Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556518/Gau-2237.inp" -scrdir="/scratch/webmo-13362/556518/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2238. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivit y ---------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- C8H7O(-1) acetophenone enolate C1 in ethanol -------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 H 11 B11 10 A10 3 D9 0 H 11 B12 10 A11 3 D10 0 O 10 B13 3 A12 2 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.309 B11 1.09 B12 1.09 B13 1.5 B14 1.09 B15 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. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 -175. D9 -180. D10 0. D11 5. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,15) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.309 estimate D2E/DX2 ! ! R14 R(10,14) 1.5 estimate D2E/DX2 ! ! R15 R(11,12) 1.09 estimate D2E/DX2 ! ! R16 R(11,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(3,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,14) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,14) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,13) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,11) -175.0 estimate D2E/DX2 ! ! D18 D(2,3,10,14) 5.0 estimate D2E/DX2 ! ! D19 D(4,3,10,11) 5.0 estimate D2E/DX2 ! ! D20 D(4,3,10,14) -175.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(3,10,11,12) 180.0 estimate D2E/DX2 ! ! D30 D(3,10,11,13) 0.0 estimate D2E/DX2 ! ! D31 D(14,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(14,10,11,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 6 0 1.233653 0.000000 3.676750 11 6 0 2.362967 0.098802 4.331250 12 1 0 2.362967 0.098802 5.421250 13 1 0 3.303342 0.181074 3.786250 14 8 0 -0.060442 -0.113219 4.426750 15 1 0 -0.943968 0.000000 1.969500 16 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 C 3.878194 2.567982 1.540000 2.567982 3.878194 11 C 4.934886 3.747342 2.470008 2.910300 4.333633 12 H 5.914670 4.644070 3.474630 3.999332 5.423154 13 H 5.027976 4.064815 2.652782 2.511893 3.881679 14 O 4.428610 3.004992 2.632793 3.926300 5.098867 15 H 2.184034 1.090000 2.184034 3.454536 3.939000 16 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 C 4.389000 5.479000 4.750285 2.767081 0.000000 11 C 5.169333 6.237382 4.988640 2.585841 1.309000 12 H 6.237382 7.311912 6.058453 3.608779 2.080479 13 H 4.955089 5.962192 4.336377 1.828939 2.080479 14 O 5.300643 6.363014 6.064975 4.254845 1.500000 15 H 3.454536 4.355242 5.029000 4.355242 2.767081 16 H 2.184034 2.514500 4.355242 5.029000 4.750285 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.887935 0.000000 14 O 2.434539 2.628096 3.436843 0.000000 15 H 4.064903 4.781229 4.623095 2.613717 0.000000 16 H 5.892656 6.822149 6.068950 5.050914 2.514500 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879855 -1.249580 0.034501 2 6 0 -0.455455 -1.232647 0.035150 3 6 0 0.242102 0.008889 0.000465 4 6 0 -0.484740 1.233492 -0.034869 5 6 0 -1.909140 1.216559 -0.035518 6 6 0 -2.606697 -0.024977 -0.000833 7 1 0 -3.696620 -0.037933 -0.001330 8 1 0 -2.465305 2.153602 -0.062555 9 1 0 0.049017 2.183491 -0.061409 10 6 0 1.781993 0.027195 0.001166 11 6 0 2.422964 1.166557 0.068178 12 1 0 3.512887 1.179514 0.068675 13 1 0 1.866776 2.102343 0.123482 14 8 0 2.547389 -1.260585 -0.074941 15 1 0 0.100710 -2.169689 0.062186 16 1 0 -2.413612 -2.199579 0.061041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6189837 1.1803625 0.8908111 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 380.4168026249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.879855 -1.249580 0.034501 2 C 2 1.9255 1.100 -0.455455 -1.232647 0.035150 3 C 3 1.9255 1.100 0.242102 0.008889 0.000465 4 C 4 1.9255 1.100 -0.484740 1.233492 -0.034869 5 C 5 1.9255 1.100 -1.909140 1.216559 -0.035518 6 C 6 1.9255 1.100 -2.606697 -0.024977 -0.000833 7 H 7 1.4430 1.100 -3.696620 -0.037933 -0.001330 8 H 8 1.4430 1.100 -2.465305 2.153602 -0.062555 9 H 9 1.4430 1.100 0.049017 2.183491 -0.061409 10 C 10 1.9255 1.100 1.781993 0.027195 0.001166 11 C 11 1.9255 1.100 2.422964 1.166557 0.068178 12 H 12 1.4430 1.100 3.512887 1.179514 0.068675 13 H 13 1.4430 1.100 1.866776 2.102343 0.123482 14 O 14 1.7500 1.100 2.547389 -1.260585 -0.074941 15 H 15 1.4430 1.100 0.100710 -2.169689 0.062186 16 H 16 1.4430 1.100 -2.413612 -2.199579 0.061041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.57D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1385 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1367 159. Error on total polarization charges = 0.00856 SCF Done: E(RB3LYP) = -384.331073214 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0110 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.00428 -10.18440 -10.18318 -10.18250 -10.18206 Alpha occ. eigenvalues -- -10.17956 -10.17931 -10.17482 -10.11271 -0.83202 Alpha occ. eigenvalues -- -0.80769 -0.73020 -0.72027 -0.67453 -0.58562 Alpha occ. eigenvalues -- -0.57839 -0.50661 -0.47668 -0.42878 -0.42261 Alpha occ. eigenvalues -- -0.41089 -0.39698 -0.35693 -0.34828 -0.33392 Alpha occ. eigenvalues -- -0.32085 -0.27929 -0.26716 -0.23449 -0.21085 Alpha occ. eigenvalues -- -0.14834 -0.13504 Alpha virt. eigenvalues -- -0.00170 0.00772 0.10678 0.10913 0.14340 Alpha virt. eigenvalues -- 0.16436 0.17485 0.18534 0.19070 0.19980 Alpha virt. eigenvalues -- 0.24016 0.26314 0.29742 0.30585 0.32381 Alpha virt. eigenvalues -- 0.35381 0.37740 0.43495 0.49376 0.53118 Alpha virt. eigenvalues -- 0.53931 0.55483 0.57083 0.57635 0.60022 Alpha virt. eigenvalues -- 0.60711 0.60923 0.61323 0.62640 0.63584 Alpha virt. eigenvalues -- 0.63839 0.66726 0.67009 0.69849 0.73888 Alpha virt. eigenvalues -- 0.75419 0.79394 0.83379 0.84746 0.85308 Alpha virt. eigenvalues -- 0.86955 0.88930 0.92098 0.92324 0.94449 Alpha virt. eigenvalues -- 0.96322 0.99677 1.00636 1.04077 1.07797 Alpha virt. eigenvalues -- 1.08191 1.09339 1.13463 1.16441 1.19972 Alpha virt. eigenvalues -- 1.21354 1.25693 1.27295 1.31580 1.37447 Alpha virt. eigenvalues -- 1.39770 1.45274 1.45668 1.46199 1.48222 Alpha virt. eigenvalues -- 1.50218 1.50824 1.52619 1.70604 1.72078 Alpha virt. eigenvalues -- 1.77843 1.79139 1.80815 1.87623 1.88402 Alpha virt. eigenvalues -- 1.89679 1.93689 1.95882 1.97558 1.99037 Alpha virt. eigenvalues -- 2.03395 2.03445 2.11964 2.13908 2.14171 Alpha virt. eigenvalues -- 2.14412 2.14701 2.24428 2.25959 2.28442 Alpha virt. eigenvalues -- 2.29358 2.33915 2.41876 2.46061 2.52412 Alpha virt. eigenvalues -- 2.56671 2.58744 2.62672 2.63516 2.66695 Alpha virt. eigenvalues -- 2.72141 2.73456 2.75270 2.87595 2.92827 Alpha virt. eigenvalues -- 3.02111 3.15389 3.35883 3.94614 4.06880 Alpha virt. eigenvalues -- 4.12153 4.12614 4.21971 4.30197 4.34068 Alpha virt. eigenvalues -- 4.49837 4.71667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995809 0.432299 -0.023997 -0.031918 -0.030302 0.528591 2 C 0.432299 5.177556 0.458491 -0.085699 -0.035759 -0.033767 3 C -0.023997 0.458491 5.038966 0.480835 -0.018895 -0.032254 4 C -0.031918 -0.085699 0.480835 5.091823 0.506054 -0.039796 5 C -0.030302 -0.035759 -0.018895 0.506054 4.927874 0.534006 6 C 0.528591 -0.033767 -0.032254 -0.039796 0.534006 4.915576 7 H -0.042107 0.003895 0.000418 0.004288 -0.041929 0.360161 8 H 0.004172 0.000589 0.003071 -0.038987 0.357708 -0.042184 9 H 0.000213 0.006014 -0.036276 0.348978 -0.044911 0.003943 10 C 0.006761 -0.035177 0.261954 -0.021407 0.003270 0.000177 11 C -0.000332 0.012295 -0.069814 -0.023756 0.000248 0.000018 12 H 0.000001 -0.000187 0.008410 -0.000056 -0.000006 0.000000 13 H 0.000004 -0.001371 -0.018524 0.006936 0.000922 -0.000014 14 O 0.000784 0.001610 -0.066335 0.002625 -0.000023 -0.000006 15 H -0.040642 0.334161 -0.057928 0.005849 0.000051 0.004470 16 H 0.358399 -0.038825 0.003330 0.000572 0.004213 -0.042829 7 8 9 10 11 12 1 C -0.042107 0.004172 0.000213 0.006761 -0.000332 0.000001 2 C 0.003895 0.000589 0.006014 -0.035177 0.012295 -0.000187 3 C 0.000418 0.003071 -0.036276 0.261954 -0.069814 0.008410 4 C 0.004288 -0.038987 0.348978 -0.021407 -0.023756 -0.000056 5 C -0.041929 0.357708 -0.044911 0.003270 0.000248 -0.000006 6 C 0.360161 -0.042184 0.003943 0.000177 0.000018 0.000000 7 H 0.591679 -0.004651 -0.000146 0.000005 -0.000000 -0.000000 8 H -0.004651 0.589426 -0.004067 -0.000104 0.000014 -0.000000 9 H -0.000146 -0.004067 0.588387 -0.010987 0.004932 -0.000181 10 C 0.000005 -0.000104 -0.010987 4.584524 0.511082 -0.015427 11 C -0.000000 0.000014 0.004932 0.511082 5.532945 0.327253 12 H -0.000000 -0.000000 -0.000181 -0.015427 0.327253 0.638694 13 H -0.000000 0.000004 0.003628 -0.000948 0.297032 -0.044403 14 O 0.000000 0.000000 -0.000008 0.386895 -0.088008 0.002707 15 H -0.000139 0.000014 -0.000108 -0.003027 0.000912 -0.000025 16 H -0.004615 -0.000150 0.000013 -0.000098 0.000002 -0.000000 13 14 15 16 1 C 0.000004 0.000784 -0.040642 0.358399 2 C -0.001371 0.001610 0.334161 -0.038825 3 C -0.018524 -0.066335 -0.057928 0.003330 4 C 0.006936 0.002625 0.005849 0.000572 5 C 0.000922 -0.000023 0.000051 0.004213 6 C -0.000014 -0.000006 0.004470 -0.042829 7 H -0.000000 0.000000 -0.000139 -0.004615 8 H 0.000004 0.000000 0.000014 -0.000150 9 H 0.003628 -0.000008 -0.000108 0.000013 10 C -0.000948 0.386895 -0.003027 -0.000098 11 C 0.297032 -0.088008 0.000912 0.000002 12 H -0.044403 0.002707 -0.000025 -0.000000 13 H 0.663078 0.004358 -0.000082 0.000000 14 O 0.004358 8.587617 0.025542 -0.000000 15 H -0.000082 0.025542 0.610736 -0.004443 16 H 0.000000 -0.000000 -0.004443 0.590206 Mulliken charges: 1 1 C -0.157735 2 C -0.196125 3 C 0.068548 4 C -0.206343 5 C -0.162521 6 C -0.156093 7 H 0.133140 8 H 0.135144 9 H 0.140574 10 C 0.332506 11 C -0.504822 12 H 0.083220 13 H 0.089379 14 O -0.857758 15 H 0.124660 16 H 0.134226 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023510 2 C -0.071465 3 C 0.068548 4 C -0.065769 5 C -0.027376 6 C -0.022953 10 C 0.332506 11 C -0.332222 14 O -0.857758 Electronic spatial extent (au): = 1277.6014 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8108 Y= 3.6318 Z= 0.2033 Tot= 11.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.7345 YY= -57.8482 ZZ= -58.5328 XY= 9.1902 XZ= 0.5299 YZ= -0.5747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0293 YY= 7.8569 ZZ= 7.1724 XY= 9.1902 XZ= 0.5299 YZ= -0.5747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.4527 YYY= 3.4435 ZZZ= -0.4626 XYY= -24.0416 XXY= 22.6213 XXZ= 1.2751 XZZ= 1.1379 YZZ= -2.4741 YYZ= 0.4585 XYZ= -0.7329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1359.5786 YYYY= -444.0106 ZZZZ= -60.8476 XXXY= 53.6900 XXXZ= 3.1544 YYYX= 5.0662 YYYZ= -1.5573 ZZZX= -1.1448 ZZZY= -0.0751 XXYY= -318.3608 XXZZ= -235.2505 YYZZ= -93.8820 XXYZ= -3.1531 YYXZ= 0.9516 ZZXY= -6.2255 N-N= 3.804168026249D+02 E-N=-1.665929913593D+03 KE= 3.801679671469D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.020686604 0.000137575 0.011830580 2 6 0.016045209 -0.000228471 -0.017613650 3 6 -0.006117517 -0.000447295 0.013369991 4 6 -0.017712526 0.000006345 -0.023772819 5 6 -0.018174058 0.000157113 0.013659919 6 6 -0.001537426 -0.000011570 0.018585746 7 1 0.000131145 -0.000061711 0.002140411 8 1 -0.001788345 -0.000049193 0.000916454 9 1 -0.003484864 -0.000709728 -0.005410479 10 6 -0.136616921 -0.011922144 0.019313263 11 6 0.051043095 0.004605446 0.022435225 12 1 0.003378671 0.000167668 -0.003132902 13 1 0.001985502 0.000951037 0.010947761 14 8 0.084467970 0.007848224 -0.066450247 15 1 0.005892122 -0.000482886 0.002323720 16 1 0.001801342 0.000039590 0.000857029 ------------------------------------------------------------------- Cartesian Forces: Max 0.136616921 RMS 0.027860448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106685443 RMS 0.017429174 Search for a local minimum. Step number 1 out of a maximum of 82 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 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 RFO step: Lambda=-5.37144422D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.09115033 RMS(Int)= 0.00605014 Iteration 2 RMS(Cart)= 0.00694529 RMS(Int)= 0.00004805 Iteration 3 RMS(Cart)= 0.00004083 RMS(Int)= 0.00004079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02360 0.00000 -0.04026 -0.04024 2.65167 R2 2.69191 -0.02569 0.00000 -0.04389 -0.04389 2.64802 R3 2.05980 -0.00199 0.00000 -0.00397 -0.00397 2.05584 R4 2.69191 -0.02241 0.00000 -0.03795 -0.03794 2.65398 R5 2.05980 -0.00394 0.00000 -0.00786 -0.00786 2.05194 R6 2.69191 -0.01422 0.00000 -0.02387 -0.02387 2.66805 R7 2.91018 -0.01688 0.00000 -0.03989 -0.03989 2.87029 R8 2.69191 -0.02438 0.00000 -0.04122 -0.04124 2.65068 R9 2.05980 -0.00572 0.00000 -0.01140 -0.01140 2.04840 R10 2.69191 -0.02392 0.00000 -0.04071 -0.04073 2.65119 R11 2.05980 -0.00200 0.00000 -0.00399 -0.00399 2.05581 R12 2.05980 -0.00214 0.00000 -0.00426 -0.00426 2.05554 R13 2.47365 0.06420 0.00000 0.07332 0.07332 2.54697 R14 2.83459 -0.10669 0.00000 -0.22631 -0.22631 2.60828 R15 2.05980 -0.00313 0.00000 -0.00624 -0.00624 2.05356 R16 2.05980 -0.00370 0.00000 -0.00737 -0.00737 2.05243 A1 2.09440 0.00117 0.00000 0.00212 0.00214 2.09654 A2 2.09440 -0.00041 0.00000 -0.00042 -0.00043 2.09397 A3 2.09440 -0.00076 0.00000 -0.00171 -0.00172 2.09268 A4 2.09440 0.00599 0.00000 0.01689 0.01693 2.11132 A5 2.09440 0.00211 0.00000 0.01066 0.01065 2.10504 A6 2.09440 -0.00809 0.00000 -0.02756 -0.02757 2.06682 A7 2.09440 -0.00993 0.00000 -0.02601 -0.02599 2.06840 A8 2.09440 -0.01499 0.00000 -0.03962 -0.03963 2.05476 A9 2.09440 0.02493 0.00000 0.06563 0.06562 2.16002 A10 2.09440 0.00344 0.00000 0.01043 0.01041 2.10480 A11 2.09440 0.00130 0.00000 0.00612 0.00613 2.10053 A12 2.09440 -0.00475 0.00000 -0.01655 -0.01654 2.07785 A13 2.09440 0.00192 0.00000 0.00529 0.00526 2.09965 A14 2.09440 -0.00086 0.00000 -0.00229 -0.00227 2.09213 A15 2.09440 -0.00106 0.00000 -0.00301 -0.00299 2.09141 A16 2.09440 -0.00259 0.00000 -0.00873 -0.00875 2.08565 A17 2.09440 0.00144 0.00000 0.00491 0.00491 2.09931 A18 2.09440 0.00115 0.00000 0.00382 0.00383 2.09823 A19 2.09440 0.02061 0.00000 0.05435 0.05434 2.14874 A20 2.09440 -0.03177 0.00000 -0.08375 -0.08376 2.01064 A21 2.09440 0.01115 0.00000 0.02940 0.02940 2.12379 A22 2.09440 -0.00259 0.00000 -0.00971 -0.00972 2.08468 A23 2.09440 0.01212 0.00000 0.04543 0.04542 2.13982 A24 2.09440 -0.00953 0.00000 -0.03571 -0.03572 2.05868 D1 0.00000 0.00020 0.00000 0.00233 0.00234 0.00234 D2 3.14159 0.00019 0.00000 0.00219 0.00218 -3.13942 D3 3.14159 0.00013 0.00000 0.00151 0.00153 -3.14007 D4 -0.00000 0.00012 0.00000 0.00137 0.00136 0.00136 D5 -0.00000 0.00004 0.00000 0.00050 0.00052 0.00052 D6 3.14159 -0.00010 0.00000 -0.00115 -0.00114 3.14045 D7 3.14159 0.00012 0.00000 0.00132 0.00134 -3.14026 D8 -0.00000 -0.00003 0.00000 -0.00033 -0.00032 -0.00032 D9 -0.00000 -0.00037 0.00000 -0.00421 -0.00418 -0.00418 D10 3.14159 -0.00013 0.00000 -0.00131 -0.00140 3.14019 D11 3.14159 -0.00036 0.00000 -0.00407 -0.00402 3.13757 D12 0.00000 -0.00011 0.00000 -0.00117 -0.00124 -0.00124 D13 0.00000 0.00028 0.00000 0.00326 0.00324 0.00324 D14 3.14159 0.00054 0.00000 0.00614 0.00615 -3.13544 D15 3.14159 0.00004 0.00000 0.00035 0.00028 -3.14131 D16 -0.00000 0.00030 0.00000 0.00323 0.00319 0.00319 D17 -3.05433 0.00057 0.00000 0.00753 0.00741 -3.04692 D18 0.08727 -0.00001 0.00000 0.00098 0.00107 0.08833 D19 0.08727 0.00081 0.00000 0.01044 0.01035 0.09762 D20 -3.05433 0.00023 0.00000 0.00388 0.00401 -3.05032 D21 -0.00000 -0.00003 0.00000 -0.00043 -0.00046 -0.00046 D22 3.14159 0.00005 0.00000 0.00058 0.00057 -3.14103 D23 3.14159 -0.00029 0.00000 -0.00331 -0.00334 3.13826 D24 -0.00000 -0.00020 0.00000 -0.00230 -0.00231 -0.00231 D25 -0.00000 -0.00013 0.00000 -0.00145 -0.00144 -0.00144 D26 3.14159 0.00002 0.00000 0.00020 0.00022 -3.14138 D27 3.14159 -0.00022 0.00000 -0.00246 -0.00247 3.13912 D28 0.00000 -0.00007 0.00000 -0.00081 -0.00081 -0.00081 D29 3.14159 -0.00015 0.00000 -0.00196 -0.00205 3.13954 D30 -0.00000 0.00036 0.00000 0.00274 0.00265 0.00265 D31 0.00000 0.00043 0.00000 0.00460 0.00469 0.00469 D32 3.14159 0.00094 0.00000 0.00930 0.00939 -3.13220 Item Value Threshold Converged? Maximum Force 0.106685 0.000450 NO RMS Force 0.017429 0.000300 NO Maximum Displacement 0.437185 0.001800 NO RMS Displacement 0.091631 0.001200 NO Predicted change in Energy=-2.822001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013368 0.001265 0.033786 2 6 0 0.054880 -0.000602 1.436376 3 6 0 1.279941 -0.001187 2.123134 4 6 0 2.474459 -0.005039 1.370481 5 6 0 2.434850 -0.004293 -0.031637 6 6 0 1.204065 -0.000258 -0.704999 7 1 0 1.174899 0.000114 -1.792351 8 1 0 3.362536 -0.007826 -0.599865 9 1 0 3.436505 -0.011343 1.869892 10 6 0 1.238980 -0.001350 3.641475 11 6 0 2.342604 0.104827 4.407828 12 1 0 2.243946 0.100098 5.490030 13 1 0 3.339667 0.200469 3.987910 14 8 0 -0.020460 -0.111070 4.195402 15 1 0 -0.862887 -0.001477 2.016682 16 1 0 -0.944680 0.003132 -0.481644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403205 0.000000 3 C 2.443274 1.404426 0.000000 4 C 2.800671 2.420480 1.411869 0.000000 5 C 2.422372 2.796307 2.444763 1.402678 0.000000 6 C 1.401273 2.430249 2.829151 2.433422 1.402948 7 H 2.164239 3.417473 3.916894 3.419414 2.165089 8 H 3.408595 3.884188 3.428115 2.161239 1.087886 9 H 3.884496 3.409316 2.171406 1.083967 2.149227 10 C 3.810190 2.502909 1.518894 2.585312 3.862884 11 C 4.956643 3.751576 2.521967 3.042192 4.441765 12 H 5.895408 4.608064 3.503648 4.127332 5.525953 13 H 5.170980 4.164202 2.785772 2.764372 4.125213 14 O 4.163269 2.762264 2.448961 3.770416 4.889561 15 H 2.167881 1.085842 2.145471 3.399333 3.882099 16 H 1.087901 2.162854 3.425467 3.888566 3.409368 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 H 2.161043 2.491554 0.000000 9 H 3.407928 4.304302 2.470867 0.000000 10 C 4.346614 5.434204 4.743259 2.822716 0.000000 11 C 5.239114 6.310050 5.111746 2.766087 1.347797 12 H 6.282500 7.361109 6.192715 3.813137 2.106514 13 H 5.159891 6.175580 4.592558 2.130785 2.138606 14 O 5.052293 6.106916 5.869404 4.167559 1.380240 15 H 3.417578 4.319873 4.969966 4.301909 2.656652 16 H 2.160326 2.492103 4.308852 4.972395 4.665673 11 12 13 14 15 11 C 0.000000 12 H 1.086699 0.000000 13 H 1.086101 1.862000 0.000000 14 O 2.382395 2.616904 3.380912 0.000000 15 H 4.000506 4.661209 4.646287 2.338485 0.000000 16 H 5.892666 6.770349 6.194472 4.768855 2.499669 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843796 -1.207828 0.038946 2 6 0 -0.440939 -1.176990 0.033847 3 6 0 0.255006 0.042346 -0.002087 4 6 0 -0.488653 1.241943 -0.038307 5 6 0 -1.891026 1.212973 -0.034382 6 6 0 -2.573612 -0.012090 0.005141 7 1 0 -3.661151 -0.033012 0.007933 8 1 0 -2.452271 2.144465 -0.063076 9 1 0 0.017963 2.199632 -0.072309 10 6 0 1.772994 -0.010082 -0.003341 11 6 0 2.547798 1.090257 0.070732 12 1 0 3.629218 0.983326 0.067173 13 1 0 2.135548 2.092755 0.139010 14 8 0 2.317252 -1.276254 -0.078536 15 1 0 0.132450 -2.098783 0.057839 16 1 0 -2.366409 -2.161524 0.068424 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7530368 1.2201552 0.9216783 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.4393360816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.843796 -1.207828 0.038946 2 C 2 1.9255 1.100 -0.440939 -1.176990 0.033847 3 C 3 1.9255 1.100 0.255006 0.042346 -0.002087 4 C 4 1.9255 1.100 -0.488653 1.241943 -0.038307 5 C 5 1.9255 1.100 -1.891026 1.212973 -0.034382 6 C 6 1.9255 1.100 -2.573612 -0.012090 0.005141 7 H 7 1.4430 1.100 -3.661151 -0.033012 0.007933 8 H 8 1.4430 1.100 -2.452271 2.144465 -0.063076 9 H 9 1.4430 1.100 0.017963 2.199632 -0.072309 10 C 10 1.9255 1.100 1.772994 -0.010082 -0.003341 11 C 11 1.9255 1.100 2.547798 1.090257 0.070732 12 H 12 1.4430 1.100 3.629218 0.983326 0.067173 13 H 13 1.4430 1.100 2.135548 2.092755 0.139010 14 O 14 1.7500 1.100 2.317252 -1.276254 -0.078536 15 H 15 1.4430 1.100 0.132450 -2.098783 0.057839 16 H 16 1.4430 1.100 -2.366409 -2.161524 0.068424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.80D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000133 -0.001087 0.010872 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1375 152. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1226 403. Error on total polarization charges = 0.00873 SCF Done: E(RB3LYP) = -384.362479135 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005166775 0.000040506 0.003970735 2 6 0.000311839 0.000053801 -0.009873001 3 6 0.004315963 0.000266128 0.007857602 4 6 -0.007398186 0.000285671 -0.006968594 5 6 -0.003059472 0.000050977 0.004116032 6 6 -0.000386907 -0.000062856 0.002531567 7 1 0.000214330 -0.000024289 0.000193489 8 1 0.000108618 -0.000042385 0.000228688 9 1 0.000980750 -0.000195278 0.001182327 10 6 -0.085524025 -0.007506052 0.021347544 11 6 0.022798699 0.001906311 0.002799095 12 1 0.001000981 -0.000018386 -0.000164385 13 1 0.001871496 0.000337086 0.001787017 14 8 0.056886800 0.005119328 -0.031274841 15 1 0.002829475 -0.000248039 0.002175815 16 1 -0.000117137 0.000037478 0.000090909 ------------------------------------------------------------------- Cartesian Forces: Max 0.085524025 RMS 0.016443105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064864647 RMS 0.008589017 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.14D-02 DEPred=-2.82D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0218D-01 Trust test= 1.11D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01281 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01859 0.03293 0.03293 0.15677 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16173 Eigenvalues --- 0.18651 0.22003 0.22007 0.23580 0.25000 Eigenvalues --- 0.25618 0.28491 0.31425 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35204 Eigenvalues --- 0.38281 0.38638 0.41768 0.41790 0.41790 Eigenvalues --- 0.47028 0.64982 RFO step: Lambda=-1.17953858D-02 EMin= 2.37010829D-03 Quartic linear search produced a step of 0.52888. Iteration 1 RMS(Cart)= 0.05946764 RMS(Int)= 0.00951813 Iteration 2 RMS(Cart)= 0.00939803 RMS(Int)= 0.00005893 Iteration 3 RMS(Cart)= 0.00001537 RMS(Int)= 0.00005607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65167 -0.00542 -0.02128 0.00279 -0.01849 2.63318 R2 2.64802 -0.00416 -0.02321 0.00925 -0.01397 2.63405 R3 2.05584 0.00006 -0.00210 0.00254 0.00045 2.05628 R4 2.65398 -0.00248 -0.02006 0.01176 -0.00829 2.64569 R5 2.05194 -0.00123 -0.00416 -0.00064 -0.00480 2.04715 R6 2.66805 -0.00460 -0.01262 -0.00354 -0.01616 2.65189 R7 2.87029 -0.00542 -0.02109 -0.00270 -0.02379 2.84650 R8 2.65068 -0.00576 -0.02181 0.00177 -0.02004 2.63064 R9 2.04840 0.00142 -0.00603 0.01258 0.00655 2.05495 R10 2.65119 -0.00408 -0.02154 0.00761 -0.01394 2.63725 R11 2.05581 -0.00003 -0.00211 0.00220 0.00009 2.05590 R12 2.05554 -0.00020 -0.00226 0.00163 -0.00063 2.05491 R13 2.54697 0.02370 0.03877 0.01988 0.05865 2.60562 R14 2.60828 -0.06486 -0.11969 -0.15885 -0.27854 2.32973 R15 2.05356 -0.00025 -0.00330 0.00254 -0.00076 2.05281 R16 2.05243 0.00105 -0.00390 0.00871 0.00481 2.05725 A1 2.09654 0.00047 0.00113 0.00207 0.00320 2.09973 A2 2.09397 -0.00037 -0.00023 -0.00277 -0.00300 2.09097 A3 2.09268 -0.00010 -0.00091 0.00070 -0.00020 2.09248 A4 2.11132 0.00139 0.00895 -0.00279 0.00617 2.11749 A5 2.10504 0.00274 0.00563 0.01589 0.02151 2.12655 A6 2.06682 -0.00413 -0.01458 -0.01309 -0.02769 2.03914 A7 2.06840 -0.00305 -0.01375 -0.00095 -0.01469 2.05371 A8 2.05476 0.00213 -0.02096 0.03902 0.01804 2.07281 A9 2.16002 0.00092 0.03471 -0.03805 -0.00336 2.15666 A10 2.10480 0.00221 0.00550 0.00620 0.01170 2.11650 A11 2.10053 -0.00172 0.00324 -0.01795 -0.01471 2.08582 A12 2.07785 -0.00049 -0.00875 0.01176 0.00301 2.08086 A13 2.09965 0.00023 0.00278 -0.00270 0.00006 2.09971 A14 2.09213 -0.00038 -0.00120 -0.00126 -0.00245 2.08967 A15 2.09141 0.00015 -0.00158 0.00396 0.00239 2.09380 A16 2.08565 -0.00125 -0.00463 -0.00179 -0.00644 2.07921 A17 2.09931 0.00084 0.00260 0.00238 0.00499 2.10430 A18 2.09823 0.00041 0.00203 -0.00059 0.00145 2.09968 A19 2.14874 -0.01178 0.02874 -0.10446 -0.07576 2.07297 A20 2.01064 -0.00158 -0.04430 0.04660 0.00226 2.01290 A21 2.12379 0.01336 0.01555 0.05797 0.07347 2.19726 A22 2.08468 -0.00030 -0.00514 0.00545 0.00030 2.08498 A23 2.13982 0.00259 0.02402 -0.01483 0.00918 2.14900 A24 2.05868 -0.00229 -0.01889 0.00942 -0.00948 2.04920 D1 0.00234 0.00004 0.00124 -0.00553 -0.00433 -0.00199 D2 -3.13942 0.00013 0.00115 -0.00017 0.00100 -3.13842 D3 -3.14007 -0.00000 0.00081 -0.00515 -0.00437 3.13875 D4 0.00136 0.00009 0.00072 0.00021 0.00097 0.00233 D5 0.00052 -0.00001 0.00028 -0.00233 -0.00204 -0.00152 D6 3.14045 -0.00004 -0.00060 0.00144 0.00086 3.14131 D7 -3.14026 0.00004 0.00071 -0.00271 -0.00200 3.14092 D8 -0.00032 0.00000 -0.00017 0.00105 0.00089 0.00057 D9 -0.00418 -0.00004 -0.00221 0.01137 0.00914 0.00496 D10 3.14019 -0.00001 -0.00074 0.00366 0.00283 -3.14016 D11 3.13757 -0.00013 -0.00213 0.00612 0.00406 -3.14155 D12 -0.00124 -0.00010 -0.00066 -0.00159 -0.00225 -0.00349 D13 0.00324 0.00002 0.00171 -0.00954 -0.00781 -0.00457 D14 -3.13544 0.00011 0.00325 -0.01407 -0.01075 3.13699 D15 -3.14131 -0.00002 0.00015 -0.00120 -0.00113 3.14074 D16 0.00319 0.00007 0.00169 -0.00573 -0.00408 -0.00089 D17 -3.04692 -0.00018 0.00392 -0.05549 -0.05139 -3.09831 D18 0.08833 -0.00013 0.00056 -0.03523 -0.03481 0.05352 D19 0.09762 -0.00013 0.00547 -0.06370 -0.05808 0.03953 D20 -3.05032 -0.00008 0.00212 -0.04345 -0.04150 -3.09182 D21 -0.00046 0.00000 -0.00025 0.00192 0.00167 0.00120 D22 -3.14103 0.00004 0.00030 0.00053 0.00084 -3.14019 D23 3.13826 -0.00009 -0.00176 0.00634 0.00458 -3.14035 D24 -0.00231 -0.00005 -0.00122 0.00495 0.00375 0.00144 D25 -0.00144 -0.00001 -0.00076 0.00409 0.00335 0.00190 D26 -3.14138 0.00002 0.00011 0.00032 0.00046 -3.14092 D27 3.13912 -0.00005 -0.00131 0.00548 0.00418 -3.13989 D28 -0.00081 -0.00002 -0.00043 0.00171 0.00129 0.00047 D29 3.13954 0.00009 -0.00109 0.01122 0.01028 -3.13336 D30 0.00265 0.00013 0.00140 0.00208 0.00362 0.00627 D31 0.00469 0.00011 0.00248 -0.01022 -0.00788 -0.00319 D32 -3.13220 0.00014 0.00497 -0.01937 -0.01454 3.13645 Item Value Threshold Converged? Maximum Force 0.064865 0.000450 NO RMS Force 0.008589 0.000300 NO Maximum Displacement 0.208035 0.001800 NO RMS Displacement 0.062555 0.001200 NO Predicted change in Energy=-1.337722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020087 -0.012495 0.032802 2 6 0 0.031846 -0.003227 1.426140 3 6 0 1.233904 0.008668 2.143789 4 6 0 2.430476 0.017115 1.410683 5 6 0 2.425033 0.008372 0.018647 6 6 0 1.217468 -0.007680 -0.680748 7 1 0 1.213257 -0.015140 -1.768126 8 1 0 3.367610 0.013914 -0.524601 9 1 0 3.381504 0.030788 1.937812 10 6 0 1.179333 0.016392 3.649085 11 6 0 2.361586 0.080394 4.355742 12 1 0 2.335656 0.078844 5.441729 13 1 0 3.338377 0.131625 3.877823 14 8 0 0.048663 -0.048161 4.136236 15 1 0 -0.883511 -0.009607 2.005473 16 1 0 -0.928618 -0.024342 -0.499985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393419 0.000000 3 C 2.435172 1.400037 0.000000 4 C 2.776582 2.398766 1.403318 0.000000 5 C 2.405078 2.776422 2.436190 1.392075 0.000000 6 C 1.393879 2.417581 2.824632 2.417869 1.395573 7 H 2.160325 3.405761 3.912042 3.404040 2.159053 8 H 3.393715 3.864325 3.416582 2.150245 1.087934 9 H 3.863943 3.388683 2.157569 1.087431 2.144419 10 C 3.797655 2.501718 1.506304 2.564332 3.838217 11 C 4.917221 3.743962 2.483858 2.946544 4.338158 12 H 5.884445 4.630252 3.477815 4.032634 5.424277 13 H 5.080945 4.118505 2.729616 2.631382 3.967698 14 O 4.103688 2.710520 2.319023 3.620212 4.754458 15 H 2.169776 1.083303 2.122006 3.367046 3.859309 16 H 1.088138 2.152416 3.415718 3.864697 3.393674 6 7 8 9 10 6 C 0.000000 7 H 1.087411 0.000000 8 H 2.155913 2.487656 0.000000 9 H 3.397262 4.293877 2.462510 0.000000 10 C 4.330068 5.417408 4.712559 2.788946 0.000000 11 C 5.165559 6.231336 4.983398 2.624706 1.378834 12 H 6.224353 7.297302 6.055266 3.656986 2.134141 13 H 5.029735 6.034435 4.404094 1.943108 2.174183 14 O 4.956922 6.018210 5.722120 3.993386 1.232842 15 H 3.410264 4.317003 4.947106 4.265742 2.637700 16 H 2.153750 2.489155 4.296469 4.952075 4.654020 11 12 13 14 15 11 C 0.000000 12 H 1.086298 0.000000 13 H 1.088648 1.858505 0.000000 14 O 2.326870 2.636434 3.304743 0.000000 15 H 4.007807 4.709429 4.620604 2.326066 0.000000 16 H 5.866387 6.780126 6.115290 4.738163 2.505907 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861753 -1.170989 0.018313 2 6 0 -0.468463 -1.189916 0.019801 3 6 0 0.275564 -0.004115 -0.000260 4 6 0 -0.430926 1.208292 -0.015827 5 6 0 -1.822772 1.233515 -0.016944 6 6 0 -2.548696 0.041708 -0.001009 7 1 0 -3.635928 0.061436 -0.002512 8 1 0 -2.345069 2.187780 -0.030502 9 1 0 0.117108 2.147459 -0.027218 10 6 0 1.779311 -0.091855 0.000631 11 6 0 2.512221 1.075606 0.033185 12 1 0 3.597345 1.025574 0.026393 13 1 0 2.056258 2.063682 0.064151 14 8 0 2.241032 -1.234244 -0.040107 15 1 0 0.090505 -2.117794 0.031691 16 1 0 -2.415382 -2.107666 0.031506 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8525142 1.2586105 0.9489010 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.0673373405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.861753 -1.170989 0.018313 2 C 2 1.9255 1.100 -0.468463 -1.189916 0.019801 3 C 3 1.9255 1.100 0.275564 -0.004115 -0.000260 4 C 4 1.9255 1.100 -0.430926 1.208292 -0.015827 5 C 5 1.9255 1.100 -1.822772 1.233515 -0.016944 6 C 6 1.9255 1.100 -2.548696 0.041708 -0.001009 7 H 7 1.4430 1.100 -3.635928 0.061436 -0.002512 8 H 8 1.4430 1.100 -2.345069 2.187780 -0.030502 9 H 9 1.4430 1.100 0.117108 2.147459 -0.027218 10 C 10 1.9255 1.100 1.779311 -0.091855 0.000631 11 C 11 1.9255 1.100 2.512221 1.075606 0.033185 12 H 12 1.4430 1.100 3.597345 1.025574 0.026393 13 H 13 1.4430 1.100 2.056258 2.063682 0.064151 14 O 14 1.7500 1.100 2.241032 -1.234244 -0.040107 15 H 15 1.4430 1.100 0.090505 -2.117794 0.031691 16 H 16 1.4430 1.100 -2.415382 -2.107666 0.031506 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.48D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.000187 0.000115 0.007361 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1113 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1388 752. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -384.366911175 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0087 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003197866 -0.000012103 -0.001512428 2 6 -0.000214742 -0.000640338 0.001018210 3 6 0.009211331 0.001546971 -0.009223190 4 6 0.002503579 0.000105299 -0.001804962 5 6 0.003591600 0.000016499 -0.000983249 6 6 -0.000779510 0.000065026 -0.003424721 7 1 -0.000204767 -0.000037591 -0.000088387 8 1 0.000205024 -0.000030472 -0.000287516 9 1 -0.000924649 -0.000372624 -0.002236731 10 6 0.045488204 0.000748813 -0.014931870 11 6 0.011790980 0.000964046 -0.001361162 12 1 0.000127103 0.000033354 0.001367933 13 1 -0.001826287 0.000220324 0.003733849 14 8 -0.063950394 -0.002687099 0.030034919 15 1 -0.001579138 0.000015940 -0.000027387 16 1 -0.000240471 0.000063955 -0.000273308 ------------------------------------------------------------------- Cartesian Forces: Max 0.063950394 RMS 0.012652039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070654582 RMS 0.008966475 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.43D-03 DEPred=-1.34D-02 R= 3.31D-01 Trust test= 3.31D-01 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01274 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01934 0.03293 0.03294 0.15905 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16110 Eigenvalues --- 0.21995 0.22005 0.22541 0.24082 0.25093 Eigenvalues --- 0.28317 0.30266 0.34791 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35127 0.38218 Eigenvalues --- 0.38580 0.41731 0.41758 0.41790 0.44422 Eigenvalues --- 0.52451 0.63873 RFO step: Lambda=-4.45774140D-03 EMin= 2.37985288D-03 Quartic linear search produced a step of -0.36287. Iteration 1 RMS(Cart)= 0.10615400 RMS(Int)= 0.02157617 Iteration 2 RMS(Cart)= 0.04663346 RMS(Int)= 0.00103727 Iteration 3 RMS(Cart)= 0.00151182 RMS(Int)= 0.00003420 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003419 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00307 0.00671 -0.00472 0.00199 2.63517 R2 2.63405 0.00211 0.00507 -0.00464 0.00043 2.63448 R3 2.05628 0.00034 -0.00016 0.00053 0.00037 2.05666 R4 2.64569 0.00410 0.00301 0.00087 0.00388 2.64957 R5 2.04715 0.00132 0.00174 -0.00006 0.00168 2.04883 R6 2.65189 0.00622 0.00586 0.00194 0.00781 2.65969 R7 2.84650 0.01912 0.00863 0.02824 0.03688 2.88338 R8 2.63064 0.00351 0.00727 -0.00451 0.00276 2.63340 R9 2.05495 -0.00190 -0.00238 -0.00152 -0.00389 2.05105 R10 2.63725 0.00346 0.00506 -0.00236 0.00269 2.63994 R11 2.05590 0.00032 -0.00003 0.00034 0.00031 2.05621 R12 2.05491 0.00009 0.00023 -0.00037 -0.00014 2.05477 R13 2.60562 0.01064 -0.02128 0.03293 0.01165 2.61726 R14 2.32973 0.07065 0.10108 0.00618 0.10726 2.43699 R15 2.05281 0.00136 0.00028 0.00172 0.00199 2.05480 R16 2.05725 -0.00326 -0.00175 -0.00437 -0.00611 2.05113 A1 2.09973 0.00004 -0.00116 0.00116 -0.00000 2.09973 A2 2.09097 0.00009 0.00109 -0.00082 0.00027 2.09124 A3 2.09248 -0.00013 0.00007 -0.00034 -0.00027 2.09221 A4 2.11749 0.00240 -0.00224 0.01078 0.00855 2.12604 A5 2.12655 -0.00208 -0.00780 0.00707 -0.00074 2.12581 A6 2.03914 -0.00032 0.01005 -0.01789 -0.00785 2.03128 A7 2.05371 -0.00347 0.00533 -0.01747 -0.01214 2.04157 A8 2.07281 -0.00634 -0.00655 -0.01098 -0.01753 2.05528 A9 2.15666 0.00982 0.00122 0.02843 0.02964 2.18630 A10 2.11650 0.00112 -0.00425 0.00971 0.00546 2.12196 A11 2.08582 0.00099 0.00534 -0.00227 0.00307 2.08889 A12 2.08086 -0.00212 -0.00109 -0.00744 -0.00853 2.07233 A13 2.09971 0.00034 -0.00002 0.00135 0.00131 2.10102 A14 2.08967 -0.00001 0.00089 -0.00134 -0.00044 2.08923 A15 2.09380 -0.00033 -0.00087 -0.00001 -0.00087 2.09293 A16 2.07921 -0.00043 0.00234 -0.00558 -0.00325 2.07596 A17 2.10430 -0.00001 -0.00181 0.00298 0.00117 2.10547 A18 2.09968 0.00044 -0.00053 0.00260 0.00207 2.10175 A19 2.07297 -0.00200 0.02749 -0.03410 -0.00659 2.06638 A20 2.01290 0.00369 -0.00082 0.00284 0.00203 2.01493 A21 2.19726 -0.00168 -0.02666 0.03116 0.00452 2.20178 A22 2.08498 -0.00152 -0.00011 -0.00689 -0.00700 2.07798 A23 2.14900 0.00339 -0.00333 0.02381 0.02048 2.16948 A24 2.04920 -0.00187 0.00344 -0.01692 -0.01348 2.03572 D1 -0.00199 0.00011 0.00157 -0.00495 -0.00337 -0.00536 D2 -3.13842 -0.00001 -0.00036 0.00382 0.00347 -3.13495 D3 3.13875 0.00011 0.00158 -0.00567 -0.00409 3.13466 D4 0.00233 -0.00001 -0.00035 0.00310 0.00275 0.00508 D5 -0.00152 0.00003 0.00074 -0.00329 -0.00257 -0.00409 D6 3.14131 -0.00005 -0.00031 -0.00026 -0.00058 3.14073 D7 3.14092 0.00004 0.00073 -0.00257 -0.00185 3.13908 D8 0.00057 -0.00004 -0.00032 0.00046 0.00014 0.00071 D9 0.00496 -0.00021 -0.00332 0.01196 0.00863 0.01358 D10 -3.14016 0.00001 -0.00103 0.00429 0.00337 -3.13679 D11 -3.14155 -0.00010 -0.00147 0.00368 0.00215 -3.13940 D12 -0.00349 0.00012 0.00082 -0.00399 -0.00310 -0.00659 D13 -0.00457 0.00016 0.00283 -0.01116 -0.00832 -0.01288 D14 3.13699 0.00029 0.00390 -0.01170 -0.00780 3.12919 D15 3.14074 -0.00004 0.00041 -0.00300 -0.00251 3.13823 D16 -0.00089 0.00009 0.00148 -0.00354 -0.00199 -0.00289 D17 -3.09831 0.00032 0.01865 -0.29986 -0.28128 2.90359 D18 0.05352 -0.00045 0.01263 -0.29074 -0.27802 -0.22451 D19 0.03953 0.00053 0.02108 -0.30811 -0.28712 -0.24759 D20 -3.09182 -0.00025 0.01506 -0.29900 -0.28386 2.90750 D21 0.00120 -0.00001 -0.00061 0.00335 0.00278 0.00398 D22 -3.14019 0.00001 -0.00030 0.00290 0.00261 -3.13758 D23 -3.14035 -0.00013 -0.00166 0.00389 0.00227 -3.13808 D24 0.00144 -0.00011 -0.00136 0.00344 0.00210 0.00354 D25 0.00190 -0.00009 -0.00121 0.00406 0.00284 0.00475 D26 -3.14092 -0.00001 -0.00017 0.00104 0.00086 -3.14006 D27 -3.13989 -0.00011 -0.00152 0.00451 0.00302 -3.13687 D28 0.00047 -0.00003 -0.00047 0.00149 0.00103 0.00150 D29 -3.13336 -0.00047 -0.00373 0.00730 0.00350 -3.12986 D30 0.00627 -0.00018 -0.00131 0.00500 0.00361 0.00988 D31 -0.00319 0.00043 0.00286 -0.00311 -0.00017 -0.00336 D32 3.13645 0.00072 0.00528 -0.00541 -0.00006 3.13638 Item Value Threshold Converged? Maximum Force 0.070655 0.000450 NO RMS Force 0.008966 0.000300 NO Maximum Displacement 0.705010 0.001800 NO RMS Displacement 0.149483 0.001200 NO Predicted change in Energy=-4.794853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026371 -0.092181 0.035214 2 6 0 0.055315 -0.032888 1.428126 3 6 0 1.259396 0.074033 2.138492 4 6 0 2.444061 0.136278 1.381121 5 6 0 2.424062 0.078449 -0.011069 6 6 0 1.212182 -0.039396 -0.695946 7 1 0 1.195892 -0.086007 -1.782162 8 1 0 3.358746 0.125471 -0.566147 9 1 0 3.400284 0.231168 1.885761 10 6 0 1.183785 0.125451 3.661568 11 6 0 2.350239 -0.057725 4.385478 12 1 0 2.306908 -0.034201 5.471712 13 1 0 3.325630 -0.228348 3.940931 14 8 0 0.007690 0.324915 4.151554 15 1 0 -0.851391 -0.078009 2.020849 16 1 0 -0.926498 -0.181549 -0.482981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394474 0.000000 3 C 2.443717 1.402092 0.000000 4 C 2.776487 2.395189 1.407449 0.000000 5 C 2.404200 2.773921 2.444805 1.393534 0.000000 6 C 1.394105 2.418691 2.837100 2.421280 1.396996 7 H 2.161174 3.407299 3.924433 3.407887 2.161532 8 H 3.393189 3.861976 3.424177 2.151423 1.088098 9 H 3.861653 3.386439 2.161473 1.085370 2.138760 10 C 3.812795 2.507344 1.525818 2.605542 3.876693 11 C 4.932175 3.743424 2.501249 3.012076 4.399275 12 H 5.895738 4.628203 3.495620 4.096439 5.485189 13 H 5.114516 4.128845 2.758541 2.731803 4.065127 14 O 4.137460 2.747244 2.383722 3.694155 4.819442 15 H 2.171039 1.084192 2.119523 3.363803 3.857688 16 H 1.088335 2.153692 3.422802 3.864784 3.393604 6 7 8 9 10 6 C 0.000000 7 H 1.087337 0.000000 8 H 2.156796 2.490251 0.000000 9 H 3.395027 4.291107 2.454537 0.000000 10 C 4.360723 5.447849 4.754370 2.842101 0.000000 11 C 5.207340 6.274799 5.056604 2.726654 1.384997 12 H 6.264062 7.338647 6.130873 3.758316 2.136240 13 H 5.099314 6.108179 4.521067 2.107238 2.188771 14 O 5.008172 6.065449 5.790169 4.080723 1.289601 15 H 3.411861 4.319065 4.945625 4.265042 2.622078 16 H 2.153953 2.490289 4.297033 4.949982 4.660990 11 12 13 14 15 11 C 0.000000 12 H 1.087353 0.000000 13 H 1.085413 1.848994 0.000000 14 O 2.385093 2.675479 3.370339 0.000000 15 H 3.980241 4.678166 4.599655 2.332440 0.000000 16 H 5.869773 6.777537 6.136268 4.754801 2.507095 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849389 -1.183845 -0.098011 2 6 0 -0.455080 -1.170964 -0.080874 3 6 0 0.271951 0.024428 0.010375 4 6 0 -0.469560 1.217234 0.101414 5 6 0 -1.863000 1.213282 0.085763 6 6 0 -2.564977 0.009861 -0.017216 7 1 0 -3.652222 0.006099 -0.030922 8 1 0 -2.405652 2.153921 0.154215 9 1 0 0.048648 2.167177 0.185658 10 6 0 1.794919 -0.068669 0.015174 11 6 0 2.526270 1.090477 -0.184134 12 1 0 3.612150 1.034745 -0.193799 13 1 0 2.087966 2.071718 -0.336377 14 8 0 2.277211 -1.251263 0.193876 15 1 0 0.125573 -2.084063 -0.148431 16 1 0 -2.380940 -2.130310 -0.176308 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7929259 1.2319136 0.9356706 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8973736498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.849389 -1.183845 -0.098011 2 C 2 1.9255 1.100 -0.455080 -1.170964 -0.080874 3 C 3 1.9255 1.100 0.271951 0.024428 0.010375 4 C 4 1.9255 1.100 -0.469560 1.217234 0.101414 5 C 5 1.9255 1.100 -1.863000 1.213282 0.085763 6 C 6 1.9255 1.100 -2.564977 0.009861 -0.017216 7 H 7 1.4430 1.100 -3.652222 0.006099 -0.030922 8 H 8 1.4430 1.100 -2.405652 2.153921 0.154215 9 H 9 1.4430 1.100 0.048648 2.167177 0.185658 10 C 10 1.9255 1.100 1.794919 -0.068669 0.015174 11 C 11 1.9255 1.100 2.526270 1.090477 -0.184134 12 H 12 1.4430 1.100 3.612150 1.034745 -0.193799 13 H 13 1.4430 1.100 2.087966 2.071718 -0.336377 14 O 14 1.7500 1.100 2.277211 -1.251263 0.193876 15 H 15 1.4430 1.100 0.125573 -2.084063 -0.148431 16 H 16 1.4430 1.100 -2.380940 -2.130310 -0.176308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.57D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000229 0.000112 -0.004597 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1308 195. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1356 680. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -384.370925898 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002871820 -0.000512585 -0.000295299 2 6 -0.000891036 -0.000607516 0.001273862 3 6 0.002650229 -0.000061655 -0.001479786 4 6 0.001006139 -0.000806701 0.002848150 5 6 0.001339674 -0.000128194 -0.001137894 6 6 0.000533309 0.000287762 -0.001853401 7 1 -0.000083653 0.000126349 -0.000053438 8 1 0.000109730 0.000202653 0.000120117 9 1 0.000699012 0.000733473 0.000553665 10 6 -0.001719395 0.001137148 0.002968684 11 6 -0.003202738 0.001074979 -0.001695484 12 1 0.000118115 0.000200657 0.000985996 13 1 -0.001003983 -0.000717461 -0.001169879 14 8 0.004933679 -0.001725298 -0.000599988 15 1 -0.001470127 0.000912352 -0.000457103 16 1 -0.000147134 -0.000115962 -0.000008202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004933679 RMS 0.001449812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004993607 RMS 0.001223645 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.01D-03 DEPred=-4.79D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 8.4853D-01 1.7371D+00 Trust test= 8.37D-01 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.01267 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01936 0.03292 0.03296 0.15908 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16126 Eigenvalues --- 0.21976 0.21999 0.22262 0.24004 0.25061 Eigenvalues --- 0.28235 0.30715 0.34781 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.35162 0.38199 Eigenvalues --- 0.38606 0.41739 0.41758 0.41790 0.46246 Eigenvalues --- 0.56131 0.76407 RFO step: Lambda=-3.22541377D-04 EMin= 2.07534026D-03 Quartic linear search produced a step of -0.08905. Iteration 1 RMS(Cart)= 0.04263877 RMS(Int)= 0.00092018 Iteration 2 RMS(Cart)= 0.00124967 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 0.00125 -0.00018 0.00279 0.00261 2.63779 R2 2.63448 0.00269 -0.00004 0.00554 0.00550 2.63997 R3 2.05666 0.00014 -0.00003 0.00031 0.00027 2.05693 R4 2.64957 0.00262 -0.00035 0.00556 0.00522 2.65479 R5 2.04883 0.00094 -0.00015 0.00266 0.00251 2.05134 R6 2.65969 0.00011 -0.00070 0.00106 0.00037 2.66006 R7 2.88338 0.00053 -0.00328 0.00566 0.00237 2.88575 R8 2.63340 0.00200 -0.00025 0.00445 0.00420 2.63760 R9 2.05105 0.00094 0.00035 0.00152 0.00187 2.05292 R10 2.63994 0.00232 -0.00024 0.00499 0.00475 2.64469 R11 2.05621 0.00004 -0.00003 0.00004 0.00002 2.05623 R12 2.05477 0.00005 0.00001 0.00004 0.00006 2.05483 R13 2.61726 -0.00450 -0.00104 -0.00556 -0.00660 2.61066 R14 2.43699 -0.00499 -0.00955 0.00355 -0.00601 2.43099 R15 2.05480 0.00098 -0.00018 0.00268 0.00250 2.05730 R16 2.05113 -0.00031 0.00054 -0.00182 -0.00127 2.04986 A1 2.09973 -0.00057 0.00000 -0.00209 -0.00209 2.09764 A2 2.09124 0.00022 -0.00002 0.00079 0.00075 2.09199 A3 2.09221 0.00035 0.00002 0.00131 0.00131 2.09352 A4 2.12604 -0.00052 -0.00076 -0.00098 -0.00177 2.12426 A5 2.12581 -0.00088 0.00007 -0.00645 -0.00645 2.11936 A6 2.03128 0.00141 0.00070 0.00762 0.00825 2.03953 A7 2.04157 0.00148 0.00108 0.00412 0.00523 2.04680 A8 2.05528 0.00057 0.00156 -0.00143 0.00011 2.05539 A9 2.18630 -0.00206 -0.00264 -0.00271 -0.00537 2.18093 A10 2.12196 -0.00082 -0.00049 -0.00324 -0.00376 2.11820 A11 2.08889 0.00024 -0.00027 0.00204 0.00169 2.09058 A12 2.07233 0.00057 0.00076 0.00121 0.00190 2.07423 A13 2.10102 0.00007 -0.00012 0.00064 0.00053 2.10155 A14 2.08923 -0.00021 0.00004 -0.00116 -0.00114 2.08810 A15 2.09293 0.00014 0.00008 0.00052 0.00059 2.09352 A16 2.07596 0.00035 0.00029 0.00154 0.00183 2.07780 A17 2.10547 -0.00025 -0.00010 -0.00135 -0.00146 2.10401 A18 2.10175 -0.00010 -0.00018 -0.00020 -0.00039 2.10136 A19 2.06638 -0.00229 0.00059 -0.00440 -0.00383 2.06255 A20 2.01493 0.00283 -0.00018 0.00847 0.00827 2.02320 A21 2.20178 -0.00055 -0.00040 -0.00424 -0.00466 2.19712 A22 2.07798 0.00115 0.00062 0.00559 0.00619 2.08417 A23 2.16948 -0.00205 -0.00182 -0.00897 -0.01082 2.15866 A24 2.03572 0.00090 0.00120 0.00337 0.00455 2.04027 D1 -0.00536 -0.00019 0.00030 -0.00925 -0.00895 -0.01432 D2 -3.13495 -0.00058 -0.00031 -0.02912 -0.02936 3.11888 D3 3.13466 0.00003 0.00036 0.00179 0.00214 3.13680 D4 0.00508 -0.00036 -0.00024 -0.01808 -0.01826 -0.01319 D5 -0.00409 0.00013 0.00023 0.00638 0.00663 0.00254 D6 3.14073 0.00022 0.00005 0.01080 0.01086 -3.13160 D7 3.13908 -0.00009 0.00016 -0.00467 -0.00448 3.13460 D8 0.00071 0.00000 -0.00001 -0.00025 -0.00025 0.00046 D9 0.01358 0.00012 -0.00077 0.00480 0.00403 0.01761 D10 -3.13679 0.00004 -0.00030 0.00144 0.00111 -3.13568 D11 -3.13940 0.00048 -0.00019 0.02356 0.02345 -3.11595 D12 -0.00659 0.00039 0.00028 0.02020 0.02053 0.01394 D13 -0.01288 0.00003 0.00074 0.00237 0.00312 -0.00976 D14 3.12919 -0.00040 0.00069 -0.01835 -0.01765 3.11153 D15 3.13823 0.00010 0.00022 0.00600 0.00624 -3.13872 D16 -0.00289 -0.00032 0.00018 -0.01472 -0.01454 -0.01743 D17 2.90359 -0.00003 0.02505 0.05667 0.08169 2.98528 D18 -0.22451 0.00033 0.02476 0.06894 0.09372 -0.13079 D19 -0.24759 -0.00010 0.02557 0.05304 0.07859 -0.16900 D20 2.90750 0.00026 0.02528 0.06531 0.09061 2.99811 D21 0.00398 -0.00010 -0.00025 -0.00510 -0.00536 -0.00138 D22 -3.13758 -0.00026 -0.00023 -0.01282 -0.01306 3.13255 D23 -3.13808 0.00032 -0.00020 0.01543 0.01523 -3.12286 D24 0.00354 0.00016 -0.00019 0.00771 0.00753 0.01107 D25 0.00475 0.00002 -0.00025 0.00064 0.00038 0.00513 D26 -3.14006 -0.00007 -0.00008 -0.00377 -0.00384 3.13928 D27 -3.13687 0.00018 -0.00027 0.00838 0.00811 -3.12877 D28 0.00150 0.00008 -0.00009 0.00396 0.00388 0.00538 D29 -3.12986 -0.00002 -0.00031 0.00132 0.00098 -3.12888 D30 0.00988 -0.00052 -0.00032 -0.01131 -0.01166 -0.00178 D31 -0.00336 -0.00039 0.00002 -0.01229 -0.01226 -0.01562 D32 3.13638 -0.00089 0.00001 -0.02493 -0.02490 3.11148 Item Value Threshold Converged? Maximum Force 0.004994 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.218209 0.001800 NO RMS Displacement 0.042548 0.001200 NO Predicted change in Energy=-1.872006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021845 -0.077619 0.031549 2 6 0 0.048021 -0.025560 1.426189 3 6 0 1.255676 0.052385 2.139704 4 6 0 2.446096 0.098215 1.389865 5 6 0 2.428038 0.055866 -0.005134 6 6 0 1.214062 -0.035631 -0.695434 7 1 0 1.200074 -0.066450 -1.782274 8 1 0 3.364668 0.101626 -0.557047 9 1 0 3.401541 0.187087 1.899181 10 6 0 1.179621 0.096794 3.664238 11 6 0 2.356031 -0.016512 4.379622 12 1 0 2.323898 0.000598 5.467689 13 1 0 3.330840 -0.136879 3.919275 14 8 0 0.000194 0.209443 4.165383 15 1 0 -0.866896 -0.035747 2.010293 16 1 0 -0.931037 -0.142157 -0.490598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395856 0.000000 3 C 2.446131 1.404852 0.000000 4 C 2.784409 2.401542 1.407644 0.000000 5 C 2.410172 2.778452 2.444336 1.395758 0.000000 6 C 1.397014 2.420958 2.836810 2.425757 1.399509 7 H 2.162939 3.409271 3.924172 3.412060 2.163582 8 H 3.398977 3.866465 3.423849 2.152732 1.088107 9 H 3.870460 3.393381 2.163500 1.086359 2.142741 10 C 3.816712 2.510847 1.527075 2.603216 3.876146 11 C 4.935372 3.748301 2.496550 2.993313 4.385944 12 H 5.903997 4.638321 3.495606 4.080822 5.474092 13 H 5.105621 4.123684 2.740255 2.689973 4.031524 14 O 4.143845 2.749673 2.388362 3.701122 4.828169 15 H 2.169572 1.085521 2.128339 3.373247 3.863539 16 H 1.088479 2.155509 3.426083 3.872847 3.399746 6 7 8 9 10 6 C 0.000000 7 H 1.087367 0.000000 8 H 2.159421 2.492970 0.000000 9 H 3.400985 4.296958 2.457991 0.000000 10 C 4.361819 5.448996 4.753283 2.839103 0.000000 11 C 5.201986 6.269585 5.040041 2.699469 1.381504 12 H 6.262358 7.336855 6.114806 3.732337 2.138004 13 H 5.078045 6.087100 4.482799 2.047128 2.178850 14 O 5.016082 6.073751 5.799367 4.087215 1.286423 15 H 3.413407 4.319361 4.951388 4.275694 2.634641 16 H 2.157488 2.493149 4.303130 4.958898 4.666330 11 12 13 14 15 11 C 0.000000 12 H 1.088675 0.000000 13 H 1.084740 1.852138 0.000000 14 O 2.376324 2.671931 3.357634 0.000000 15 H 4.000168 4.704899 4.612529 2.335889 0.000000 16 H 5.877044 6.790888 6.132748 4.761195 2.503976 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853642 -1.188132 -0.067733 2 6 0 -0.457952 -1.177613 -0.048903 3 6 0 0.270792 0.022161 0.006627 4 6 0 -0.464269 1.221225 0.064855 5 6 0 -1.859996 1.218869 0.055703 6 6 0 -2.565927 0.012452 -0.013896 7 1 0 -3.653281 0.010707 -0.018852 8 1 0 -2.400064 2.161908 0.110312 9 1 0 0.057761 2.171179 0.137294 10 6 0 1.794995 -0.071055 0.015190 11 6 0 2.520708 1.096642 -0.120379 12 1 0 3.608442 1.052198 -0.128949 13 1 0 2.068654 2.076108 -0.234195 14 8 0 2.285342 -1.255621 0.121246 15 1 0 0.115387 -2.099156 -0.068811 16 1 0 -2.387892 -2.135273 -0.115553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7889055 1.2341087 0.9333227 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.7873589679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.853642 -1.188132 -0.067733 2 C 2 1.9255 1.100 -0.457952 -1.177613 -0.048903 3 C 3 1.9255 1.100 0.270792 0.022161 0.006627 4 C 4 1.9255 1.100 -0.464269 1.221225 0.064855 5 C 5 1.9255 1.100 -1.859996 1.218869 0.055703 6 C 6 1.9255 1.100 -2.565927 0.012452 -0.013896 7 H 7 1.4430 1.100 -3.653281 0.010707 -0.018852 8 H 8 1.4430 1.100 -2.400064 2.161908 0.110312 9 H 9 1.4430 1.100 0.057761 2.171179 0.137294 10 C 10 1.9255 1.100 1.794995 -0.071055 0.015190 11 C 11 1.9255 1.100 2.520708 1.096642 -0.120379 12 H 12 1.4430 1.100 3.608442 1.052198 -0.128949 13 H 13 1.4430 1.100 2.068654 2.076108 -0.234195 14 O 14 1.7500 1.100 2.285342 -1.255621 0.121246 15 H 15 1.4430 1.100 0.115387 -2.099156 -0.068811 16 H 16 1.4430 1.100 -2.387892 -2.135273 -0.115553 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000146 0.000056 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1325 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 684 336. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -384.371051000 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006467 0.000506291 -0.000108906 2 6 0.000237201 -0.000098008 0.000575069 3 6 0.000575003 0.000715208 -0.000953532 4 6 -0.000250906 0.000291827 0.000140901 5 6 -0.000268594 0.000064117 -0.000151111 6 6 0.000196703 -0.000187543 0.000084024 7 1 0.000040263 -0.000113703 -0.000015399 8 1 0.000003346 -0.000110283 -0.000023772 9 1 -0.000068771 -0.000149719 -0.000339223 10 6 -0.001722411 -0.001767322 0.001946503 11 6 -0.000224526 0.000912857 -0.000162821 12 1 0.000086015 0.000007982 -0.000185327 13 1 -0.000081569 -0.000233200 0.000065796 14 8 0.001452127 0.000635572 -0.000856989 15 1 -0.000030217 -0.000454515 0.000008271 16 1 0.000062804 -0.000019560 -0.000023484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946503 RMS 0.000600170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605114 RMS 0.000313221 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.25D-04 DEPred=-1.87D-04 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.6164D-01 Trust test= 6.68D-01 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.01269 0.01678 0.01756 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01784 Eigenvalues --- 0.02487 0.03076 0.03299 0.15360 0.15958 Eigenvalues --- 0.15999 0.16000 0.16000 0.16031 0.16265 Eigenvalues --- 0.21514 0.22008 0.22371 0.23287 0.24779 Eigenvalues --- 0.27539 0.30884 0.34666 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34838 0.35271 0.38218 Eigenvalues --- 0.38635 0.41716 0.41783 0.41835 0.44940 Eigenvalues --- 0.56929 0.74945 RFO step: Lambda=-1.04875819D-04 EMin= 1.91467253D-03 Quartic linear search produced a step of -0.24707. Iteration 1 RMS(Cart)= 0.04448289 RMS(Int)= 0.00108181 Iteration 2 RMS(Cart)= 0.00138191 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 0.00019 -0.00065 0.00157 0.00092 2.63871 R2 2.63997 -0.00007 -0.00136 0.00275 0.00139 2.64136 R3 2.05693 -0.00005 -0.00007 0.00011 0.00004 2.05697 R4 2.65479 -0.00031 -0.00129 0.00266 0.00137 2.65615 R5 2.05134 0.00003 -0.00062 0.00160 0.00098 2.05231 R6 2.66006 -0.00005 -0.00009 0.00045 0.00036 2.66042 R7 2.88575 0.00082 -0.00059 0.00673 0.00615 2.89190 R8 2.63760 0.00004 -0.00104 0.00225 0.00121 2.63881 R9 2.05292 -0.00023 -0.00046 0.00038 -0.00008 2.05284 R10 2.64469 -0.00038 -0.00117 0.00197 0.00080 2.64548 R11 2.05623 0.00001 -0.00000 0.00007 0.00007 2.05629 R12 2.05483 0.00002 -0.00001 0.00004 0.00003 2.05485 R13 2.61066 -0.00040 0.00163 -0.00151 0.00012 2.61078 R14 2.43099 -0.00161 0.00148 -0.00430 -0.00281 2.42818 R15 2.05730 -0.00018 -0.00062 0.00126 0.00064 2.05794 R16 2.04986 -0.00008 0.00031 -0.00144 -0.00112 2.04874 A1 2.09764 0.00005 0.00052 -0.00094 -0.00043 2.09721 A2 2.09199 0.00004 -0.00018 0.00060 0.00041 2.09240 A3 2.09352 -0.00008 -0.00032 0.00037 0.00005 2.09357 A4 2.12426 0.00002 0.00044 0.00008 0.00053 2.12479 A5 2.11936 -0.00005 0.00159 -0.00355 -0.00194 2.11742 A6 2.03953 0.00003 -0.00204 0.00343 0.00140 2.04094 A7 2.04680 -0.00011 -0.00129 0.00113 -0.00017 2.04663 A8 2.05539 -0.00073 -0.00003 -0.00343 -0.00345 2.05194 A9 2.18093 0.00084 0.00133 0.00229 0.00363 2.18455 A10 2.11820 0.00007 0.00093 -0.00113 -0.00019 2.11801 A11 2.09058 0.00023 -0.00042 0.00201 0.00161 2.09219 A12 2.07423 -0.00030 -0.00047 -0.00100 -0.00145 2.07278 A13 2.10155 0.00006 -0.00013 0.00063 0.00050 2.10205 A14 2.08810 -0.00002 0.00028 -0.00081 -0.00053 2.08757 A15 2.09352 -0.00005 -0.00014 0.00017 0.00003 2.09354 A16 2.07780 -0.00009 -0.00045 0.00026 -0.00020 2.07760 A17 2.10401 0.00009 0.00036 -0.00021 0.00015 2.10416 A18 2.10136 -0.00000 0.00010 -0.00005 0.00005 2.10141 A19 2.06255 0.00004 0.00095 -0.00485 -0.00397 2.05858 A20 2.02320 -0.00031 -0.00204 0.00444 0.00233 2.02553 A21 2.19712 0.00028 0.00115 0.00087 0.00195 2.19907 A22 2.08417 0.00007 -0.00153 0.00332 0.00178 2.08595 A23 2.15866 -0.00000 0.00267 -0.00424 -0.00158 2.15708 A24 2.04027 -0.00007 -0.00112 0.00077 -0.00036 2.03991 D1 -0.01432 0.00020 0.00221 0.00253 0.00475 -0.00957 D2 3.11888 0.00030 0.00725 -0.00358 0.00366 3.12254 D3 3.13680 -0.00000 -0.00053 0.00027 -0.00026 3.13654 D4 -0.01319 0.00010 0.00451 -0.00584 -0.00134 -0.01453 D5 0.00254 -0.00013 -0.00164 -0.00206 -0.00370 -0.00115 D6 -3.13160 -0.00017 -0.00268 -0.00100 -0.00369 -3.13528 D7 3.13460 0.00007 0.00111 0.00021 0.00131 3.13591 D8 0.00046 0.00003 0.00006 0.00126 0.00132 0.00178 D9 0.01761 -0.00013 -0.00100 -0.00159 -0.00259 0.01503 D10 -3.13568 -0.00008 -0.00027 -0.00179 -0.00206 -3.13774 D11 -3.11595 -0.00023 -0.00579 0.00428 -0.00153 -3.11748 D12 0.01394 -0.00017 -0.00507 0.00408 -0.00100 0.01294 D13 -0.00976 -0.00000 -0.00077 0.00028 -0.00049 -0.01026 D14 3.11153 0.00012 0.00436 -0.00677 -0.00241 3.10913 D15 -3.13872 -0.00005 -0.00154 0.00054 -0.00101 -3.13973 D16 -0.01743 0.00007 0.00359 -0.00651 -0.00292 -0.02035 D17 2.98528 0.00013 -0.02018 -0.05541 -0.07559 2.90969 D18 -0.13079 -0.00056 -0.02315 -0.07367 -0.09683 -0.22762 D19 -0.16900 0.00018 -0.01942 -0.05564 -0.07505 -0.24405 D20 2.99811 -0.00051 -0.02239 -0.07390 -0.09629 2.90182 D21 -0.00138 0.00007 0.00132 0.00011 0.00144 0.00006 D22 3.13255 0.00012 0.00323 -0.00210 0.00113 3.13367 D23 -3.12286 -0.00006 -0.00376 0.00706 0.00330 -3.11956 D24 0.01107 -0.00000 -0.00186 0.00485 0.00298 0.01405 D25 0.00513 -0.00000 -0.00010 0.00077 0.00067 0.00580 D26 3.13928 0.00004 0.00095 -0.00028 0.00066 3.13995 D27 -3.12877 -0.00006 -0.00200 0.00299 0.00099 -3.12778 D28 0.00538 -0.00001 -0.00096 0.00194 0.00098 0.00637 D29 -3.12888 -0.00037 -0.00024 -0.01314 -0.01338 3.14093 D30 -0.00178 -0.00060 0.00288 -0.02638 -0.02349 -0.02527 D31 -0.01562 0.00038 0.00303 0.00717 0.01020 -0.00542 D32 3.11148 0.00016 0.00615 -0.00606 0.00008 3.11157 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.220217 0.001800 NO RMS Displacement 0.044567 0.001200 NO Predicted change in Energy=-5.649495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023629 -0.098976 0.033557 2 6 0 0.052117 -0.038556 1.428302 3 6 0 1.259882 0.068255 2.139312 4 6 0 2.447949 0.131167 1.386624 5 6 0 2.427859 0.076963 -0.008580 6 6 0 1.214335 -0.042195 -0.696304 7 1 0 1.199265 -0.082813 -1.782821 8 1 0 3.362696 0.135438 -0.562399 9 1 0 3.403039 0.244638 1.891606 10 6 0 1.180217 0.122118 3.666615 11 6 0 2.348485 -0.054778 4.382566 12 1 0 2.321275 -0.020721 5.470707 13 1 0 3.310161 -0.251373 3.922239 14 8 0 0.013139 0.325977 4.164038 15 1 0 -0.862601 -0.063422 2.013238 16 1 0 -0.928772 -0.186262 -0.486200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396344 0.000000 3 C 2.447548 1.405575 0.000000 4 C 2.785872 2.402198 1.407836 0.000000 5 C 2.411027 2.778871 2.444931 1.396401 0.000000 6 C 1.397749 2.421717 2.838132 2.427024 1.399930 7 H 2.163703 3.410164 3.925509 3.413266 2.164002 8 H 3.399924 3.866923 3.424264 2.153014 1.088143 9 H 3.871799 3.394632 2.164623 1.086314 2.142380 10 C 3.819121 2.511667 1.530327 2.608752 3.881456 11 C 4.931612 3.741824 2.496474 3.003355 4.393839 12 H 5.903211 4.635778 3.497522 4.088869 5.481193 13 H 5.093758 4.108512 2.735807 2.705382 4.041980 14 O 4.152296 2.760191 2.391715 3.698686 4.827382 15 H 2.169286 1.086037 2.130297 3.374944 3.864528 16 H 1.088501 2.156219 3.427579 3.874336 3.400645 6 7 8 9 10 6 C 0.000000 7 H 1.087380 0.000000 8 H 2.159847 2.493491 0.000000 9 H 3.401467 4.297122 2.456764 0.000000 10 C 4.366145 5.453321 4.758986 2.847211 0.000000 11 C 5.203977 6.271642 5.051483 2.721510 1.381568 12 H 6.265605 7.340056 6.124320 3.748412 2.139431 13 H 5.076139 6.085393 4.501595 2.092398 2.177499 14 O 5.020094 6.077757 5.796123 4.081909 1.284935 15 H 3.414049 4.319922 4.952432 4.278478 2.634613 16 H 2.158196 2.494087 4.304184 4.960264 4.667848 11 12 13 14 15 11 C 0.000000 12 H 1.089013 0.000000 13 H 1.084145 1.851714 0.000000 14 O 2.376251 2.674898 3.355913 0.000000 15 H 3.990597 4.700317 4.592554 2.354675 0.000000 16 H 5.870485 6.787853 6.116137 4.772242 2.503330 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852751 -1.188192 -0.099878 2 6 0 -0.456573 -1.174988 -0.082906 3 6 0 0.270542 0.024575 0.006484 4 6 0 -0.466826 1.220396 0.097602 5 6 0 -1.863177 1.215568 0.086891 6 6 0 -2.567467 0.010048 -0.015590 7 1 0 -3.654822 0.006856 -0.022337 8 1 0 -2.404682 2.156053 0.166355 9 1 0 0.051827 2.169492 0.199070 10 6 0 1.797823 -0.071766 0.012332 11 6 0 2.520604 1.089479 -0.182155 12 1 0 3.608916 1.050405 -0.182187 13 1 0 2.064882 2.056900 -0.360446 14 8 0 2.288607 -1.245005 0.195905 15 1 0 0.117299 -2.095836 -0.129670 16 1 0 -2.385326 -2.134553 -0.174702 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7871561 1.2294184 0.9339447 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.5653249022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.852751 -1.188192 -0.099878 2 C 2 1.9255 1.100 -0.456573 -1.174988 -0.082906 3 C 3 1.9255 1.100 0.270542 0.024575 0.006484 4 C 4 1.9255 1.100 -0.466826 1.220396 0.097602 5 C 5 1.9255 1.100 -1.863177 1.215568 0.086891 6 C 6 1.9255 1.100 -2.567467 0.010048 -0.015590 7 H 7 1.4430 1.100 -3.654822 0.006856 -0.022337 8 H 8 1.4430 1.100 -2.404682 2.156053 0.166355 9 H 9 1.4430 1.100 0.051827 2.169492 0.199070 10 C 10 1.9255 1.100 1.797823 -0.071766 0.012332 11 C 11 1.9255 1.100 2.520604 1.089479 -0.182155 12 H 12 1.4430 1.100 3.608916 1.050405 -0.182187 13 H 13 1.4430 1.100 2.064882 2.056900 -0.360446 14 O 14 1.7500 1.100 2.288607 -1.245005 0.195905 15 H 15 1.4430 1.100 0.117299 -2.095836 -0.129670 16 H 16 1.4430 1.100 -2.385326 -2.134553 -0.174702 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000279 0.000001 -0.000436 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1402 761. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 849 72. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -384.371109144 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000465154 0.000038152 0.000215715 2 6 0.000337185 0.000461203 0.000118125 3 6 -0.000712076 -0.000779413 -0.000086494 4 6 -0.000452154 0.000168338 0.000198490 5 6 -0.000819548 -0.000029903 -0.000172899 6 6 0.000312137 -0.000023100 0.000681004 7 1 0.000021982 -0.000007739 0.000009051 8 1 -0.000040654 -0.000037629 -0.000021995 9 1 -0.000103566 -0.000034518 0.000308472 10 6 0.000697225 0.001676788 0.000442903 11 6 -0.000294737 0.000157551 0.000156420 12 1 -0.000073015 -0.000139410 -0.000246516 13 1 0.000291911 -0.000538931 -0.000529896 14 8 -0.000017393 -0.000823705 -0.000910894 15 1 0.000300153 -0.000081105 -0.000172743 16 1 0.000087397 -0.000006578 0.000011257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676788 RMS 0.000442277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316119 RMS 0.000384903 Search for a local minimum. Step number 6 out of a maximum of 82 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 3 4 5 6 DE= -5.81D-05 DEPred=-5.65D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.4270D+00 5.2886D-01 Trust test= 1.03D+00 RLast= 1.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.01270 0.01703 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.01967 Eigenvalues --- 0.02596 0.03267 0.03709 0.14905 0.15963 Eigenvalues --- 0.15999 0.16000 0.16014 0.16031 0.16424 Eigenvalues --- 0.21474 0.22009 0.22299 0.23141 0.26359 Eigenvalues --- 0.28944 0.33142 0.34793 0.34811 0.34813 Eigenvalues --- 0.34813 0.34830 0.35078 0.37226 0.38222 Eigenvalues --- 0.39121 0.41463 0.41792 0.42101 0.49722 Eigenvalues --- 0.57354 0.71449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.38938367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52717 -0.52717 Iteration 1 RMS(Cart)= 0.02933299 RMS(Int)= 0.00042481 Iteration 2 RMS(Cart)= 0.00063656 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63871 -0.00046 0.00049 -0.00057 -0.00008 2.63863 R2 2.64136 -0.00049 0.00073 -0.00035 0.00038 2.64175 R3 2.05697 -0.00008 0.00002 -0.00014 -0.00012 2.05685 R4 2.65615 -0.00088 0.00072 -0.00099 -0.00027 2.65588 R5 2.05231 -0.00034 0.00051 -0.00042 0.00009 2.05241 R6 2.66042 -0.00096 0.00019 -0.00155 -0.00136 2.65906 R7 2.89190 -0.00110 0.00324 -0.00142 0.00182 2.89372 R8 2.63881 -0.00026 0.00064 -0.00002 0.00062 2.63943 R9 2.05284 0.00005 -0.00004 0.00016 0.00012 2.05296 R10 2.64548 -0.00089 0.00042 -0.00112 -0.00070 2.64479 R11 2.05629 -0.00003 0.00004 -0.00005 -0.00002 2.05628 R12 2.05485 -0.00001 0.00001 -0.00002 -0.00001 2.05484 R13 2.61078 -0.00032 0.00006 -0.00043 -0.00036 2.61042 R14 2.42818 -0.00047 -0.00148 0.00067 -0.00082 2.42736 R15 2.05794 -0.00025 0.00034 -0.00022 0.00012 2.05806 R16 2.04874 0.00058 -0.00059 0.00090 0.00031 2.04905 A1 2.09721 0.00003 -0.00023 -0.00008 -0.00032 2.09689 A2 2.09240 0.00002 0.00022 0.00018 0.00040 2.09280 A3 2.09357 -0.00005 0.00002 -0.00010 -0.00008 2.09349 A4 2.12479 -0.00017 0.00028 -0.00048 -0.00020 2.12459 A5 2.11742 0.00010 -0.00102 -0.00045 -0.00147 2.11595 A6 2.04094 0.00007 0.00074 0.00095 0.00169 2.04263 A7 2.04663 0.00024 -0.00009 0.00083 0.00074 2.04737 A8 2.05194 0.00058 -0.00182 0.00106 -0.00075 2.05119 A9 2.18455 -0.00082 0.00191 -0.00192 -0.00001 2.18455 A10 2.11801 -0.00006 -0.00010 -0.00043 -0.00054 2.11747 A11 2.09219 -0.00030 0.00085 -0.00110 -0.00025 2.09194 A12 2.07278 0.00036 -0.00076 0.00154 0.00078 2.07356 A13 2.10205 -0.00006 0.00026 -0.00005 0.00021 2.10225 A14 2.08757 0.00007 -0.00028 0.00015 -0.00012 2.08744 A15 2.09354 -0.00002 0.00002 -0.00009 -0.00008 2.09347 A16 2.07760 0.00000 -0.00010 0.00014 0.00004 2.07763 A17 2.10416 0.00002 0.00008 -0.00005 0.00003 2.10419 A18 2.10141 -0.00002 0.00003 -0.00010 -0.00008 2.10133 A19 2.05858 -0.00066 -0.00210 -0.00276 -0.00493 2.05364 A20 2.02553 -0.00066 0.00123 -0.00112 0.00003 2.02556 A21 2.19907 0.00132 0.00103 0.00378 0.00473 2.20380 A22 2.08595 0.00015 0.00094 0.00114 0.00203 2.08798 A23 2.15708 -0.00042 -0.00083 -0.00266 -0.00354 2.15354 A24 2.03991 0.00027 -0.00019 0.00126 0.00102 2.04092 D1 -0.00957 -0.00006 0.00250 -0.00335 -0.00084 -0.01041 D2 3.12254 0.00008 0.00193 0.00060 0.00253 3.12507 D3 3.13654 -0.00010 -0.00014 -0.00398 -0.00411 3.13243 D4 -0.01453 0.00005 -0.00071 -0.00003 -0.00074 -0.01527 D5 -0.00115 -0.00003 -0.00195 -0.00084 -0.00278 -0.00394 D6 -3.13528 -0.00002 -0.00194 0.00011 -0.00184 -3.13712 D7 3.13591 0.00001 0.00069 -0.00020 0.00049 3.13640 D8 0.00178 0.00002 0.00070 0.00074 0.00143 0.00322 D9 0.01503 0.00012 -0.00136 0.00571 0.00435 0.01938 D10 -3.13774 0.00008 -0.00109 0.00355 0.00246 -3.13528 D11 -3.11748 -0.00001 -0.00081 0.00194 0.00113 -3.11635 D12 0.01294 -0.00005 -0.00053 -0.00022 -0.00076 0.01218 D13 -0.01026 -0.00010 -0.00026 -0.00407 -0.00433 -0.01459 D14 3.10913 -0.00003 -0.00127 -0.00346 -0.00473 3.10440 D15 -3.13973 -0.00007 -0.00053 -0.00175 -0.00228 3.14117 D16 -0.02035 0.00000 -0.00154 -0.00114 -0.00268 -0.02303 D17 2.90969 -0.00034 -0.03985 -0.01520 -0.05504 2.85465 D18 -0.22762 0.00033 -0.05104 0.01116 -0.03990 -0.26752 D19 -0.24405 -0.00037 -0.03957 -0.01753 -0.05709 -0.30114 D20 2.90182 0.00030 -0.05076 0.00883 -0.04194 2.85988 D21 0.00006 0.00001 0.00076 0.00008 0.00084 0.00090 D22 3.13367 0.00005 0.00059 0.00121 0.00180 3.13548 D23 -3.11956 -0.00005 0.00174 -0.00049 0.00124 -3.11832 D24 0.01405 -0.00001 0.00157 0.00064 0.00221 0.01626 D25 0.00580 0.00005 0.00035 0.00244 0.00279 0.00859 D26 3.13995 0.00004 0.00035 0.00149 0.00184 -3.14139 D27 -3.12778 0.00001 0.00052 0.00130 0.00182 -3.12596 D28 0.00637 -0.00000 0.00052 0.00036 0.00087 0.00724 D29 3.14093 0.00048 -0.00705 0.01656 0.00952 -3.13273 D30 -0.02527 0.00001 -0.01238 0.00376 -0.00861 -0.03388 D31 -0.00542 -0.00026 0.00538 -0.01273 -0.00736 -0.01278 D32 3.11157 -0.00074 0.00004 -0.02553 -0.02550 3.08607 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.140164 0.001800 NO RMS Displacement 0.029355 0.001200 NO Predicted change in Energy=-2.720597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025891 -0.113400 0.036662 2 6 0 0.054756 -0.039976 1.430732 3 6 0 1.261954 0.084790 2.139491 4 6 0 2.448205 0.157554 1.386175 5 6 0 2.427740 0.090424 -0.008788 6 6 0 1.215820 -0.050908 -0.694387 7 1 0 1.200903 -0.103266 -1.780398 8 1 0 3.361443 0.155288 -0.563791 9 1 0 3.401637 0.289347 1.889975 10 6 0 1.182182 0.148486 3.667377 11 6 0 2.343584 -0.077698 4.380248 12 1 0 2.321667 -0.048356 5.468710 13 1 0 3.290903 -0.325545 3.914537 14 8 0 0.021382 0.388500 4.162236 15 1 0 -0.859977 -0.071438 2.015419 16 1 0 -0.925417 -0.218342 -0.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396301 0.000000 3 C 2.447248 1.405430 0.000000 4 C 2.786074 2.402000 1.407114 0.000000 5 C 2.410910 2.778539 2.444216 1.396727 0.000000 6 C 1.397952 2.421637 2.837501 2.427132 1.399561 7 H 2.163899 3.410134 3.924872 3.413352 2.163619 8 H 3.399800 3.866579 3.423530 2.153225 1.088135 9 H 3.872032 3.394256 2.163873 1.086377 2.143209 10 C 3.819383 2.511810 1.531292 2.608980 3.881877 11 C 4.923385 3.733605 2.493455 3.005122 4.393061 12 H 5.897624 4.630790 3.496343 4.089682 5.480282 13 H 5.073778 4.089436 2.726866 2.708530 4.038633 14 O 4.155994 2.765107 2.392228 3.694498 4.824608 15 H 2.168411 1.086087 2.131289 3.375271 3.864285 16 H 1.088437 2.156371 3.427405 3.874477 3.400388 6 7 8 9 10 6 C 0.000000 7 H 1.087374 0.000000 8 H 2.159460 2.492973 0.000000 9 H 3.401837 4.297558 2.457754 0.000000 10 C 4.366449 5.453621 4.759412 2.846925 0.000000 11 C 5.198509 6.265775 5.053102 2.730505 1.381376 12 H 6.261523 7.335440 6.124840 3.753361 2.140554 13 H 5.061973 6.070402 4.504619 2.118774 2.175430 14 O 5.020613 6.078487 5.791867 4.074203 1.284504 15 H 3.413562 4.319313 4.952183 4.278698 2.635858 16 H 2.158279 2.494214 4.303894 4.960440 4.668121 11 12 13 14 15 11 C 0.000000 12 H 1.089078 0.000000 13 H 1.084310 1.852486 0.000000 14 O 2.378549 2.681236 3.355739 0.000000 15 H 3.981867 4.695595 4.571764 2.365832 0.000000 16 H 5.860432 6.780840 6.092267 4.778158 2.502289 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850387 -1.187982 -0.120277 2 6 0 -0.454358 -1.173613 -0.096748 3 6 0 0.270753 0.025386 0.012111 4 6 0 -0.467273 1.218430 0.121356 5 6 0 -1.863882 1.212416 0.104216 6 6 0 -2.566492 0.008604 -0.022068 7 1 0 -3.653777 0.004938 -0.035499 8 1 0 -2.406605 2.151025 0.196427 9 1 0 0.050672 2.165665 0.242574 10 6 0 1.799042 -0.070123 0.020244 11 6 0 2.515215 1.085971 -0.222122 12 1 0 3.603748 1.052973 -0.232073 13 1 0 2.050655 2.039915 -0.445510 14 8 0 2.290261 -1.237756 0.233053 15 1 0 0.119419 -2.093827 -0.156494 16 1 0 -2.381897 -2.133172 -0.214121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7844988 1.2283256 0.9358562 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.5792173057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.850387 -1.187982 -0.120277 2 C 2 1.9255 1.100 -0.454358 -1.173613 -0.096748 3 C 3 1.9255 1.100 0.270753 0.025386 0.012111 4 C 4 1.9255 1.100 -0.467273 1.218430 0.121356 5 C 5 1.9255 1.100 -1.863882 1.212416 0.104216 6 C 6 1.9255 1.100 -2.566492 0.008604 -0.022068 7 H 7 1.4430 1.100 -3.653777 0.004938 -0.035499 8 H 8 1.4430 1.100 -2.406605 2.151025 0.196427 9 H 9 1.4430 1.100 0.050672 2.165665 0.242574 10 C 10 1.9255 1.100 1.799042 -0.070123 0.020244 11 C 11 1.9255 1.100 2.515215 1.085971 -0.222122 12 H 12 1.4430 1.100 3.603748 1.052973 -0.232073 13 H 13 1.4430 1.100 2.050655 2.039915 -0.445510 14 O 14 1.7500 1.100 2.290261 -1.237756 0.233053 15 H 15 1.4430 1.100 0.119419 -2.093827 -0.156494 16 H 16 1.4430 1.100 -2.381897 -2.133172 -0.214121 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.69D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000218 -0.000049 -0.000481 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1401 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1392 765. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -384.371131909 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000560157 -0.000203022 0.000265647 2 6 0.000115461 0.000362617 -0.000237491 3 6 -0.001264468 -0.000287536 0.000637437 4 6 -0.000189960 0.000131390 -0.000078493 5 6 -0.000598816 -0.000151435 -0.000068571 6 6 0.000192741 0.000117644 0.000645121 7 1 0.000001914 0.000044798 0.000001227 8 1 -0.000030918 0.000010768 -0.000031076 9 1 -0.000113056 -0.000021707 0.000507874 10 6 0.000602271 -0.000202607 -0.000660856 11 6 -0.000005542 0.000501946 0.000485453 12 1 -0.000125138 -0.000106932 -0.000226643 13 1 0.000332838 -0.000204854 -0.000542415 14 8 0.000144655 -0.000098387 -0.000525061 15 1 0.000337838 0.000046067 -0.000183269 16 1 0.000040024 0.000061249 0.000011115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264468 RMS 0.000359919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520024 RMS 0.000391032 Search for a local minimum. Step number 7 out of a maximum of 82 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 4 5 6 7 DE= -2.28D-05 DEPred=-2.72D-05 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1078D-01 Trust test= 8.37D-01 RLast= 1.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.01272 0.01548 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01801 0.02000 Eigenvalues --- 0.02087 0.03320 0.04012 0.13867 0.15965 Eigenvalues --- 0.16000 0.16000 0.16017 0.16042 0.16455 Eigenvalues --- 0.21820 0.22011 0.22362 0.22937 0.26206 Eigenvalues --- 0.28512 0.33939 0.34785 0.34812 0.34813 Eigenvalues --- 0.34813 0.34831 0.35066 0.38129 0.38362 Eigenvalues --- 0.39691 0.41174 0.41794 0.42491 0.48621 Eigenvalues --- 0.58123 0.66180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.76499222D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.66816 0.19174 0.14009 Iteration 1 RMS(Cart)= 0.01629655 RMS(Int)= 0.00011814 Iteration 2 RMS(Cart)= 0.00018516 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 -0.00048 -0.00010 -0.00034 -0.00044 2.63819 R2 2.64175 -0.00042 -0.00032 -0.00009 -0.00041 2.64133 R3 2.05685 -0.00005 0.00003 -0.00017 -0.00013 2.05672 R4 2.65588 -0.00064 -0.00010 -0.00098 -0.00108 2.65480 R5 2.05241 -0.00038 -0.00017 -0.00043 -0.00059 2.05181 R6 2.65906 -0.00072 0.00040 -0.00167 -0.00127 2.65779 R7 2.89372 -0.00152 -0.00147 -0.00136 -0.00283 2.89089 R8 2.63943 -0.00034 -0.00037 0.00018 -0.00020 2.63924 R9 2.05296 0.00013 -0.00003 0.00017 0.00015 2.05310 R10 2.64479 -0.00071 0.00012 -0.00130 -0.00118 2.64361 R11 2.05628 -0.00001 -0.00000 -0.00002 -0.00002 2.05626 R12 2.05484 -0.00000 0.00000 0.00001 0.00001 2.05485 R13 2.61042 -0.00001 0.00010 -0.00110 -0.00100 2.60942 R14 2.42736 -0.00035 0.00066 -0.00159 -0.00093 2.42643 R15 2.05806 -0.00023 -0.00013 -0.00036 -0.00049 2.05756 R16 2.04905 0.00057 0.00005 0.00101 0.00106 2.05011 A1 2.09689 0.00009 0.00016 0.00004 0.00020 2.09709 A2 2.09280 -0.00004 -0.00019 0.00024 0.00005 2.09285 A3 2.09349 -0.00005 0.00002 -0.00027 -0.00025 2.09324 A4 2.12459 -0.00024 -0.00001 -0.00092 -0.00093 2.12366 A5 2.11595 0.00016 0.00076 -0.00095 -0.00019 2.11576 A6 2.04263 0.00009 -0.00076 0.00188 0.00113 2.04375 A7 2.04737 0.00022 -0.00022 0.00125 0.00103 2.04840 A8 2.05119 0.00130 0.00073 0.00178 0.00251 2.05370 A9 2.18455 -0.00152 -0.00051 -0.00304 -0.00355 2.18100 A10 2.11747 0.00002 0.00021 -0.00048 -0.00028 2.11719 A11 2.09194 -0.00052 -0.00014 -0.00129 -0.00143 2.09051 A12 2.07356 0.00050 -0.00006 0.00183 0.00177 2.07533 A13 2.10225 -0.00015 -0.00014 -0.00020 -0.00034 2.10192 A14 2.08744 0.00012 0.00011 0.00027 0.00039 2.08783 A15 2.09347 0.00003 0.00002 -0.00007 -0.00005 2.09342 A16 2.07763 0.00007 0.00002 0.00027 0.00029 2.07792 A17 2.10419 -0.00003 -0.00003 -0.00006 -0.00009 2.10410 A18 2.10133 -0.00004 0.00002 -0.00021 -0.00019 2.10114 A19 2.05364 -0.00051 0.00219 -0.00304 -0.00085 2.05280 A20 2.02556 -0.00026 -0.00034 -0.00053 -0.00086 2.02469 A21 2.20380 0.00077 -0.00184 0.00364 0.00180 2.20560 A22 2.08798 0.00008 -0.00092 0.00170 0.00079 2.08877 A23 2.15354 -0.00039 0.00140 -0.00408 -0.00266 2.15087 A24 2.04092 0.00030 -0.00029 0.00188 0.00161 2.04253 D1 -0.01041 -0.00008 -0.00039 0.00018 -0.00020 -0.01062 D2 3.12507 -0.00003 -0.00135 0.00368 0.00233 3.12739 D3 3.13243 -0.00001 0.00140 -0.00211 -0.00071 3.13172 D4 -0.01527 0.00003 0.00043 0.00138 0.00182 -0.01345 D5 -0.00394 0.00003 0.00144 -0.00201 -0.00057 -0.00451 D6 -3.13712 0.00004 0.00113 -0.00194 -0.00081 -3.13793 D7 3.13640 -0.00004 -0.00035 0.00029 -0.00006 3.13634 D8 0.00322 -0.00003 -0.00066 0.00036 -0.00030 0.00291 D9 0.01938 0.00010 -0.00108 0.00273 0.00164 0.02102 D10 -3.13528 0.00005 -0.00053 0.00167 0.00114 -3.13414 D11 -3.11635 0.00006 -0.00016 -0.00062 -0.00078 -3.11713 D12 0.01218 0.00001 0.00039 -0.00168 -0.00129 0.01089 D13 -0.01459 -0.00008 0.00151 -0.00388 -0.00237 -0.01696 D14 3.10440 -0.00001 0.00191 -0.00089 0.00102 3.10541 D15 3.14117 -0.00005 0.00090 -0.00277 -0.00188 3.13930 D16 -0.02303 0.00002 0.00130 0.00021 0.00151 -0.02152 D17 2.85465 0.00020 0.02885 0.00469 0.03354 2.88820 D18 -0.26752 0.00012 0.02680 0.00110 0.02791 -0.23960 D19 -0.30114 0.00016 0.02946 0.00359 0.03304 -0.26810 D20 2.85988 0.00008 0.02741 -0.00000 0.02741 2.88729 D21 0.00090 0.00003 -0.00048 0.00214 0.00166 0.00256 D22 3.13548 0.00002 -0.00076 0.00292 0.00216 3.13764 D23 -3.11832 -0.00002 -0.00087 -0.00078 -0.00166 -3.11997 D24 0.01626 -0.00003 -0.00115 0.00000 -0.00115 0.01511 D25 0.00859 -0.00001 -0.00102 0.00088 -0.00015 0.00845 D26 -3.14139 -0.00002 -0.00070 0.00081 0.00010 -3.14129 D27 -3.12596 0.00000 -0.00074 0.00009 -0.00065 -3.12661 D28 0.00724 -0.00001 -0.00043 0.00002 -0.00041 0.00683 D29 -3.13273 0.00006 -0.00129 0.00001 -0.00128 -3.13401 D30 -0.03388 -0.00011 0.00615 -0.01443 -0.00829 -0.04217 D31 -0.01278 0.00013 0.00101 0.00394 0.00496 -0.00782 D32 3.08607 -0.00004 0.00845 -0.01050 -0.00204 3.08403 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.073338 0.001800 NO RMS Displacement 0.016278 0.001200 NO Predicted change in Energy=-1.817873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025168 -0.104377 0.035541 2 6 0 0.051107 -0.035908 1.429689 3 6 0 1.257593 0.077593 2.140417 4 6 0 2.445558 0.146276 1.390681 5 6 0 2.427917 0.083169 -0.004404 6 6 0 1.216978 -0.047869 -0.692506 7 1 0 1.204110 -0.097214 -1.778692 8 1 0 3.363167 0.142645 -0.557379 9 1 0 3.398015 0.268534 1.898877 10 6 0 1.179935 0.135459 3.667144 11 6 0 2.348804 -0.061498 4.375445 12 1 0 2.330724 -0.034467 5.463776 13 1 0 3.298571 -0.290258 3.903684 14 8 0 0.015460 0.349692 4.163923 15 1 0 -0.864978 -0.065034 2.011790 16 1 0 -0.925456 -0.201284 -0.485485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396069 0.000000 3 C 2.445913 1.404859 0.000000 4 C 2.785233 2.401689 1.406444 0.000000 5 C 2.410388 2.778494 2.443348 1.396623 0.000000 6 C 1.397733 2.421386 2.835991 2.426267 1.398938 7 H 2.163654 3.409821 3.923370 3.412536 2.162946 8 H 3.399237 3.866532 3.422832 2.153360 1.088124 9 H 3.871328 3.393320 2.162454 1.086455 2.144279 10 C 3.818317 2.511936 1.529795 2.604650 3.878203 11 C 4.922996 3.735980 2.491071 2.993551 4.382952 12 H 5.897984 4.633629 3.494121 4.078720 5.470309 13 H 5.070725 4.090400 2.722134 2.689494 4.021273 14 O 4.153289 2.761520 2.389876 3.692916 4.823477 15 H 2.167826 1.085773 2.131243 3.374919 3.863957 16 H 1.088368 2.156134 3.426199 3.873568 3.399626 6 7 8 9 10 6 C 0.000000 7 H 1.087382 0.000000 8 H 2.158862 2.492121 0.000000 9 H 3.401809 4.297849 2.459727 0.000000 10 C 4.363660 5.450857 4.755329 2.839781 0.000000 11 C 5.192817 6.259793 5.040175 2.709826 1.380847 12 H 6.256231 7.329839 6.111597 3.733554 2.140345 13 H 5.051411 6.059161 4.482484 2.083600 2.173892 14 O 5.018626 6.076782 5.791434 4.071695 1.284012 15 H 3.412925 4.318555 4.951866 4.277514 2.638572 16 H 2.157873 2.493645 4.302993 4.959668 4.668018 11 12 13 14 15 11 C 0.000000 12 H 1.088816 0.000000 13 H 1.084872 1.853657 0.000000 14 O 2.378721 2.682842 3.355008 0.000000 15 H 3.989395 4.704216 4.578769 2.361957 0.000000 16 H 5.862504 6.784117 6.092218 4.775551 2.501721 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851652 -1.187312 -0.107644 2 6 0 -0.455799 -1.176199 -0.085706 3 6 0 0.271000 0.022205 0.010302 4 6 0 -0.463463 1.217469 0.110267 5 6 0 -1.859986 1.214633 0.093763 6 6 0 -2.564804 0.011640 -0.020552 7 1 0 -3.652107 0.010301 -0.033607 8 1 0 -2.400778 2.155213 0.176617 9 1 0 0.058542 2.163910 0.220465 10 6 0 1.797903 -0.071587 0.016663 11 6 0 2.511514 1.090969 -0.197725 12 1 0 3.599889 1.061466 -0.207205 13 1 0 2.042414 2.046840 -0.405582 14 8 0 2.289258 -1.242328 0.208035 15 1 0 0.115318 -2.098087 -0.139101 16 1 0 -2.385613 -2.131929 -0.192067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7851374 1.2318226 0.9362156 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.7874713555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.851652 -1.187312 -0.107644 2 C 2 1.9255 1.100 -0.455799 -1.176199 -0.085706 3 C 3 1.9255 1.100 0.271000 0.022205 0.010302 4 C 4 1.9255 1.100 -0.463463 1.217469 0.110267 5 C 5 1.9255 1.100 -1.859986 1.214633 0.093763 6 C 6 1.9255 1.100 -2.564804 0.011640 -0.020552 7 H 7 1.4430 1.100 -3.652107 0.010301 -0.033607 8 H 8 1.4430 1.100 -2.400778 2.155213 0.176617 9 H 9 1.4430 1.100 0.058542 2.163910 0.220465 10 C 10 1.9255 1.100 1.797903 -0.071587 0.016663 11 C 11 1.9255 1.100 2.511514 1.090969 -0.197725 12 H 12 1.4430 1.100 3.599889 1.061466 -0.207205 13 H 13 1.4430 1.100 2.042414 2.046840 -0.405582 14 O 14 1.7500 1.100 2.289258 -1.242328 0.208035 15 H 15 1.4430 1.100 0.115318 -2.098087 -0.139101 16 H 16 1.4430 1.100 -2.385613 -2.131929 -0.192067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000225 -0.000078 0.000287 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1302 215. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 690 338. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -384.371145904 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000408412 -0.000194220 0.000061912 2 6 0.000002505 0.000066788 -0.000380887 3 6 -0.000899873 -0.000099489 0.000630877 4 6 0.000148490 -0.000048373 -0.000594426 5 6 -0.000036815 -0.000038784 0.000195656 6 6 -0.000153536 0.000092685 0.000218392 7 1 -0.000016784 0.000039475 -0.000008064 8 1 -0.000002751 0.000025025 -0.000025284 9 1 -0.000160625 0.000061613 0.000030389 10 6 0.000438842 0.000222615 -0.000805954 11 6 0.000428295 -0.000023039 0.000530421 12 1 -0.000047209 -0.000145813 -0.000097069 13 1 0.000011933 -0.000091876 0.000135864 14 8 -0.000347640 -0.000006120 0.000068224 15 1 0.000243540 0.000063805 0.000049444 16 1 -0.000016783 0.000075708 -0.000009495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899873 RMS 0.000278480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725544 RMS 0.000175896 Search for a local minimum. Step number 8 out of a maximum of 82 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 4 5 6 7 8 DE= -1.40D-05 DEPred=-1.82D-05 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 1.4270D+00 1.8846D-01 Trust test= 7.70D-01 RLast= 6.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.01271 0.01524 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01774 0.01796 0.01980 Eigenvalues --- 0.02210 0.03338 0.04781 0.15160 0.15965 Eigenvalues --- 0.16000 0.16005 0.16019 0.16044 0.16307 Eigenvalues --- 0.22006 0.22053 0.22749 0.25340 0.26016 Eigenvalues --- 0.29018 0.33470 0.34810 0.34812 0.34813 Eigenvalues --- 0.34824 0.34871 0.34929 0.37118 0.38261 Eigenvalues --- 0.39842 0.41719 0.41904 0.43285 0.47098 Eigenvalues --- 0.56756 0.69595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.25600304D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87285 0.39110 -0.24487 -0.01908 Iteration 1 RMS(Cart)= 0.01059234 RMS(Int)= 0.00005365 Iteration 2 RMS(Cart)= 0.00008174 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63819 -0.00018 0.00005 -0.00044 -0.00039 2.63780 R2 2.64133 -0.00032 0.00018 -0.00066 -0.00048 2.64085 R3 2.05672 0.00001 -0.00001 0.00003 0.00002 2.05673 R4 2.65480 -0.00021 0.00009 -0.00047 -0.00038 2.65442 R5 2.05181 -0.00018 0.00012 -0.00055 -0.00044 2.05138 R6 2.65779 0.00023 -0.00019 0.00028 0.00009 2.65788 R7 2.89089 -0.00019 0.00096 -0.00160 -0.00064 2.89025 R8 2.63924 -0.00026 0.00021 -0.00056 -0.00035 2.63889 R9 2.05310 -0.00012 0.00001 -0.00013 -0.00012 2.05298 R10 2.64361 -0.00016 -0.00002 -0.00041 -0.00043 2.64318 R11 2.05626 0.00001 -0.00000 0.00003 0.00003 2.05629 R12 2.05485 0.00001 -0.00000 0.00002 0.00002 2.05487 R13 2.60942 0.00066 0.00003 0.00071 0.00075 2.61017 R14 2.42643 0.00034 -0.00015 0.00061 0.00046 2.42689 R15 2.05756 -0.00010 0.00011 -0.00031 -0.00021 2.05736 R16 2.05011 -0.00003 -0.00007 0.00022 0.00015 2.05026 A1 2.09709 0.00009 -0.00012 0.00035 0.00023 2.09733 A2 2.09285 -0.00005 0.00011 -0.00022 -0.00011 2.09273 A3 2.09324 -0.00004 0.00001 -0.00014 -0.00013 2.09312 A4 2.12366 0.00009 0.00008 -0.00001 0.00006 2.12373 A5 2.11576 0.00014 -0.00040 0.00094 0.00053 2.11629 A6 2.04375 -0.00023 0.00033 -0.00093 -0.00060 2.04316 A7 2.04840 -0.00025 0.00006 -0.00056 -0.00050 2.04790 A8 2.05370 0.00022 -0.00058 0.00194 0.00135 2.05505 A9 2.18100 0.00004 0.00052 -0.00139 -0.00087 2.18013 A10 2.11719 0.00014 -0.00011 0.00056 0.00044 2.11763 A11 2.09051 -0.00017 0.00015 -0.00138 -0.00123 2.08928 A12 2.07533 0.00003 -0.00005 0.00080 0.00075 2.07608 A13 2.10192 -0.00006 0.00011 -0.00037 -0.00027 2.10165 A14 2.08783 0.00005 -0.00009 0.00034 0.00025 2.08808 A15 2.09342 0.00000 -0.00001 0.00002 0.00001 2.09343 A16 2.07792 -0.00000 -0.00003 0.00002 -0.00001 2.07791 A17 2.10410 -0.00002 0.00002 -0.00009 -0.00007 2.10403 A18 2.10114 0.00002 0.00001 0.00008 0.00008 2.10122 A19 2.05280 0.00073 -0.00127 0.00185 0.00058 2.05337 A20 2.02469 -0.00045 0.00016 -0.00105 -0.00089 2.02380 A21 2.20560 -0.00028 0.00106 -0.00078 0.00028 2.20588 A22 2.08877 -0.00012 0.00047 -0.00065 -0.00021 2.08856 A23 2.15087 0.00019 -0.00063 0.00058 -0.00007 2.15080 A24 2.04253 -0.00008 0.00006 -0.00001 0.00002 2.04255 D1 -0.01062 -0.00006 -0.00011 -0.00294 -0.00304 -0.01366 D2 3.12739 -0.00005 0.00044 -0.00279 -0.00235 3.12504 D3 3.13172 0.00001 -0.00100 0.00132 0.00032 3.13204 D4 -0.01345 0.00003 -0.00045 0.00146 0.00100 -0.01245 D5 -0.00451 0.00004 -0.00073 0.00250 0.00177 -0.00274 D6 -3.13793 0.00005 -0.00045 0.00276 0.00231 -3.13563 D7 3.13634 -0.00003 0.00016 -0.00175 -0.00159 3.13475 D8 0.00291 -0.00002 0.00044 -0.00149 -0.00105 0.00186 D9 0.02102 0.00004 0.00089 0.00184 0.00273 0.02375 D10 -3.13414 0.00003 0.00047 0.00115 0.00162 -3.13252 D11 -3.11713 0.00002 0.00037 0.00170 0.00207 -3.11507 D12 0.01089 0.00002 -0.00006 0.00101 0.00095 0.01185 D13 -0.01696 -0.00000 -0.00085 -0.00041 -0.00127 -0.01822 D14 3.10541 -0.00005 -0.00142 -0.00166 -0.00308 3.10233 D15 3.13930 0.00000 -0.00038 0.00030 -0.00008 3.13921 D16 -0.02152 -0.00005 -0.00095 -0.00094 -0.00190 -0.02341 D17 2.88820 -0.00015 -0.02024 0.00111 -0.01912 2.86908 D18 -0.23960 0.00000 -0.01593 -0.00083 -0.01676 -0.25636 D19 -0.26810 -0.00016 -0.02070 0.00037 -0.02032 -0.28842 D20 2.88729 -0.00001 -0.01639 -0.00156 -0.01796 2.86933 D21 0.00256 -0.00001 0.00004 0.00007 0.00011 0.00267 D22 3.13764 -0.00004 0.00022 -0.00138 -0.00115 3.13648 D23 -3.11997 0.00004 0.00060 0.00133 0.00193 -3.11805 D24 0.01511 0.00002 0.00079 -0.00012 0.00067 0.01577 D25 0.00845 -0.00001 0.00077 -0.00110 -0.00034 0.00811 D26 -3.14129 -0.00002 0.00049 -0.00136 -0.00088 3.14101 D27 -3.12661 0.00002 0.00058 0.00035 0.00093 -3.12568 D28 0.00683 0.00001 0.00030 0.00009 0.00039 0.00722 D29 -3.13401 0.00019 0.00242 0.00155 0.00398 -3.13004 D30 -0.04217 0.00002 -0.00167 -0.00046 -0.00213 -0.04430 D31 -0.00782 0.00003 -0.00238 0.00372 0.00133 -0.00649 D32 3.08403 -0.00015 -0.00647 0.00170 -0.00477 3.07926 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.049246 0.001800 NO RMS Displacement 0.010593 0.001200 NO Predicted change in Energy=-5.973638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026218 -0.111408 0.036320 2 6 0 0.051803 -0.037341 1.429984 3 6 0 1.257674 0.082232 2.140361 4 6 0 2.444983 0.154511 1.389833 5 6 0 2.427597 0.087569 -0.004892 6 6 0 1.217276 -0.050945 -0.692151 7 1 0 1.204156 -0.102491 -1.778242 8 1 0 3.362307 0.151079 -0.558365 9 1 0 3.396234 0.284381 1.898266 10 6 0 1.181820 0.143905 3.666688 11 6 0 2.347814 -0.070021 4.375575 12 1 0 2.329218 -0.044371 5.463822 13 1 0 3.293505 -0.316318 3.904277 14 8 0 0.019957 0.374558 4.162860 15 1 0 -0.863724 -0.067219 2.012495 16 1 0 -0.924168 -0.212661 -0.484331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395865 0.000000 3 C 2.445601 1.404656 0.000000 4 C 2.784445 2.401194 1.406492 0.000000 5 C 2.409961 2.778286 2.443534 1.396439 0.000000 6 C 1.397478 2.421150 2.835929 2.425724 1.398709 7 H 2.163389 3.409527 3.923319 3.412096 2.162799 8 H 3.398829 3.866326 3.423060 2.153363 1.088140 9 H 3.870465 3.392347 2.161692 1.086393 2.144529 10 C 3.818399 2.512495 1.529455 2.603798 3.877581 11 C 4.921448 3.734869 2.491540 2.995749 4.384028 12 H 5.896277 4.632334 3.494228 4.080483 5.471190 13 H 5.067371 4.087615 2.723023 2.695199 4.024243 14 O 4.155061 2.763926 2.389121 3.690373 4.821748 15 H 2.167768 1.085542 2.130497 3.374080 3.863497 16 H 1.088377 2.155889 3.425844 3.872788 3.399166 6 7 8 9 10 6 C 0.000000 7 H 1.087392 0.000000 8 H 2.158674 2.491990 0.000000 9 H 3.401553 4.297859 2.460480 0.000000 10 C 4.363336 5.450547 4.754540 2.837372 0.000000 11 C 5.192334 6.259271 5.042009 2.713272 1.381242 12 H 6.255594 7.329163 6.113282 3.736280 2.140482 13 H 5.050575 6.058228 4.487580 2.096538 2.174275 14 O 5.018541 6.076725 5.788887 4.066419 1.284255 15 H 3.412615 4.318224 4.951396 4.275970 2.639162 16 H 2.157574 2.493213 4.302518 4.958800 4.668327 11 12 13 14 15 11 C 0.000000 12 H 1.088707 0.000000 13 H 1.084950 1.853640 0.000000 14 O 2.379457 2.683410 3.355636 0.000000 15 H 3.987246 4.701814 4.574215 2.366459 0.000000 16 H 5.860452 6.781841 6.087643 4.778345 2.501789 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851597 -1.186207 -0.116413 2 6 0 -0.455993 -1.175880 -0.091475 3 6 0 0.271152 0.021519 0.011248 4 6 0 -0.463481 1.216129 0.118212 5 6 0 -1.859806 1.213959 0.100489 6 6 0 -2.564565 0.012004 -0.022010 7 1 0 -3.651876 0.010728 -0.035227 8 1 0 -2.400558 2.153973 0.189980 9 1 0 0.059469 2.160986 0.236603 10 6 0 1.797796 -0.070895 0.018410 11 6 0 2.511260 1.089078 -0.212373 12 1 0 3.599470 1.058806 -0.225331 13 1 0 2.041819 2.041463 -0.435316 14 8 0 2.289206 -1.239581 0.223347 15 1 0 0.115172 -2.097265 -0.148250 16 1 0 -2.385738 -2.130280 -0.205767 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7853814 1.2310685 0.9368530 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.7915634945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.851597 -1.186207 -0.116413 2 C 2 1.9255 1.100 -0.455993 -1.175880 -0.091475 3 C 3 1.9255 1.100 0.271152 0.021519 0.011248 4 C 4 1.9255 1.100 -0.463481 1.216129 0.118212 5 C 5 1.9255 1.100 -1.859806 1.213959 0.100489 6 C 6 1.9255 1.100 -2.564565 0.012004 -0.022010 7 H 7 1.4430 1.100 -3.651876 0.010728 -0.035227 8 H 8 1.4430 1.100 -2.400558 2.153973 0.189980 9 H 9 1.4430 1.100 0.059469 2.160986 0.236603 10 C 10 1.9255 1.100 1.797796 -0.070895 0.018410 11 C 11 1.9255 1.100 2.511260 1.089078 -0.212373 12 H 12 1.4430 1.100 3.599470 1.058806 -0.225331 13 H 13 1.4430 1.100 2.041819 2.041463 -0.435316 14 O 14 1.7500 1.100 2.289206 -1.239581 0.223347 15 H 15 1.4430 1.100 0.115172 -2.097265 -0.148250 16 H 16 1.4430 1.100 -2.385738 -2.130280 -0.205767 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000004 0.000008 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1389 149. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1243 380. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -384.371153764 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000090352 0.000059070 -0.000000931 2 6 -0.000006453 -0.000043769 -0.000148282 3 6 -0.000474735 -0.000021879 0.000455605 4 6 0.000198520 -0.000023263 -0.000270480 5 6 0.000097089 0.000036480 0.000112223 6 6 -0.000086817 -0.000004647 0.000019725 7 1 -0.000012820 0.000005943 -0.000001049 8 1 -0.000003030 0.000015853 -0.000004727 9 1 -0.000052128 0.000002244 0.000090621 10 6 0.000162671 0.000055404 -0.000631913 11 6 0.000236713 0.000028688 0.000226861 12 1 -0.000053873 -0.000071291 -0.000018781 13 1 -0.000005672 -0.000041743 0.000026711 14 8 -0.000096527 -0.000030592 0.000113701 15 1 0.000019905 0.000019438 0.000029305 16 1 -0.000013196 0.000014062 0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631913 RMS 0.000157984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296575 RMS 0.000080693 Search for a local minimum. Step number 9 out of a maximum of 82 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 4 5 6 7 8 9 DE= -7.86D-06 DEPred=-5.97D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.4270D+00 1.1626D-01 Trust test= 1.32D+00 RLast= 3.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.01274 0.01582 0.01761 0.01765 Eigenvalues --- 0.01765 0.01766 0.01794 0.01838 0.02107 Eigenvalues --- 0.02277 0.03209 0.04057 0.14801 0.15711 Eigenvalues --- 0.15980 0.16001 0.16005 0.16039 0.16114 Eigenvalues --- 0.20904 0.22008 0.22415 0.23238 0.26317 Eigenvalues --- 0.28779 0.33237 0.34808 0.34812 0.34813 Eigenvalues --- 0.34830 0.34878 0.35183 0.36706 0.38263 Eigenvalues --- 0.39808 0.41560 0.41804 0.43078 0.50846 Eigenvalues --- 0.55553 0.68849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.46524789D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00249 0.03933 -0.01796 -0.06977 0.04591 Iteration 1 RMS(Cart)= 0.00215019 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63780 -0.00003 -0.00006 -0.00005 -0.00011 2.63769 R2 2.64085 -0.00004 -0.00007 -0.00015 -0.00023 2.64062 R3 2.05673 0.00001 -0.00001 0.00004 0.00003 2.05676 R4 2.65442 -0.00001 -0.00012 -0.00005 -0.00016 2.65425 R5 2.05138 -0.00000 -0.00007 -0.00002 -0.00009 2.05129 R6 2.65788 0.00018 -0.00010 0.00060 0.00049 2.65838 R7 2.89025 -0.00030 -0.00036 -0.00098 -0.00134 2.88891 R8 2.63889 -0.00010 -0.00005 -0.00029 -0.00034 2.63855 R9 2.05298 -0.00000 0.00001 -0.00007 -0.00006 2.05292 R10 2.64318 0.00007 -0.00010 0.00018 0.00008 2.64326 R11 2.05629 -0.00000 -0.00000 0.00001 0.00000 2.05629 R12 2.05487 0.00000 -0.00000 0.00001 0.00001 2.05488 R13 2.61017 0.00028 -0.00005 0.00049 0.00043 2.61060 R14 2.42689 0.00013 0.00007 0.00033 0.00041 2.42730 R15 2.05736 -0.00002 -0.00005 -0.00011 -0.00015 2.05720 R16 2.05026 -0.00001 0.00010 -0.00007 0.00003 2.05029 A1 2.09733 0.00004 0.00002 0.00019 0.00021 2.09754 A2 2.09273 -0.00003 -0.00001 -0.00017 -0.00017 2.09256 A3 2.09312 -0.00001 -0.00001 -0.00002 -0.00004 2.09308 A4 2.12373 -0.00002 -0.00007 -0.00003 -0.00010 2.12363 A5 2.11629 0.00005 0.00005 0.00045 0.00050 2.11680 A6 2.04316 -0.00003 0.00002 -0.00042 -0.00040 2.04276 A7 2.04790 -0.00003 0.00007 -0.00024 -0.00017 2.04773 A8 2.05505 0.00023 0.00025 0.00085 0.00110 2.05615 A9 2.18013 -0.00020 -0.00032 -0.00060 -0.00092 2.17921 A10 2.11763 0.00003 -0.00001 0.00028 0.00026 2.11789 A11 2.08928 -0.00012 -0.00014 -0.00068 -0.00082 2.08846 A12 2.07608 0.00009 0.00016 0.00040 0.00056 2.07665 A13 2.10165 -0.00005 -0.00003 -0.00024 -0.00028 2.10137 A14 2.08808 0.00003 0.00004 0.00019 0.00023 2.08831 A15 2.09343 0.00002 -0.00001 0.00005 0.00005 2.09347 A16 2.07791 0.00003 0.00002 0.00006 0.00009 2.07799 A17 2.10403 -0.00003 -0.00001 -0.00013 -0.00014 2.10388 A18 2.10122 0.00000 -0.00001 0.00007 0.00006 2.10128 A19 2.05337 0.00022 0.00003 0.00134 0.00137 2.05474 A20 2.02380 -0.00003 -0.00014 -0.00022 -0.00037 2.02343 A21 2.20588 -0.00019 0.00010 -0.00111 -0.00102 2.20486 A22 2.08856 -0.00007 -0.00000 -0.00068 -0.00068 2.08788 A23 2.15080 0.00006 -0.00012 0.00071 0.00058 2.15138 A24 2.04255 0.00001 0.00011 -0.00010 0.00001 2.04256 D1 -0.01366 0.00001 -0.00025 0.00117 0.00091 -0.01275 D2 3.12504 -0.00000 -0.00002 0.00063 0.00061 3.12565 D3 3.13204 0.00000 -0.00012 0.00043 0.00031 3.13235 D4 -0.01245 -0.00001 0.00012 -0.00011 0.00001 -0.01244 D5 -0.00274 -0.00001 0.00008 -0.00084 -0.00075 -0.00349 D6 -3.13563 -0.00001 0.00010 -0.00090 -0.00081 -3.13643 D7 3.13475 -0.00001 -0.00005 -0.00010 -0.00015 3.13460 D8 0.00186 -0.00000 -0.00004 -0.00016 -0.00021 0.00166 D9 0.02375 -0.00000 0.00030 -0.00094 -0.00064 0.02311 D10 -3.13252 -0.00001 0.00021 -0.00057 -0.00036 -3.13288 D11 -3.11507 0.00001 0.00007 -0.00043 -0.00036 -3.11542 D12 0.01185 0.00001 -0.00002 -0.00005 -0.00008 0.01177 D13 -0.01822 0.00000 -0.00018 0.00042 0.00023 -0.01799 D14 3.10233 -0.00000 0.00003 0.00043 0.00047 3.10280 D15 3.13921 -0.00000 -0.00009 -0.00000 -0.00009 3.13913 D16 -0.02341 -0.00000 0.00013 0.00001 0.00014 -0.02327 D17 2.86908 -0.00001 0.00351 -0.00016 0.00335 2.87243 D18 -0.25636 0.00003 0.00462 -0.00031 0.00431 -0.25205 D19 -0.28842 -0.00001 0.00341 0.00025 0.00367 -0.28475 D20 2.86933 0.00003 0.00452 0.00010 0.00462 2.87395 D21 0.00267 -0.00000 0.00002 -0.00013 -0.00010 0.00256 D22 3.13648 -0.00000 0.00008 0.00007 0.00014 3.13663 D23 -3.11805 0.00000 -0.00019 -0.00013 -0.00032 -3.11836 D24 0.01577 0.00000 -0.00013 0.00006 -0.00007 0.01570 D25 0.00811 0.00001 0.00003 0.00033 0.00036 0.00847 D26 3.14101 0.00001 0.00002 0.00040 0.00041 3.14142 D27 -3.12568 0.00001 -0.00003 0.00014 0.00011 -3.12557 D28 0.00722 0.00000 -0.00004 0.00020 0.00016 0.00738 D29 -3.13004 0.00007 0.00080 0.00157 0.00237 -3.12767 D30 -0.04430 -0.00000 0.00052 -0.00005 0.00047 -0.04382 D31 -0.00649 0.00003 -0.00043 0.00175 0.00131 -0.00518 D32 3.07926 -0.00005 -0.00071 0.00013 -0.00058 3.07867 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009810 0.001800 NO RMS Displacement 0.002150 0.001200 NO Predicted change in Energy=-1.125396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026062 -0.110018 0.035989 2 6 0 0.051214 -0.036910 1.429651 3 6 0 1.256898 0.081665 2.140343 4 6 0 2.444568 0.153138 1.389818 5 6 0 2.427629 0.086677 -0.004757 6 6 0 1.217221 -0.050690 -0.692178 7 1 0 1.204119 -0.102284 -1.778272 8 1 0 3.362482 0.149398 -0.558082 9 1 0 3.395453 0.281803 1.899170 10 6 0 1.182386 0.142928 3.666043 11 6 0 2.348885 -0.067740 4.375523 12 1 0 2.328661 -0.044040 5.463703 13 1 0 3.295810 -0.311132 3.905152 14 8 0 0.019811 0.369367 4.163043 15 1 0 -0.864205 -0.066479 2.012257 16 1 0 -0.924322 -0.210225 -0.484903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395804 0.000000 3 C 2.445405 1.404570 0.000000 4 C 2.784111 2.401218 1.406754 0.000000 5 C 2.409954 2.778516 2.443786 1.396260 0.000000 6 C 1.397357 2.421140 2.835889 2.425414 1.398752 7 H 2.163197 3.409433 3.923285 3.411854 2.162878 8 H 3.398812 3.866561 3.423386 2.153345 1.088142 9 H 3.870112 3.392044 2.161397 1.086360 2.144690 10 C 3.818162 2.512636 1.528747 2.602770 3.876670 11 C 4.922281 3.736095 2.492145 2.995393 4.383708 12 H 5.896303 4.632536 3.494166 4.080300 5.470917 13 H 5.069726 4.090319 2.725069 2.695749 4.024845 14 O 4.154806 2.763598 2.388403 3.690118 4.821624 15 H 2.167973 1.085493 2.130125 3.373965 3.863674 16 H 1.088393 2.155742 3.425614 3.872470 3.399157 6 7 8 9 10 6 C 0.000000 7 H 1.087398 0.000000 8 H 2.158741 2.492136 0.000000 9 H 3.401519 4.298029 2.461037 0.000000 10 C 4.362659 5.449878 4.753535 2.835277 0.000000 11 C 5.192548 6.259463 5.041328 2.711053 1.381472 12 H 6.255414 7.328996 6.112945 3.734985 2.140206 13 H 5.052109 6.059711 4.487425 2.094150 2.174835 14 O 5.018307 6.076533 5.788856 4.065433 1.284470 15 H 3.412705 4.318259 4.951579 4.275369 2.639582 16 H 2.157457 2.492933 4.302485 4.958462 4.668328 11 12 13 14 15 11 C 0.000000 12 H 1.088625 0.000000 13 H 1.084968 1.853591 0.000000 14 O 2.379243 2.682053 3.355854 0.000000 15 H 3.988606 4.701847 4.576967 2.365866 0.000000 16 H 5.861563 6.781992 6.090342 4.778149 2.502016 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852045 -1.185908 -0.114593 2 6 0 -0.456486 -1.176351 -0.090187 3 6 0 0.271209 0.020720 0.011283 4 6 0 -0.463176 1.215924 0.116749 5 6 0 -1.859324 1.214544 0.099071 6 6 0 -2.564473 0.012626 -0.022026 7 1 0 -3.651785 0.011639 -0.035627 8 1 0 -2.399744 2.154877 0.187232 9 1 0 0.060849 2.160328 0.233692 10 6 0 1.797201 -0.070726 0.018576 11 6 0 2.511742 1.089451 -0.209201 12 1 0 3.599795 1.057284 -0.223766 13 1 0 2.043653 2.043071 -0.429784 14 8 0 2.288922 -1.240149 0.219878 15 1 0 0.114569 -2.097798 -0.146117 16 1 0 -2.386602 -2.129882 -0.202690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7857552 1.2313028 0.9367841 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8039013714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.852045 -1.185908 -0.114593 2 C 2 1.9255 1.100 -0.456486 -1.176351 -0.090187 3 C 3 1.9255 1.100 0.271209 0.020720 0.011283 4 C 4 1.9255 1.100 -0.463176 1.215924 0.116749 5 C 5 1.9255 1.100 -1.859324 1.214544 0.099071 6 C 6 1.9255 1.100 -2.564473 0.012626 -0.022026 7 H 7 1.4430 1.100 -3.651785 0.011639 -0.035627 8 H 8 1.4430 1.100 -2.399744 2.154877 0.187232 9 H 9 1.4430 1.100 0.060849 2.160328 0.233692 10 C 10 1.9255 1.100 1.797201 -0.070726 0.018576 11 C 11 1.9255 1.100 2.511742 1.089451 -0.209201 12 H 12 1.4430 1.100 3.599795 1.057284 -0.223766 13 H 13 1.4430 1.100 2.043653 2.043071 -0.429784 14 O 14 1.7500 1.100 2.288922 -1.240149 0.219878 15 H 15 1.4430 1.100 0.114569 -2.097798 -0.146117 16 H 16 1.4430 1.100 -2.386602 -2.129882 -0.202690 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 0.000001 0.000101 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1302 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 686 349. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -384.371154885 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000010390 -0.000021627 -0.000041862 2 6 0.000010885 0.000011848 0.000017321 3 6 -0.000037498 0.000013097 0.000114025 4 6 0.000085085 -0.000010179 -0.000069534 5 6 0.000080626 0.000004547 0.000062446 6 6 -0.000055595 0.000028468 -0.000048044 7 1 -0.000004024 0.000025603 0.000000683 8 1 -0.000003624 0.000010650 0.000002279 9 1 -0.000004512 0.000018907 0.000016530 10 6 -0.000076904 -0.000079165 -0.000187366 11 6 0.000100604 0.000022260 0.000006054 12 1 -0.000025547 -0.000031793 0.000020813 13 1 -0.000023526 -0.000038589 0.000025798 14 8 0.000002574 0.000013021 0.000071981 15 1 -0.000035605 0.000021195 0.000009657 16 1 -0.000002549 0.000011757 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187366 RMS 0.000049537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091627 RMS 0.000027018 Search for a local minimum. Step number 10 out of a maximum of 82 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 4 5 6 7 8 9 10 DE= -1.12D-06 DEPred=-1.13D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-03 DXNew= 1.4270D+00 2.7965D-02 Trust test= 9.96D-01 RLast= 9.32D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.01275 0.01519 0.01764 0.01765 Eigenvalues --- 0.01765 0.01778 0.01794 0.01840 0.02048 Eigenvalues --- 0.02509 0.03173 0.04644 0.13416 0.15574 Eigenvalues --- 0.15992 0.16001 0.16005 0.16034 0.16268 Eigenvalues --- 0.19582 0.22012 0.22214 0.23319 0.26871 Eigenvalues --- 0.28718 0.32590 0.34809 0.34812 0.34813 Eigenvalues --- 0.34838 0.34905 0.35323 0.36309 0.38267 Eigenvalues --- 0.39638 0.41494 0.41889 0.43105 0.51516 Eigenvalues --- 0.56021 0.68936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-6.74511948D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02586 0.26696 -0.19528 -0.07349 0.00010 RFO-DIIS coefs: -0.02415 Iteration 1 RMS(Cart)= 0.00338263 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63769 0.00004 -0.00014 0.00016 0.00002 2.63771 R2 2.64062 0.00001 -0.00014 0.00015 0.00000 2.64063 R3 2.05676 0.00000 -0.00001 0.00001 0.00000 2.05677 R4 2.65425 0.00002 -0.00020 0.00017 -0.00002 2.65423 R5 2.05129 0.00004 -0.00016 0.00022 0.00006 2.05134 R6 2.65838 0.00008 -0.00011 0.00026 0.00015 2.65853 R7 2.88891 -0.00007 -0.00031 -0.00021 -0.00051 2.88840 R8 2.63855 -0.00002 -0.00009 0.00001 -0.00007 2.63848 R9 2.05292 0.00000 -0.00002 0.00005 0.00003 2.05295 R10 2.64326 0.00009 -0.00024 0.00036 0.00013 2.64338 R11 2.05629 -0.00000 0.00001 -0.00002 -0.00001 2.05628 R12 2.05488 -0.00000 0.00001 -0.00001 -0.00000 2.05488 R13 2.61060 0.00008 0.00013 0.00007 0.00019 2.61080 R14 2.42730 0.00003 -0.00003 0.00010 0.00007 2.42736 R15 2.05720 0.00002 -0.00009 0.00012 0.00002 2.05723 R16 2.05029 -0.00002 0.00013 -0.00012 0.00000 2.05030 A1 2.09754 -0.00000 0.00008 -0.00005 0.00002 2.09756 A2 2.09256 -0.00000 -0.00001 -0.00002 -0.00003 2.09253 A3 2.09308 0.00001 -0.00006 0.00007 0.00001 2.09309 A4 2.12363 -0.00000 -0.00007 -0.00003 -0.00009 2.12353 A5 2.11680 -0.00001 0.00007 -0.00013 -0.00006 2.11674 A6 2.04276 0.00001 -0.00000 0.00015 0.00015 2.04291 A7 2.04773 0.00001 -0.00004 0.00012 0.00008 2.04781 A8 2.05615 0.00000 0.00057 -0.00017 0.00040 2.05655 A9 2.17921 -0.00001 -0.00054 0.00005 -0.00049 2.17872 A10 2.11789 -0.00001 0.00009 -0.00010 -0.00001 2.11788 A11 2.08846 -0.00001 -0.00049 0.00006 -0.00042 2.08804 A12 2.07665 0.00002 0.00039 0.00003 0.00043 2.07707 A13 2.10137 -0.00000 -0.00010 0.00002 -0.00008 2.10129 A14 2.08831 0.00000 0.00010 -0.00002 0.00008 2.08840 A15 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A16 2.07799 0.00001 0.00002 0.00005 0.00007 2.07806 A17 2.10388 -0.00001 -0.00003 -0.00007 -0.00010 2.10378 A18 2.10128 0.00000 0.00001 0.00002 0.00003 2.10131 A19 2.05474 0.00002 -0.00009 -0.00001 -0.00010 2.05464 A20 2.02343 0.00007 -0.00030 0.00049 0.00019 2.02362 A21 2.20486 -0.00009 0.00039 -0.00048 -0.00009 2.20478 A22 2.08788 -0.00004 0.00009 -0.00026 -0.00019 2.08770 A23 2.15138 0.00003 -0.00039 0.00027 -0.00013 2.15126 A24 2.04256 0.00000 0.00018 -0.00002 0.00015 2.04271 D1 -0.01275 -0.00001 -0.00079 0.00008 -0.00072 -0.01346 D2 3.12565 -0.00001 -0.00030 -0.00028 -0.00058 3.12508 D3 3.13235 -0.00000 -0.00007 -0.00040 -0.00047 3.13188 D4 -0.01244 -0.00000 0.00042 -0.00075 -0.00033 -0.01277 D5 -0.00349 0.00001 0.00029 -0.00012 0.00017 -0.00332 D6 -3.13643 0.00001 0.00044 -0.00019 0.00026 -3.13618 D7 3.13460 0.00000 -0.00043 0.00036 -0.00008 3.13452 D8 0.00166 0.00000 -0.00028 0.00029 0.00001 0.00167 D9 0.02311 0.00001 0.00099 -0.00009 0.00090 0.02401 D10 -3.13288 0.00001 0.00058 0.00013 0.00072 -3.13217 D11 -3.11542 0.00001 0.00051 0.00026 0.00077 -3.11466 D12 0.01177 0.00001 0.00011 0.00048 0.00058 0.01236 D13 -0.01799 -0.00000 -0.00071 0.00014 -0.00057 -0.01856 D14 3.10280 -0.00001 -0.00096 -0.00018 -0.00114 3.10166 D15 3.13913 -0.00000 -0.00029 -0.00009 -0.00038 3.13874 D16 -0.02327 -0.00001 -0.00054 -0.00042 -0.00096 -0.02423 D17 2.87243 -0.00000 -0.00539 -0.00001 -0.00540 2.86703 D18 -0.25205 -0.00002 -0.00537 -0.00021 -0.00558 -0.25763 D19 -0.28475 -0.00000 -0.00582 0.00023 -0.00559 -0.29034 D20 2.87395 -0.00002 -0.00580 0.00003 -0.00577 2.86818 D21 0.00256 -0.00000 0.00025 -0.00019 0.00006 0.00262 D22 3.13663 -0.00001 -0.00005 -0.00007 -0.00012 3.13651 D23 -3.11836 0.00001 0.00050 0.00013 0.00064 -3.11773 D24 0.01570 0.00001 0.00021 0.00025 0.00046 0.01616 D25 0.00847 -0.00000 -0.00002 0.00017 0.00015 0.00862 D26 3.14142 -0.00000 -0.00018 0.00024 0.00007 3.14149 D27 -3.12557 0.00000 0.00028 0.00005 0.00033 -3.12524 D28 0.00738 0.00000 0.00012 0.00012 0.00025 0.00763 D29 -3.12767 0.00000 0.00101 -0.00016 0.00084 -3.12683 D30 -0.04382 -0.00003 -0.00219 -0.00027 -0.00246 -0.04628 D31 -0.00518 0.00002 0.00098 0.00007 0.00105 -0.00413 D32 3.07867 -0.00001 -0.00222 -0.00004 -0.00226 3.07641 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016517 0.001800 NO RMS Displacement 0.003382 0.001200 NO Predicted change in Energy=-2.994770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026299 -0.111970 0.036199 2 6 0 0.051209 -0.037215 1.429787 3 6 0 1.256757 0.083178 2.140379 4 6 0 2.444433 0.155874 1.389836 5 6 0 2.427688 0.088167 -0.004643 6 6 0 1.217420 -0.051653 -0.691953 7 1 0 1.204350 -0.104291 -1.777995 8 1 0 3.362412 0.151987 -0.558046 9 1 0 3.394816 0.287031 1.899521 10 6 0 1.182834 0.145237 3.665803 11 6 0 2.348736 -0.070165 4.375044 12 1 0 2.328593 -0.046794 5.463244 13 1 0 3.293925 -0.319872 3.904487 14 8 0 0.021431 0.376948 4.163202 15 1 0 -0.864312 -0.066992 2.012280 16 1 0 -0.923917 -0.214009 -0.484646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395814 0.000000 3 C 2.445339 1.404557 0.000000 4 C 2.784142 2.401334 1.406832 0.000000 5 C 2.410061 2.778662 2.443813 1.396221 0.000000 6 C 1.397359 2.421165 2.835812 2.425381 1.398819 7 H 2.163138 3.409414 3.923206 3.411839 2.162955 8 H 3.398889 3.866697 3.423450 2.153356 1.088135 9 H 3.870152 3.391975 2.161218 1.086374 2.144930 10 C 3.818082 2.512694 1.528475 2.602263 3.876221 11 C 4.921487 3.735539 2.491919 2.995283 4.383259 12 H 5.895559 4.631991 3.493874 4.080091 5.470449 13 H 5.067964 4.088917 2.724809 2.696561 4.024694 14 O 4.155865 2.764773 2.388335 3.689359 4.821244 15 H 2.167973 1.085524 2.130233 3.374152 3.863847 16 H 1.088394 2.155732 3.425553 3.872503 3.399260 6 7 8 9 10 6 C 0.000000 7 H 1.087396 0.000000 8 H 2.158794 2.492225 0.000000 9 H 3.401690 4.298302 2.461488 0.000000 10 C 4.362338 5.449556 4.753052 2.834205 0.000000 11 C 5.191789 6.258648 5.041058 2.711104 1.381574 12 H 6.254692 7.328217 6.112628 3.734754 2.140195 13 H 5.050849 6.058334 4.487933 2.097236 2.174857 14 O 5.018627 6.076900 5.788172 4.063503 1.284504 15 H 3.412729 4.318211 4.951739 4.275303 2.640073 16 H 2.157466 2.492852 4.302552 4.958502 4.668370 11 12 13 14 15 11 C 0.000000 12 H 1.088637 0.000000 13 H 1.084970 1.853688 0.000000 14 O 2.379313 2.681914 3.355846 0.000000 15 H 3.988275 4.701510 4.575514 2.368140 0.000000 16 H 5.860677 6.781163 6.088176 4.779686 2.501961 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852108 -1.185689 -0.117088 2 6 0 -0.456553 -1.176494 -0.091831 3 6 0 0.271246 0.020331 0.011613 4 6 0 -0.462969 1.215532 0.119296 5 6 0 -1.859073 1.214458 0.101172 6 6 0 -2.564350 0.012805 -0.022550 7 1 0 -3.651655 0.011940 -0.036573 8 1 0 -2.399417 2.154650 0.191194 9 1 0 0.061605 2.159319 0.238866 10 6 0 1.796995 -0.070639 0.018797 11 6 0 2.511073 1.089038 -0.213562 12 1 0 3.599124 1.056886 -0.229096 13 1 0 2.042495 2.041109 -0.439736 14 8 0 2.289349 -1.239064 0.224519 15 1 0 0.114284 -2.098052 -0.148735 16 1 0 -2.386797 -2.129403 -0.207161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7854497 1.2311555 0.9370127 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8034062492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.852108 -1.185689 -0.117088 2 C 2 1.9255 1.100 -0.456553 -1.176494 -0.091831 3 C 3 1.9255 1.100 0.271246 0.020331 0.011613 4 C 4 1.9255 1.100 -0.462969 1.215532 0.119296 5 C 5 1.9255 1.100 -1.859073 1.214458 0.101172 6 C 6 1.9255 1.100 -2.564350 0.012805 -0.022550 7 H 7 1.4430 1.100 -3.651655 0.011940 -0.036573 8 H 8 1.4430 1.100 -2.399417 2.154650 0.191194 9 H 9 1.4430 1.100 0.061605 2.159319 0.238866 10 C 10 1.9255 1.100 1.796995 -0.070639 0.018797 11 C 11 1.9255 1.100 2.511073 1.089038 -0.213562 12 H 12 1.4430 1.100 3.599124 1.056886 -0.229096 13 H 13 1.4430 1.100 2.042495 2.041109 -0.439736 14 O 14 1.7500 1.100 2.289349 -1.239064 0.224519 15 H 15 1.4430 1.100 0.114284 -2.098052 -0.148735 16 H 16 1.4430 1.100 -2.386797 -2.129403 -0.207161 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000033 -0.000013 -0.000013 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1304 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1039 499. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -384.371155486 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000019831 0.000009796 -0.000032657 2 6 0.000007564 -0.000004362 0.000037110 3 6 0.000026291 0.000006440 0.000022065 4 6 0.000031958 -0.000002066 -0.000003854 5 6 0.000030257 0.000008901 0.000022167 6 6 -0.000018311 0.000012420 -0.000029246 7 1 0.000003652 0.000024536 -0.000000045 8 1 -0.000000695 0.000012563 0.000000210 9 1 0.000002059 -0.000007284 0.000008079 10 6 -0.000069683 -0.000030333 -0.000058776 11 6 0.000044326 -0.000005337 -0.000016999 12 1 -0.000012645 -0.000019714 0.000016476 13 1 -0.000008790 -0.000013188 0.000008572 14 8 0.000009178 -0.000011991 0.000037743 15 1 -0.000026227 0.000002270 -0.000007945 16 1 0.000000895 0.000017350 -0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069683 RMS 0.000022534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057303 RMS 0.000013775 Search for a local minimum. Step number 11 out of a maximum of 82 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 4 5 6 7 8 9 10 11 DE= -6.01D-07 DEPred=-2.99D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.21D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00426 0.01276 0.01599 0.01765 0.01765 Eigenvalues --- 0.01768 0.01779 0.01797 0.01886 0.01994 Eigenvalues --- 0.02633 0.03160 0.04121 0.12870 0.15617 Eigenvalues --- 0.15992 0.16002 0.16009 0.16032 0.16280 Eigenvalues --- 0.19804 0.22022 0.22180 0.23269 0.26164 Eigenvalues --- 0.28844 0.32974 0.34811 0.34813 0.34815 Eigenvalues --- 0.34844 0.34921 0.35113 0.36602 0.38285 Eigenvalues --- 0.39983 0.41310 0.41970 0.42962 0.48560 Eigenvalues --- 0.55489 0.68971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.66566767D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85982 0.17478 -0.03454 0.01654 -0.04124 RFO-DIIS coefs: 0.01969 0.00495 Iteration 1 RMS(Cart)= 0.00176721 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63771 0.00003 -0.00002 0.00009 0.00008 2.63778 R2 2.64063 0.00001 -0.00003 0.00003 -0.00000 2.64062 R3 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R4 2.65423 0.00002 -0.00002 0.00005 0.00003 2.65426 R5 2.05134 0.00002 -0.00003 0.00007 0.00004 2.05139 R6 2.65853 0.00002 0.00001 0.00008 0.00009 2.65861 R7 2.88840 -0.00001 -0.00010 0.00005 -0.00005 2.88835 R8 2.63848 0.00000 -0.00003 0.00001 -0.00002 2.63846 R9 2.05295 0.00000 -0.00001 -0.00001 -0.00001 2.05294 R10 2.64338 0.00004 -0.00002 0.00011 0.00009 2.64347 R11 2.05628 -0.00000 0.00000 -0.00001 -0.00000 2.05627 R12 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R13 2.61080 0.00003 -0.00002 0.00005 0.00003 2.61083 R14 2.42736 0.00000 0.00002 -0.00002 0.00000 2.42737 R15 2.05723 0.00002 -0.00002 0.00005 0.00003 2.05726 R16 2.05030 -0.00001 0.00002 -0.00006 -0.00004 2.05026 A1 2.09756 -0.00000 0.00002 -0.00003 -0.00001 2.09755 A2 2.09253 0.00000 -0.00001 0.00001 -0.00000 2.09253 A3 2.09309 0.00000 -0.00001 0.00002 0.00001 2.09310 A4 2.12353 -0.00000 -0.00000 0.00002 0.00002 2.12355 A5 2.11674 -0.00002 0.00007 -0.00010 -0.00003 2.11670 A6 2.04291 0.00002 -0.00006 0.00008 0.00002 2.04292 A7 2.04781 0.00001 -0.00002 0.00001 -0.00001 2.04780 A8 2.05655 0.00000 0.00006 -0.00016 -0.00010 2.05645 A9 2.17872 -0.00001 -0.00004 0.00016 0.00012 2.17884 A10 2.11788 -0.00001 0.00002 -0.00003 -0.00001 2.11787 A11 2.08804 0.00000 0.00001 0.00007 0.00008 2.08811 A12 2.07707 0.00001 -0.00002 -0.00004 -0.00006 2.07701 A13 2.10129 0.00001 -0.00001 0.00004 0.00003 2.10132 A14 2.08840 0.00000 0.00001 -0.00001 0.00000 2.08840 A15 2.09347 -0.00001 0.00000 -0.00004 -0.00004 2.09343 A16 2.07806 0.00000 -0.00000 -0.00001 -0.00001 2.07805 A17 2.10378 0.00000 0.00001 0.00001 0.00002 2.10380 A18 2.10131 -0.00000 -0.00000 0.00000 -0.00000 2.10131 A19 2.05464 -0.00002 0.00019 -0.00004 0.00015 2.05479 A20 2.02362 0.00006 -0.00007 0.00019 0.00012 2.02374 A21 2.20478 -0.00003 -0.00012 -0.00014 -0.00026 2.20451 A22 2.08770 -0.00002 -0.00004 -0.00013 -0.00017 2.08753 A23 2.15126 0.00001 0.00009 0.00015 0.00024 2.15150 A24 2.04271 0.00000 -0.00002 -0.00004 -0.00005 2.04266 D1 -0.01346 0.00000 0.00013 0.00004 0.00017 -0.01329 D2 3.12508 -0.00000 0.00006 -0.00013 -0.00007 3.12501 D3 3.13188 0.00001 0.00017 0.00009 0.00026 3.13214 D4 -0.01277 -0.00000 0.00010 -0.00008 0.00002 -0.01275 D5 -0.00332 0.00000 0.00003 0.00010 0.00013 -0.00320 D6 -3.13618 0.00000 -0.00001 0.00010 0.00009 -3.13609 D7 3.13452 -0.00000 -0.00001 0.00005 0.00003 3.13455 D8 0.00167 -0.00000 -0.00006 0.00005 -0.00000 0.00167 D9 0.02401 -0.00001 -0.00022 -0.00016 -0.00038 0.02363 D10 -3.13217 -0.00001 -0.00014 -0.00022 -0.00037 -3.13254 D11 -3.11466 0.00000 -0.00015 0.00001 -0.00015 -3.11480 D12 0.01236 -0.00000 -0.00008 -0.00006 -0.00014 0.01222 D13 -0.01856 0.00000 0.00016 0.00014 0.00030 -0.01826 D14 3.10166 0.00000 0.00032 -0.00001 0.00031 3.10197 D15 3.13874 0.00001 0.00008 0.00021 0.00029 3.13904 D16 -0.02423 0.00000 0.00024 0.00006 0.00031 -0.02392 D17 2.86703 0.00002 0.00316 0.00007 0.00323 2.87026 D18 -0.25763 0.00001 0.00286 0.00005 0.00291 -0.25473 D19 -0.29034 0.00002 0.00324 -0.00000 0.00323 -0.28711 D20 2.86818 0.00000 0.00293 -0.00002 0.00291 2.87109 D21 0.00262 0.00000 -0.00001 -0.00001 -0.00002 0.00260 D22 3.13651 -0.00000 0.00001 -0.00011 -0.00010 3.13640 D23 -3.11773 0.00000 -0.00017 0.00014 -0.00003 -3.11776 D24 0.01616 -0.00000 -0.00015 0.00004 -0.00012 0.01604 D25 0.00862 -0.00000 -0.00008 -0.00012 -0.00020 0.00842 D26 3.14149 -0.00000 -0.00004 -0.00012 -0.00016 3.14133 D27 -3.12524 -0.00000 -0.00010 -0.00001 -0.00012 -3.12536 D28 0.00763 -0.00000 -0.00006 -0.00002 -0.00008 0.00755 D29 -3.12683 -0.00001 -0.00023 -0.00005 -0.00027 -3.12710 D30 -0.04628 -0.00001 0.00055 -0.00025 0.00030 -0.04598 D31 -0.00413 0.00001 0.00011 -0.00002 0.00009 -0.00404 D32 3.07641 0.00001 0.00089 -0.00023 0.00066 3.07707 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008048 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-7.879860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026145 -0.111062 0.036028 2 6 0 0.051118 -0.037140 1.429701 3 6 0 1.256740 0.082224 2.140374 4 6 0 2.444523 0.154294 1.389853 5 6 0 2.427713 0.087326 -0.004651 6 6 0 1.217305 -0.051124 -0.692089 7 1 0 1.204210 -0.103031 -1.778164 8 1 0 3.362476 0.150725 -0.558032 9 1 0 3.395050 0.284356 1.899537 10 6 0 1.182652 0.143903 3.665779 11 6 0 2.349004 -0.068612 4.375183 12 1 0 2.328511 -0.045109 5.463389 13 1 0 3.295051 -0.315613 3.904972 14 8 0 0.020788 0.372967 4.163330 15 1 0 -0.864462 -0.066578 2.012161 16 1 0 -0.924153 -0.212067 -0.484870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395856 0.000000 3 C 2.445403 1.404574 0.000000 4 C 2.784207 2.401380 1.406878 0.000000 5 C 2.410091 2.778680 2.443836 1.396212 0.000000 6 C 1.397358 2.421194 2.835874 2.425436 1.398866 7 H 2.163145 3.409452 3.923266 3.411880 2.162994 8 H 3.398903 3.866713 3.423479 2.153347 1.088132 9 H 3.870212 3.392048 2.161302 1.086368 2.144877 10 C 3.818063 2.512606 1.528448 2.602358 3.876266 11 C 4.921965 3.735925 2.492020 2.995164 4.383316 12 H 5.895887 4.632194 3.493899 4.080063 5.470543 13 H 5.069154 4.089941 2.725215 2.696300 4.024896 14 O 4.155591 2.764387 2.388402 3.689782 4.821509 15 H 2.168009 1.085547 2.130277 3.374231 3.863888 16 H 1.088394 2.155768 3.425610 3.872568 3.399301 6 7 8 9 10 6 C 0.000000 7 H 1.087394 0.000000 8 H 2.158812 2.492233 0.000000 9 H 3.401712 4.298295 2.461416 0.000000 10 C 4.362367 5.449583 4.753132 2.834438 0.000000 11 C 5.192137 6.259027 5.041016 2.710649 1.381591 12 H 6.254975 7.328540 6.112687 3.734580 2.140121 13 H 5.051727 6.059278 4.487808 2.095646 2.174994 14 O 5.018625 6.076876 5.788570 4.064266 1.284507 15 H 3.412764 4.318252 4.951779 4.275427 2.639967 16 H 2.157472 2.492875 4.302575 4.958563 4.668322 11 12 13 14 15 11 C 0.000000 12 H 1.088652 0.000000 13 H 1.084948 1.853655 0.000000 14 O 2.379173 2.681515 3.355845 0.000000 15 H 3.988764 4.701755 4.576713 2.367360 0.000000 16 H 5.861250 6.781554 6.089591 4.779220 2.501978 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852196 -1.185784 -0.115795 2 6 0 -0.456592 -1.176525 -0.090985 3 6 0 0.271233 0.020403 0.011303 4 6 0 -0.463002 1.215751 0.117826 5 6 0 -1.859101 1.214612 0.100050 6 6 0 -2.564433 0.012782 -0.022165 7 1 0 -3.651742 0.011891 -0.035760 8 1 0 -2.399456 2.154875 0.189241 9 1 0 0.061507 2.159718 0.236189 10 6 0 1.796944 -0.070738 0.018558 11 6 0 2.511366 1.089298 -0.211037 12 1 0 3.599428 1.056781 -0.226128 13 1 0 2.043309 2.042145 -0.434907 14 8 0 2.289287 -1.239555 0.222086 15 1 0 0.114233 -2.098164 -0.147136 16 1 0 -2.386885 -2.129608 -0.204722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7855425 1.2312249 0.9368780 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8002539635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.852196 -1.185784 -0.115795 2 C 2 1.9255 1.100 -0.456592 -1.176525 -0.090985 3 C 3 1.9255 1.100 0.271233 0.020403 0.011303 4 C 4 1.9255 1.100 -0.463002 1.215751 0.117826 5 C 5 1.9255 1.100 -1.859101 1.214612 0.100050 6 C 6 1.9255 1.100 -2.564433 0.012782 -0.022165 7 H 7 1.4430 1.100 -3.651742 0.011891 -0.035760 8 H 8 1.4430 1.100 -2.399456 2.154875 0.189241 9 H 9 1.4430 1.100 0.061507 2.159718 0.236189 10 C 10 1.9255 1.100 1.796944 -0.070738 0.018558 11 C 11 1.9255 1.100 2.511366 1.089298 -0.211037 12 H 12 1.4430 1.100 3.599428 1.056781 -0.226128 13 H 13 1.4430 1.100 2.043309 2.042145 -0.434907 14 O 14 1.7500 1.100 2.289287 -1.239555 0.222086 15 H 15 1.4430 1.100 0.114233 -2.098164 -0.147136 16 H 16 1.4430 1.100 -2.386885 -2.129608 -0.204722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 0.000004 0.000016 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1401 1343. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1401 1343. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -384.371155385 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001687 0.000015235 -0.000012798 2 6 0.000006208 0.000002464 0.000013982 3 6 0.000012411 0.000005963 -0.000006178 4 6 0.000002517 -0.000000878 -0.000002430 5 6 0.000006049 0.000012416 0.000012350 6 6 -0.000007199 0.000009745 -0.000005629 7 1 0.000004893 0.000020798 -0.000000377 8 1 0.000001708 0.000009639 0.000001190 9 1 0.000001287 -0.000003809 -0.000000512 10 6 -0.000021410 -0.000015483 -0.000003948 11 6 0.000013309 -0.000012426 -0.000007478 12 1 -0.000006208 -0.000024647 0.000005675 13 1 -0.000004832 -0.000022429 0.000005057 14 8 -0.000005245 -0.000012134 0.000009236 15 1 -0.000003248 0.000000325 -0.000005790 16 1 0.000001447 0.000015220 -0.000002350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024647 RMS 0.000010048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013923 RMS 0.000004199 Search for a local minimum. Step number 12 out of a maximum of 82 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 4 5 6 7 8 9 10 11 12 DE= 1.00D-07 DEPred=-7.88D-08 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.30D-03 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00420 0.01300 0.01577 0.01764 0.01765 Eigenvalues --- 0.01771 0.01778 0.01805 0.01900 0.02016 Eigenvalues --- 0.02718 0.03173 0.04519 0.13022 0.15615 Eigenvalues --- 0.15948 0.16001 0.16003 0.16031 0.16061 Eigenvalues --- 0.20538 0.22011 0.22113 0.23257 0.25017 Eigenvalues --- 0.28945 0.33050 0.34780 0.34811 0.34813 Eigenvalues --- 0.34826 0.34925 0.35038 0.36602 0.38268 Eigenvalues --- 0.39937 0.41021 0.41864 0.42789 0.48011 Eigenvalues --- 0.55720 0.68940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.12218201D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.91213 0.21985 -0.11517 -0.04511 0.02605 RFO-DIIS coefs: 0.00224 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031352 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63778 0.00001 0.00001 0.00002 0.00002 2.63781 R2 2.64062 -0.00000 0.00001 -0.00002 -0.00000 2.64062 R3 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R4 2.65426 -0.00000 0.00000 -0.00000 -0.00000 2.65426 R5 2.05139 0.00000 0.00002 -0.00001 0.00000 2.05139 R6 2.65861 0.00000 0.00002 -0.00001 0.00001 2.65862 R7 2.88835 0.00001 -0.00006 0.00005 -0.00001 2.88834 R8 2.63846 -0.00000 -0.00000 -0.00001 -0.00001 2.63845 R9 2.05294 -0.00000 0.00001 -0.00000 0.00000 2.05294 R10 2.64347 0.00001 0.00003 -0.00000 0.00002 2.64349 R11 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R12 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R13 2.61083 0.00001 0.00001 0.00002 0.00003 2.61086 R14 2.42737 0.00001 0.00000 -0.00001 -0.00000 2.42736 R15 2.05726 0.00001 0.00000 0.00001 0.00002 2.05727 R16 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 A1 2.09755 -0.00000 -0.00000 -0.00001 -0.00001 2.09754 A2 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09252 A3 2.09310 0.00000 0.00000 0.00001 0.00001 2.09311 A4 2.12355 0.00000 -0.00002 0.00002 0.00000 2.12356 A5 2.11670 -0.00001 -0.00001 -0.00004 -0.00005 2.11666 A6 2.04292 0.00000 0.00003 0.00002 0.00004 2.04297 A7 2.04780 -0.00000 0.00002 -0.00001 0.00001 2.04780 A8 2.05645 -0.00001 0.00004 -0.00004 -0.00001 2.05644 A9 2.17884 0.00001 -0.00006 0.00006 0.00000 2.17884 A10 2.11787 -0.00000 -0.00001 -0.00001 -0.00001 2.11786 A11 2.08811 0.00000 -0.00004 0.00003 -0.00001 2.08811 A12 2.07701 -0.00000 0.00005 -0.00003 0.00002 2.07703 A13 2.10132 0.00000 -0.00001 0.00002 0.00001 2.10134 A14 2.08840 -0.00000 0.00001 -0.00000 0.00001 2.08841 A15 2.09343 -0.00000 0.00000 -0.00002 -0.00002 2.09341 A16 2.07805 -0.00000 0.00001 -0.00001 -0.00000 2.07805 A17 2.10380 0.00000 -0.00001 0.00003 0.00001 2.10381 A18 2.10131 -0.00000 0.00000 -0.00001 -0.00001 2.10130 A19 2.05479 -0.00000 -0.00002 -0.00003 -0.00004 2.05475 A20 2.02374 0.00001 0.00004 0.00002 0.00006 2.02380 A21 2.20451 -0.00001 -0.00002 0.00001 -0.00001 2.20450 A22 2.08753 -0.00001 -0.00002 -0.00002 -0.00004 2.08749 A23 2.15150 0.00001 -0.00002 0.00003 0.00001 2.15151 A24 2.04266 -0.00000 0.00002 -0.00001 0.00001 2.04267 D1 -0.01329 0.00000 -0.00001 0.00001 0.00000 -0.01329 D2 3.12501 0.00000 0.00000 0.00001 0.00002 3.12502 D3 3.13214 -0.00000 -0.00009 0.00005 -0.00003 3.13210 D4 -0.01275 0.00000 -0.00008 0.00005 -0.00002 -0.01277 D5 -0.00320 -0.00000 -0.00005 0.00001 -0.00004 -0.00324 D6 -3.13609 -0.00000 -0.00005 0.00004 -0.00001 -3.13610 D7 3.13455 0.00000 0.00003 -0.00003 -0.00000 3.13455 D8 0.00167 0.00000 0.00003 0.00000 0.00003 0.00170 D9 0.02363 0.00000 0.00006 -0.00004 0.00002 0.02365 D10 -3.13254 0.00000 0.00007 0.00004 0.00011 -3.13243 D11 -3.11480 -0.00000 0.00005 -0.00004 0.00001 -3.11479 D12 0.01222 0.00000 0.00006 0.00003 0.00010 0.01231 D13 -0.01826 -0.00000 -0.00006 0.00004 -0.00001 -0.01827 D14 3.10197 0.00000 -0.00009 0.00005 -0.00003 3.10194 D15 3.13904 -0.00000 -0.00007 -0.00003 -0.00011 3.13893 D16 -0.02392 -0.00000 -0.00010 -0.00002 -0.00012 -0.02404 D17 2.87026 -0.00000 -0.00047 -0.00005 -0.00053 2.86973 D18 -0.25473 -0.00000 -0.00051 -0.00002 -0.00053 -0.25526 D19 -0.28711 -0.00000 -0.00046 0.00002 -0.00043 -0.28755 D20 2.87109 -0.00000 -0.00049 0.00005 -0.00044 2.87065 D21 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D22 3.13640 0.00000 0.00002 -0.00002 0.00000 3.13641 D23 -3.11776 -0.00000 0.00003 -0.00004 -0.00001 -3.11777 D24 0.01604 0.00000 0.00005 -0.00003 0.00002 0.01606 D25 0.00842 0.00000 0.00005 -0.00000 0.00005 0.00848 D26 3.14133 0.00000 0.00005 -0.00004 0.00002 3.14134 D27 -3.12536 0.00000 0.00003 -0.00001 0.00002 -3.12533 D28 0.00755 -0.00000 0.00003 -0.00004 -0.00001 0.00753 D29 -3.12710 0.00000 0.00007 0.00001 0.00007 -3.12703 D30 -0.04598 -0.00001 -0.00026 -0.00006 -0.00032 -0.04631 D31 -0.00404 0.00000 0.00010 -0.00003 0.00008 -0.00396 D32 3.07707 -0.00001 -0.00023 -0.00009 -0.00032 3.07676 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-6.697594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4046 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5284 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3989 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0874 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3816 -DE/DX = 0.0 ! ! R14 R(10,14) 1.2845 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1808 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8929 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6707 -DE/DX = 0.0 ! ! A5 A(1,2,15) 121.2783 -DE/DX = 0.0 ! ! A6 A(3,2,15) 117.0508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3302 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 124.8382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.345 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.6401 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.0038 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.397 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6566 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9449 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.0633 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5388 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.396 -DE/DX = 0.0 ! ! A19 A(3,10,11) 117.7308 -DE/DX = 0.0 ! ! A20 A(3,10,14) 115.952 -DE/DX = 0.0 ! ! A21 A(11,10,14) 126.3094 -DE/DX = 0.0 ! ! A22 A(10,11,12) 119.6068 -DE/DX = 0.0 ! ! A23 A(10,11,13) 123.2719 -DE/DX = 0.0 ! ! A24 A(12,11,13) 117.0358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7616 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.0498 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.4583 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.7303 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1833 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6846 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.5967 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0954 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.3539 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4811 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -178.4651 -DE/DX = 0.0 ! ! D12 D(15,2,3,10) 0.6999 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.0461 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 177.7298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8536 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3705 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 164.4536 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -14.5947 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -16.4502 -DE/DX = 0.0 ! ! D20 D(4,3,10,14) 164.5015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.149 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.7027 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.6345 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.9192 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4827 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9848 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.0697 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.4323 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.1696 -DE/DX = 0.0 ! ! D30 D(3,10,11,13) -2.6347 -DE/DX = 0.0 ! ! D31 D(14,10,11,12) -0.2315 -DE/DX = 0.0 ! ! D32 D(14,10,11,13) 176.3034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026145 -0.111062 0.036028 2 6 0 0.051118 -0.037140 1.429701 3 6 0 1.256740 0.082224 2.140374 4 6 0 2.444523 0.154294 1.389853 5 6 0 2.427713 0.087326 -0.004651 6 6 0 1.217305 -0.051124 -0.692089 7 1 0 1.204210 -0.103031 -1.778164 8 1 0 3.362476 0.150725 -0.558032 9 1 0 3.395050 0.284356 1.899537 10 6 0 1.182652 0.143903 3.665779 11 6 0 2.349004 -0.068612 4.375183 12 1 0 2.328511 -0.045109 5.463389 13 1 0 3.295051 -0.315613 3.904972 14 8 0 0.020788 0.372967 4.163330 15 1 0 -0.864462 -0.066578 2.012161 16 1 0 -0.924153 -0.212067 -0.484870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395856 0.000000 3 C 2.445403 1.404574 0.000000 4 C 2.784207 2.401380 1.406878 0.000000 5 C 2.410091 2.778680 2.443836 1.396212 0.000000 6 C 1.397358 2.421194 2.835874 2.425436 1.398866 7 H 2.163145 3.409452 3.923266 3.411880 2.162994 8 H 3.398903 3.866713 3.423479 2.153347 1.088132 9 H 3.870212 3.392048 2.161302 1.086368 2.144877 10 C 3.818063 2.512606 1.528448 2.602358 3.876266 11 C 4.921965 3.735925 2.492020 2.995164 4.383316 12 H 5.895887 4.632194 3.493899 4.080063 5.470543 13 H 5.069154 4.089941 2.725215 2.696300 4.024896 14 O 4.155591 2.764387 2.388402 3.689782 4.821509 15 H 2.168009 1.085547 2.130277 3.374231 3.863888 16 H 1.088394 2.155768 3.425610 3.872568 3.399301 6 7 8 9 10 6 C 0.000000 7 H 1.087394 0.000000 8 H 2.158812 2.492233 0.000000 9 H 3.401712 4.298295 2.461416 0.000000 10 C 4.362367 5.449583 4.753132 2.834438 0.000000 11 C 5.192137 6.259027 5.041016 2.710649 1.381591 12 H 6.254975 7.328540 6.112687 3.734580 2.140121 13 H 5.051727 6.059278 4.487808 2.095646 2.174994 14 O 5.018625 6.076876 5.788570 4.064266 1.284507 15 H 3.412764 4.318252 4.951779 4.275427 2.639967 16 H 2.157472 2.492875 4.302575 4.958563 4.668322 11 12 13 14 15 11 C 0.000000 12 H 1.088652 0.000000 13 H 1.084948 1.853655 0.000000 14 O 2.379173 2.681515 3.355845 0.000000 15 H 3.988764 4.701755 4.576713 2.367360 0.000000 16 H 5.861250 6.781554 6.089591 4.779220 2.501978 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852196 -1.185784 -0.115795 2 6 0 -0.456592 -1.176525 -0.090985 3 6 0 0.271233 0.020403 0.011303 4 6 0 -0.463002 1.215751 0.117826 5 6 0 -1.859101 1.214612 0.100050 6 6 0 -2.564433 0.012782 -0.022165 7 1 0 -3.651742 0.011891 -0.035760 8 1 0 -2.399456 2.154875 0.189241 9 1 0 0.061507 2.159718 0.236189 10 6 0 1.796944 -0.070738 0.018558 11 6 0 2.511366 1.089298 -0.211037 12 1 0 3.599428 1.056781 -0.226128 13 1 0 2.043309 2.042145 -0.434907 14 8 0 2.289287 -1.239555 0.222086 15 1 0 0.114233 -2.098164 -0.147136 16 1 0 -2.386885 -2.129608 -0.204722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7855425 1.2312249 0.9368780 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02137 -10.18144 -10.17340 -10.17273 -10.17221 Alpha occ. eigenvalues -- -10.16797 -10.16385 -10.16100 -10.09893 -0.91103 Alpha occ. eigenvalues -- -0.82833 -0.72886 -0.72163 -0.65525 -0.58417 Alpha occ. eigenvalues -- -0.57393 -0.50732 -0.46959 -0.42449 -0.42076 Alpha occ. eigenvalues -- -0.40226 -0.39653 -0.35681 -0.34696 -0.34005 Alpha occ. eigenvalues -- -0.31489 -0.30026 -0.29832 -0.23328 -0.22019 Alpha occ. eigenvalues -- -0.16971 -0.13346 Alpha virt. eigenvalues -- 0.00821 0.01831 0.11287 0.12142 0.15210 Alpha virt. eigenvalues -- 0.16982 0.18771 0.19734 0.20587 0.21156 Alpha virt. eigenvalues -- 0.24511 0.29000 0.31771 0.32633 0.33667 Alpha virt. eigenvalues -- 0.37658 0.38460 0.43586 0.51163 0.53631 Alpha virt. eigenvalues -- 0.56420 0.56731 0.58089 0.59460 0.60831 Alpha virt. eigenvalues -- 0.61162 0.61411 0.62569 0.63443 0.64341 Alpha virt. eigenvalues -- 0.66275 0.67421 0.69954 0.70334 0.72951 Alpha virt. eigenvalues -- 0.75213 0.79737 0.83755 0.84895 0.85442 Alpha virt. eigenvalues -- 0.86340 0.88146 0.91583 0.92339 0.95553 Alpha virt. eigenvalues -- 0.95886 0.99135 1.00733 1.02747 1.07012 Alpha virt. eigenvalues -- 1.08708 1.10467 1.13185 1.17452 1.19845 Alpha virt. eigenvalues -- 1.22037 1.23803 1.26147 1.29763 1.38004 Alpha virt. eigenvalues -- 1.43009 1.44935 1.45671 1.48358 1.50678 Alpha virt. eigenvalues -- 1.51317 1.52048 1.54078 1.70823 1.74363 Alpha virt. eigenvalues -- 1.79605 1.81860 1.84295 1.87429 1.91411 Alpha virt. eigenvalues -- 1.91571 1.94721 1.96214 1.99838 2.04255 Alpha virt. eigenvalues -- 2.07049 2.07827 2.13978 2.15677 2.16063 Alpha virt. eigenvalues -- 2.17097 2.19861 2.22815 2.29284 2.30937 Alpha virt. eigenvalues -- 2.33184 2.38937 2.45231 2.49573 2.59461 Alpha virt. eigenvalues -- 2.61852 2.62527 2.66002 2.68474 2.71663 Alpha virt. eigenvalues -- 2.77281 2.78412 2.81542 2.91168 2.98989 Alpha virt. eigenvalues -- 3.10094 3.18689 3.43873 4.02657 4.10423 Alpha virt. eigenvalues -- 4.13474 4.15906 4.25341 4.34841 4.36817 Alpha virt. eigenvalues -- 4.56188 4.74611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979043 0.448793 -0.022279 -0.041071 -0.031148 0.534766 2 C 0.448793 5.170884 0.454885 -0.083205 -0.043555 -0.029776 3 C -0.022279 0.454885 5.107930 0.488739 -0.018241 -0.036113 4 C -0.041071 -0.083205 0.488739 5.099271 0.510452 -0.038458 5 C -0.031148 -0.043555 -0.018241 0.510452 4.922079 0.542371 6 C 0.534766 -0.029776 -0.036113 -0.038458 0.542371 4.905540 7 H -0.043630 0.004210 0.000580 0.004607 -0.043229 0.359751 8 H 0.004846 0.000708 0.003323 -0.040187 0.357327 -0.045156 9 H 0.000316 0.007885 -0.039291 0.342736 -0.050673 0.004817 10 C 0.007022 -0.031958 0.253302 -0.028825 0.003943 0.000018 11 C -0.000264 0.011585 -0.091660 -0.019332 -0.000055 0.000018 12 H 0.000002 -0.000212 0.008610 -0.000002 -0.000003 0.000000 13 H -0.000006 -0.000906 -0.010279 0.004983 0.000581 -0.000004 14 O 0.001589 -0.001405 -0.111660 0.004592 -0.000049 -0.000029 15 H -0.048539 