 Vib (V=0) 4 0.175333D+01 0.243865 0.561519 Vib (V=0) 5 0.166945D+01 0.222573 0.512494 Vib (V=0) 6 0.138936D+01 0.142816 0.328845 Vib (V=0) 7 0.125177D+01 0.097523 0.224556 Vib (V=0) 8 0.121766D+01 0.085525 0.196928 Vib (V=0) 9 0.116661D+01 0.066927 0.154105 Vib (V=0) 10 0.113322D+01 0.054316 0.125067 Vib (V=0) 11 0.107981D+01 0.033348 0.076788 Vib (V=0) 12 0.107796D+01 0.032605 0.075075 Vib (V=0) 13 0.107019D+01 0.029461 0.067835 Vib (V=0) 14 0.105749D+01 0.024276 0.055896 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.815711D+06 5.911536 13.611815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039171 0.000000000 0.000052085 2 8 -0.000066081 0.000000000 -0.000097220 3 6 0.000062402 0.000000000 0.000089525 4 6 -0.000047983 0.000000000 0.000026836 5 6 0.000103577 0.000000000 0.000033230 6 6 -0.000003874 0.000000000 -0.000055663 7 6 -0.000055382 0.000000000 0.000010490 8 6 -0.000002943 0.000000000 0.000105130 9 6 0.000109876 0.000000000 -0.000048744 10 8 -0.000078453 0.000000000 -0.000010165 11 1 0.000003072 0.000000000 -0.000041913 12 1 0.000013585 0.000000000 0.000002535 13 1 0.000032476 0.000000000 0.000004492 14 1 -0.000003240 0.000000000 0.000035103 15 1 -0.000024553 0.000000000 0.000015303 16 8 -0.000061676 0.000000000 -0.000076061 17 1 -0.000008639 0.000000000 -0.000026911 18 1 -0.000005668 0.000007892 -0.000009025 19 1 -0.000005668 -0.000007892 -0.000009025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109876 RMS 0.000041621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159145 RMS 0.000035150 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 --- 0.00214 0.00509 0.01141 0.01641 0.01794 Eigenvalues --- 0.01885 0.01971 0.02123 0.02412 0.02655 Eigenvalues --- 0.02804 0.02890 0.03481 0.06638 0.08600 Eigenvalues --- 0.08843 0.10936 0.11445 0.12450 0.12509 Eigenvalues --- 0.13131 0.18076 0.18846 0.19059 0.19167 Eigenvalues --- 0.19563 0.20213 0.21338 0.22181 0.24177 Eigenvalues --- 0.26357 0.29278 0.34251 0.34596 0.34886 Eigenvalues --- 0.35240 0.35664 0.36211 0.36517 0.36607 Eigenvalues --- 0.36794 0.38162 0.41641 0.42588 0.45263 Eigenvalues --- 0.46711 0.48022 0.50301 0.53292 0.80263 Eigenvalues --- 0.87742 Angle between quadratic step and forces= 27.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029767 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72053 -0.00001 0.00000 -0.00007 -0.00007 2.72046 R2 2.06010 0.00001 0.00000 0.00006 0.00006 2.06016 R3 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 R4 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 R5 2.59728 0.00008 0.00000 0.00035 0.00035 2.59763 R6 2.79728 0.00007 0.00000 0.00008 0.00008 2.79736 R7 2.29190 -0.00001 0.00000 -0.00002 -0.00002 2.29188 R8 2.66272 0.00008 0.00000 0.00023 0.00023 2.66295 R9 2.67862 -0.00002 0.00000 -0.00011 -0.00011 2.67851 R10 2.61727 0.00000 0.00000 -0.00008 -0.00008 2.61720 R11 2.05040 -0.00003 0.00000 -0.00008 -0.00008 2.05032 R12 2.65036 0.00002 0.00000 0.00011 0.00011 2.65047 R13 2.05127 0.00001 0.00000 0.00004 0.00004 2.05131 R14 2.62123 -0.00002 0.00000 -0.00010 -0.00010 2.62113 R15 2.05402 0.00001 0.00000 0.00001 0.00001 2.05404 R16 2.65362 0.00010 0.00000 0.00026 0.00026 2.65389 R17 2.05090 -0.00001 0.00000 -0.00004 -0.00004 2.05086 R18 2.55406 0.00009 0.00000 0.00019 0.00019 2.55425 R19 1.84697 0.00004 0.00000 0.00011 0.00011 1.84708 A1 1.84167 0.00003 0.00000 0.00015 0.00015 1.84182 A2 1.92442 0.00000 0.00000 0.00007 0.00007 1.92449 A3 1.92442 0.00000 0.00000 0.00007 0.00007 1.92449 A4 1.93330 -0.00002 0.00000 -0.00014 -0.00014 1.93315 A5 1.93330 -0.00002 0.00000 -0.00014 -0.00014 1.93315 A6 1.90624 0.00000 0.00000 -0.00001 -0.00001 1.90624 A7 2.01864 -0.00009 0.00000 -0.00033 -0.00033 2.01831 A8 1.97483 0.00010 0.00000 0.00028 0.00028 1.97511 A9 2.11580 -0.00016 0.00000 -0.00049 -0.00049 2.11532 A10 2.19255 0.00006 0.00000 0.00021 0.00021 2.19276 A11 2.02787 0.00005 0.00000 0.00014 0.00014 2.02801 A12 2.18084 -0.00004 0.00000 -0.00016 -0.00016 2.18068 A13 2.07448 -0.00001 0.00000 0.00003 0.00003 2.07450 A14 2.12091 -0.00002 0.00000 -0.00017 -0.00017 2.12074 A15 2.04805 0.00001 0.00000 0.00006 0.00006 2.04810 A16 2.11423 0.00001 0.00000 0.00011 0.00011 2.11434 A17 2.07839 0.00003 0.00000 0.00016 0.00016 2.07855 A18 2.10052 0.00002 0.00000 0.00023 0.00023 2.10075 A19 2.10427 -0.00005 0.00000 -0.00039 -0.00039 2.10389 A20 2.10624 0.00000 0.00000 0.00003 0.00003 2.10627 A21 2.09468 -0.00003 0.00000 -0.00032 -0.00032 2.09436 A22 2.08226 0.00003 0.00000 0.00029 0.00029 2.08255 A23 2.10520 -0.00002 0.00000 -0.00015 -0.00015 2.10505 A24 2.12204 0.00000 0.00000 0.00006 0.00006 2.12210 A25 2.05595 0.00002 0.00000 0.00008 0.00008 2.05603 A26 2.08115 0.00002 0.00000 0.00011 0.00011 2.08126 A27 2.17243 -0.00003 0.00000 -0.00007 -0.00007 2.17237 A28 2.02960 0.00001 0.00000 -0.00004 -0.00004 2.02956 A29 1.88886 0.00000 0.00000 0.00002 0.00002 1.88888 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05317 0.00000 0.00000 -0.00004 -0.00004 -1.05322 D3 1.05317 0.00000 0.00000 0.00004 0.00004 1.05322 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 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.716400D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3744 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4803 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.2128 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4091 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.4175 -DE/DX = 0.0 ! ! R10 R(5,6) 1.385 -DE/DX = 0.0 ! ! R11 R(5,15) 1.085 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4025 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3871 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4042 -DE/DX = 0.0001 ! ! R17 R(8,12) 1.0853 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3516 -DE/DX = 0.0001 ! ! R19 R(10,11) 0.9774 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.52 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.2612 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.2612 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7697 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.7697 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.2196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6594 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 113.1494 -DE/DX = 0.0001 ! ! A9 A(2,3,16) 121.2267 -DE/DX = -0.0002 ! ! A10 A(4,3,16) 125.624 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 116.1883 -DE/DX = 0.0001 ! ! A12 A(3,4,9) 124.9529 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.8588 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.5192 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.3445 -DE/DX = 0.0 ! ! A16 A(6,5,15) 121.1364 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.0831 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.3508 -DE/DX = 0.0 ! ! A19 A(7,6,14) 120.566 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6787 -DE/DX = 0.0 ! ! A21 A(6,7,13) 120.0164 -DE/DX = 0.0 ! ! A22 A(8,7,13) 119.3049 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.6189 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.5839 -DE/DX = 0.0 ! ! A25 A(9,8,12) 117.7972 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.2412 -DE/DX = 0.0 ! ! A27 A(4,9,10) 124.4713 -DE/DX = 0.0 ! ! A28 A(8,9,10) 116.2875 -DE/DX = 0.0 ! ! A29 A(9,10,11) 108.2234 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.3423 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.3423 -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 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H8O3\BESSELMAN\12-Apr-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C8H8O3 methyl salicylate\\0,1\C,0.1126761481,0.,0.1673207643\O,0.0 824137627,0.,1.6066469987\C,1.3085102521,0.,2.2277091271\C,1.212612077 7,0.,3.7048559772\C,2.4340788329,0.,4.4073103261\C,2.4731456895,0.,5.7 917609575\C,1.2671876989,0.,6.5077923679\C,0.049591747,0.,5.84333777\C ,0.000653835,0.,4.439954005\O,-1.2312487839,0.,3.8839782225\H,-1.12794 98902,0.,2.9120779911\H,-0.8922368827,0.,6.3826042074\H,1.280146339,0. ,7.5946577774\H,3.4249599217,0.,6.313608875\H,3.3466011087,0.,3.820294 8626\O,2.3380567378,0.,1.5866364185\H,-0.9313684876,0.,-0.1463939598\H ,0.627562027,0.890474025,-0.2002013445\H,0.627562027,-0.890474025,-0.2 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File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:27:59 2018.