0.337967 -0.058450 0.007934 0.000179 0.004871 16 H 0.359519 -0.042892 0.003758 0.000728 0.004824 -0.046170 7 8 9 10 11 12 1 C -0.043630 0.004846 0.000316 0.007022 -0.000264 0.000002 2 C 0.004210 0.000708 0.007885 -0.031958 0.011585 -0.000212 3 C 0.000580 0.003323 -0.039291 0.253302 -0.091660 0.008610 4 C 0.004607 -0.040187 0.342736 -0.028825 -0.019332 -0.000002 5 C -0.043229 0.357327 -0.050673 0.003943 -0.000055 -0.000003 6 C 0.359751 -0.045156 0.004817 0.000018 0.000018 0.000000 7 H 0.601981 -0.005353 -0.000176 0.000007 -0.000000 -0.000000 8 H -0.005353 0.604257 -0.005617 -0.000088 0.000010 -0.000000 9 H -0.000176 -0.005617 0.612238 -0.008145 0.008684 -0.000287 10 C 0.000007 -0.000088 -0.008145 4.411932 0.511987 -0.013539 11 C -0.000000 0.000010 0.008684 0.511987 5.621513 0.321330 12 H -0.000000 -0.000000 -0.000287 -0.013539 0.321330 0.675675 13 H -0.000000 -0.000009 0.003345 -0.001796 0.318850 -0.049077 14 O 0.000000 0.000000 -0.000025 0.524173 -0.107232 0.001698 15 H -0.000157 0.000019 -0.000151 -0.009448 0.001249 -0.000032 16 H -0.005417 -0.000188 0.000018 -0.000103 0.000002 -0.000000 13 14 15 16 1 C -0.000006 0.001589 -0.048539 0.359519 2 C -0.000906 -0.001405 0.337967 -0.042892 3 C -0.010279 -0.111660 -0.058450 0.003758 4 C 0.004983 0.004592 0.007934 0.000728 5 C 0.000581 -0.000049 0.000179 0.004824 6 C -0.000004 -0.000029 0.004871 -0.046170 7 H -0.000000 0.000000 -0.000157 -0.005417 8 H -0.000009 0.000000 0.000019 -0.000188 9 H 0.003345 -0.000025 -0.000151 0.000018 10 C -0.001796 0.524173 -0.009448 -0.000103 11 C 0.318850 -0.107232 0.001249 0.000002 12 H -0.049077 0.001698 -0.000032 -0.000000 13 H 0.652495 0.004164 -0.000074 0.000000 14 O 0.004164 8.400661 0.032486 0.000005 15 H -0.000074 0.032486 0.619540 -0.005251 16 H 0.000000 0.000005 -0.005251 0.606377 Mulliken charges: 1 1 C -0.148959 2 C -0.203009 3 C 0.066845 4 C -0.212962 5 C -0.154804 6 C -0.156446 7 H 0.126826 8 H 0.126106 9 H 0.124327 10 C 0.381518 11 C -0.576685 12 H 0.055837 13 H 0.077733 14 O -0.748970 15 H 0.117855 16 H 0.124789 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024170 2 C -0.085154 3 C 0.066845 4 C -0.088635 5 C -0.028697 6 C -0.029620 10 C 0.381518 11 C -0.443115 14 O -0.748970 Electronic spatial extent (au): = 1229.0018 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6638 Y= 2.2267 Z= -0.3769 Tot= 9.9242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8767 YY= -58.4243 ZZ= -58.4240 XY= 4.7080 XZ= -0.8449 YZ= 1.5296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9684 YY= 6.4841 ZZ= 6.4844 XY= 4.7080 XZ= -0.8449 YZ= 1.5296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.0399 YYY= 0.4342 ZZZ= 2.0399 XYY= -21.5738 XXY= 8.3813 XXZ= -1.7667 XZZ= -0.1671 YZZ= -3.3267 YYZ= -1.2419 XYZ= 1.6633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.8303 YYYY= -426.7856 ZZZZ= -67.2997 XXXY= 8.2841 XXXZ= -1.1991 YYYX= -3.7062 YYYZ= 3.6733 ZZZX= 4.7567 ZZZY= 0.1895 XXYY= -305.1630 XXZZ= -230.5380 YYZZ= -90.1443 XXYZ= 7.5443 YYXZ= -3.0507 ZZXY= -8.0106 N-N= 3.888002539635D+02 E-N=-1.683219635400D+03 KE= 3.807617175336D+02 B after Tr= -0.020926 -0.067501 0.052083 Rot= 0.999663 -0.018809 -0.001928 -0.017791 Ang= -2.98 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 C,3,B9,2,A8,1,D7,0 C,10,B10,3,A9,2,D8,0 H,11,B11,10,A10,3,D9,0 H,11,B12,10,A11,3,D10,0 O,10,B13,3,A12,2,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.39585558 B2=1.40457434 B3=1.40687764 B4=1.39621221 B5=1.39886552 B6=1.08739442 B7=1.08813237 B8=1.08636773 B9=1.52844847 B10=1.381591 B11=1.08865246 B12=1.08494848 B13=1.28450651 B14=1.08554697 B15=1.08839448 A1=121.67065583 A2=117.33019722 A3=121.34504234 A4=120.39702284 A5=120.3960164 A6=119.65659185 A7=119.64010371 A8=117.82581515 A9=117.73080893 A10=119.60681204 A11=123.27191277 A12=115.95200484 A13=121.27825791 A14=119.89286428 D1=1.35390853 D2=-1.04610502 D3=0.14899522 D4=179.98475738 D5=179.70272709 D6=177.7297803 D7=-179.48108192 D8=164.45356806 D9=-179.16958352 D10=-2.63466103 D11=-14.59470487 D12=179.04981498 D13=179.45829653 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H7O1(1-)\BESSELMAN\29-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Con nectivity\\C8H7O(-1) acetophenone enolate C1 in ethanol\\-1,1\C,0.0261 451415,-0.1110623476,0.036027957\C,0.0511176617,-0.0371398657,1.429701 0335\C,1.2567402867,0.0822237858,2.1403735908\C,2.4445234789,0.1542944 736,1.3898527115\C,2.4277128141,0.0873258911,-0.0046511969\C,1.2173053 664,-0.05112417,-0.6920885605\H,1.2042101598,-0.10303052,-1.7781644626 \H,3.362475911,0.1507246126,-0.5580322592\H,3.3950499531,0.2843556294, 1.8995372885\C,1.1826520414,0.1439028297,3.6657788946\C,2.3490042075,- 0.068611637,4.3751828049\H,2.3285105057,-0.0451086402,5.4633885771\H,3 .295051493,-0.315612817,3.9049720418\O,0.0207875816,0.3729674273,4.163 3302689\H,-0.8644617566,-0.0665781808,2.0121612854\H,-0.9241527295,-0. 2120665211,-0.4848699748\\Version=ES64L-G16RevC.01\State=1-A\HF=-384.3 711554\RMSD=5.006e-09\RMSF=1.005e-05\Dipole=0.8326102,-0.2884566,-3.80 37355\Quadrupole=4.912117,4.7408202,-9.6529372,1.2465988,3.2919772,-1. 1743203\PG=C01 [X(C8H7O1)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 47 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 5.9 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:45:45 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" -------------------------------------------- C8H7O(-1) acetophenone enolate C1 in ethanol -------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0261451415,-0.1110623476,0.036027957 C,0,0.0511176617,-0.0371398657,1.4297010335 C,0,1.2567402867,0.0822237858,2.1403735908 C,0,2.4445234789,0.1542944736,1.3898527115 C,0,2.4277128141,0.0873258911,-0.0046511969 C,0,1.2173053664,-0.05112417,-0.6920885605 H,0,1.2042101598,-0.10303052,-1.7781644626 H,0,3.362475911,0.1507246126,-0.5580322592 H,0,3.3950499531,0.2843556294,1.8995372885 C,0,1.1826520414,0.1439028297,3.6657788946 C,0,2.3490042075,-0.068611637,4.3751828049 H,0,2.3285105057,-0.0451086402,5.4633885771 H,0,3.295051493,-0.315612817,3.9049720418 O,0,0.0207875816,0.3729674273,4.1633302689 H,0,-0.8644617566,-0.0665781808,2.0121612854 H,0,-0.9241527295,-0.2120665211,-0.4848699748 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4046 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4069 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5284 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3989 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.2845 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1808 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.8929 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.926 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6707 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 121.2783 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 117.0508 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3302 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8258 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.8382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.345 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.6401 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.0038 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.397 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.6566 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.9449 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.0633 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.5388 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.396 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 117.7308 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 115.952 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 126.3094 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 119.6068 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 123.2719 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.0358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7616 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.0498 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.4583 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.7303 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1833 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.6846 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.5967 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0954 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3539 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.4811 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -178.4651 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,10) 0.6999 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.0461 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 177.7298 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8536 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) -1.3705 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,11) 164.4536 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -14.5947 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,11) -16.4502 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,14) 164.5015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.149 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.7027 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -178.6345 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.9192 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.4827 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.9848 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -179.0697 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.4323 calculate D2E/DX2 analytically ! ! D29 D(3,10,11,12) -179.1696 calculate D2E/DX2 analytically ! ! D30 D(3,10,11,13) -2.6347 calculate D2E/DX2 analytically ! ! D31 D(14,10,11,12) -0.2315 calculate D2E/DX2 analytically ! ! D32 D(14,10,11,13) 176.3034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026145 -0.111062 0.036028 2 6 0 0.051118 -0.037140 1.429701 3 6 0 1.256740 0.082224 2.140374 4 6 0 2.444523 0.154294 1.389853 5 6 0 2.427713 0.087326 -0.004651 6 6 0 1.217305 -0.051124 -0.692089 7 1 0 1.204210 -0.103031 -1.778164 8 1 0 3.362476 0.150725 -0.558032 9 1 0 3.395050 0.284356 1.899537 10 6 0 1.182652 0.143903 3.665779 11 6 0 2.349004 -0.068612 4.375183 12 1 0 2.328511 -0.045109 5.463389 13 1 0 3.295051 -0.315613 3.904972 14 8 0 0.020788 0.372967 4.163330 15 1 0 -0.864462 -0.066578 2.012161 16 1 0 -0.924153 -0.212067 -0.484870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395856 0.000000 3 C 2.445403 1.404574 0.000000 4 C 2.784207 2.401380 1.406878 0.000000 5 C 2.410091 2.778680 2.443836 1.396212 0.000000 6 C 1.397358 2.421194 2.835874 2.425436 1.398866 7 H 2.163145 3.409452 3.923266 3.411880 2.162994 8 H 3.398903 3.866713 3.423479 2.153347 1.088132 9 H 3.870212 3.392048 2.161302 1.086368 2.144877 10 C 3.818063 2.512606 1.528448 2.602358 3.876266 11 C 4.921965 3.735925 2.492020 2.995164 4.383316 12 H 5.895887 4.632194 3.493899 4.080063 5.470543 13 H 5.069154 4.089941 2.725215 2.696300 4.024896 14 O 4.155591 2.764387 2.388402 3.689782 4.821509 15 H 2.168009 1.085547 2.130277 3.374231 3.863888 16 H 1.088394 2.155768 3.425610 3.872568 3.399301 6 7 8 9 10 6 C 0.000000 7 H 1.087394 0.000000 8 H 2.158812 2.492233 0.000000 9 H 3.401712 4.298295 2.461416 0.000000 10 C 4.362367 5.449583 4.753132 2.834438 0.000000 11 C 5.192137 6.259027 5.041016 2.710649 1.381591 12 H 6.254975 7.328540 6.112687 3.734580 2.140121 13 H 5.051727 6.059278 4.487808 2.095646 2.174994 14 O 5.018625 6.076876 5.788570 4.064266 1.284507 15 H 3.412764 4.318252 4.951779 4.275427 2.639967 16 H 2.157472 2.492875 4.302575 4.958563 4.668322 11 12 13 14 15 11 C 0.000000 12 H 1.088652 0.000000 13 H 1.084948 1.853655 0.000000 14 O 2.379173 2.681515 3.355845 0.000000 15 H 3.988764 4.701755 4.576713 2.367360 0.000000 16 H 5.861250 6.781554 6.089591 4.779220 2.501978 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852196 -1.185784 -0.115795 2 6 0 -0.456592 -1.176525 -0.090985 3 6 0 0.271233 0.020403 0.011303 4 6 0 -0.463002 1.215751 0.117826 5 6 0 -1.859101 1.214612 0.100050 6 6 0 -2.564433 0.012782 -0.022165 7 1 0 -3.651742 0.011891 -0.035760 8 1 0 -2.399456 2.154875 0.189241 9 1 0 0.061507 2.159718 0.236189 10 6 0 1.796944 -0.070738 0.018558 11 6 0 2.511366 1.089298 -0.211037 12 1 0 3.599428 1.056781 -0.226128 13 1 0 2.043309 2.042145 -0.434907 14 8 0 2.289287 -1.239555 0.222086 15 1 0 0.114233 -2.098164 -0.147136 16 1 0 -2.386885 -2.129608 -0.204722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7855425 1.2312249 0.9368780 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8002539635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.852196 -1.185784 -0.115795 2 C 2 1.9255 1.100 -0.456592 -1.176525 -0.090985 3 C 3 1.9255 1.100 0.271233 0.020403 0.011303 4 C 4 1.9255 1.100 -0.463002 1.215751 0.117826 5 C 5 1.9255 1.100 -1.859101 1.214612 0.100050 6 C 6 1.9255 1.100 -2.564433 0.012782 -0.022165 7 H 7 1.4430 1.100 -3.651742 0.011891 -0.035760 8 H 8 1.4430 1.100 -2.399456 2.154875 0.189241 9 H 9 1.4430 1.100 0.061507 2.159718 0.236189 10 C 10 1.9255 1.100 1.796944 -0.070738 0.018558 11 C 11 1.9255 1.100 2.511366 1.089298 -0.211037 12 H 12 1.4430 1.100 3.599428 1.056781 -0.226128 13 H 13 1.4430 1.100 2.043309 2.042145 -0.434907 14 O 14 1.7500 1.100 2.289287 -1.239555 0.222086 15 H 15 1.4430 1.100 0.114233 -2.098164 -0.147136 16 H 16 1.4430 1.100 -2.386885 -2.129608 -0.204722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556518/Gau-2238.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1370 754. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 686 348. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -384.371155385 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=74139280. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.34D-15 1.96D-09 XBig12= 1.71D+02 7.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.34D-15 1.96D-09 XBig12= 2.45D+01 1.04D+00. 48 vectors produced by pass 2 Test12= 7.34D-15 1.96D-09 XBig12= 1.74D-01 7.29D-02. 48 vectors produced by pass 3 Test12= 7.34D-15 1.96D-09 XBig12= 8.36D-04 3.68D-03. 48 vectors produced by pass 4 Test12= 7.34D-15 1.96D-09 XBig12= 1.17D-06 1.23D-04. 34 vectors produced by pass 5 Test12= 7.34D-15 1.96D-09 XBig12= 1.05D-09 3.28D-06. 5 vectors produced by pass 6 Test12= 7.34D-15 1.96D-09 XBig12= 8.52D-13 9.15D-08. 1 vectors produced by pass 7 Test12= 7.34D-15 1.96D-09 XBig12= 7.70D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 114.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02137 -10.18144 -10.17340 -10.17273 -10.17221 Alpha occ. eigenvalues -- -10.16797 -10.16385 -10.16100 -10.09893 -0.91103 Alpha occ. eigenvalues -- -0.82833 -0.72886 -0.72163 -0.65525 -0.58417 Alpha occ. eigenvalues -- -0.57393 -0.50732 -0.46959 -0.42449 -0.42076 Alpha occ. eigenvalues -- -0.40226 -0.39653 -0.35681 -0.34696 -0.34005 Alpha occ. eigenvalues -- -0.31489 -0.30026 -0.29832 -0.23328 -0.22019 Alpha occ. eigenvalues -- -0.16971 -0.13346 Alpha virt. eigenvalues -- 0.00821 0.01831 0.11287 0.12142 0.15210 Alpha virt. eigenvalues -- 0.16982 0.18771 0.19734 0.20587 0.21156 Alpha virt. eigenvalues -- 0.24511 0.29000 0.31771 0.32633 0.33667 Alpha virt. eigenvalues -- 0.37658 0.38460 0.43586 0.51163 0.53631 Alpha virt. eigenvalues -- 0.56420 0.56731 0.58089 0.59460 0.60831 Alpha virt. eigenvalues -- 0.61162 0.61411 0.62569 0.63443 0.64341 Alpha virt. eigenvalues -- 0.66275 0.67421 0.69954 0.70334 0.72951 Alpha virt. eigenvalues -- 0.75213 0.79737 0.83755 0.84895 0.85442 Alpha virt. eigenvalues -- 0.86340 0.88146 0.91583 0.92339 0.95553 Alpha virt. eigenvalues -- 0.95886 0.99135 1.00733 1.02747 1.07012 Alpha virt. eigenvalues -- 1.08708 1.10467 1.13185 1.17452 1.19845 Alpha virt. eigenvalues -- 1.22037 1.23803 1.26147 1.29763 1.38004 Alpha virt. eigenvalues -- 1.43009 1.44935 1.45671 1.48358 1.50678 Alpha virt. eigenvalues -- 1.51317 1.52048 1.54078 1.70823 1.74363 Alpha virt. eigenvalues -- 1.79605 1.81860 1.84295 1.87429 1.91411 Alpha virt. eigenvalues -- 1.91571 1.94721 1.96214 1.99838 2.04255 Alpha virt. eigenvalues -- 2.07049 2.07827 2.13978 2.15677 2.16063 Alpha virt. eigenvalues -- 2.17097 2.19861 2.22815 2.29284 2.30937 Alpha virt. eigenvalues -- 2.33184 2.38937 2.45231 2.49573 2.59461 Alpha virt. eigenvalues -- 2.61852 2.62527 2.66002 2.68474 2.71663 Alpha virt. eigenvalues -- 2.77281 2.78412 2.81542 2.91168 2.98989 Alpha virt. eigenvalues -- 3.10094 3.18689 3.43873 4.02657 4.10423 Alpha virt. eigenvalues -- 4.13474 4.15906 4.25341 4.34841 4.36817 Alpha virt. eigenvalues -- 4.56188 4.74611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979044 0.448793 -0.022279 -0.041071 -0.031148 0.534766 2 C 0.448793 5.170884 0.454885 -0.083205 -0.043555 -0.029776 3 C -0.022279 0.454885 5.107929 0.488739 -0.018241 -0.036113 4 C -0.041071 -0.083205 0.488739 5.099271 0.510452 -0.038458 5 C -0.031148 -0.043555 -0.018241 0.510452 4.922079 0.542371 6 C 0.534766 -0.029776 -0.036113 -0.038458 0.542371 4.905541 7 H -0.043630 0.004210 0.000580 0.004607 -0.043229 0.359751 8 H 0.004846 0.000708 0.003323 -0.040187 0.357327 -0.045156 9 H 0.000316 0.007885 -0.039291 0.342736 -0.050673 0.004817 10 C 0.007022 -0.031958 0.253302 -0.028825 0.003943 0.000018 11 C -0.000264 0.011585 -0.091660 -0.019332 -0.000055 0.000018 12 H 0.000002 -0.000212 0.008610 -0.000002 -0.000003 0.000000 13 H -0.000006 -0.000906 -0.010279 0.004983 0.000581 -0.000004 14 O 0.001589 -0.001405 -0.111660 0.004592 -0.000049 -0.000029 15 H -0.048539 0.337967 -0.058450 0.007934 0.000179 0.004871 16 H 0.359519 -0.042892 0.003758 0.000728 0.004824 -0.046170 7 8 9 10 11 12 1 C -0.043630 0.004846 0.000316 0.007022 -0.000264 0.000002 2 C 0.004210 0.000708 0.007885 -0.031958 0.011585 -0.000212 3 C 0.000580 0.003323 -0.039291 0.253302 -0.091660 0.008610 4 C 0.004607 -0.040187 0.342736 -0.028825 -0.019332 -0.000002 5 C -0.043229 0.357327 -0.050673 0.003943 -0.000055 -0.000003 6 C 0.359751 -0.045156 0.004817 0.000018 0.000018 0.000000 7 H 0.601981 -0.005353 -0.000176 0.000007 -0.000000 -0.000000 8 H -0.005353 0.604257 -0.005617 -0.000088 0.000010 -0.000000 9 H -0.000176 -0.005617 0.612238 -0.008145 0.008684 -0.000287 10 C 0.000007 -0.000088 -0.008145 4.411933 0.511987 -0.013539 11 C -0.000000 0.000010 0.008684 0.511987 5.621512 0.321330 12 H -0.000000 -0.000000 -0.000287 -0.013539 0.321330 0.675675 13 H -0.000000 -0.000009 0.003345 -0.001796 0.318850 -0.049077 14 O 0.000000 0.000000 -0.000025 0.524173 -0.107232 0.001698 15 H -0.000157 0.000019 -0.000151 -0.009448 0.001249 -0.000032 16 H -0.005417 -0.000188 0.000018 -0.000103 0.000002 -0.000000 13 14 15 16 1 C -0.000006 0.001589 -0.048539 0.359519 2 C -0.000906 -0.001405 0.337967 -0.042892 3 C -0.010279 -0.111660 -0.058450 0.003758 4 C 0.004983 0.004592 0.007934 0.000728 5 C 0.000581 -0.000049 0.000179 0.004824 6 C -0.000004 -0.000029 0.004871 -0.046170 7 H -0.000000 0.000000 -0.000157 -0.005417 8 H -0.000009 0.000000 0.000019 -0.000188 9 H 0.003345 -0.000025 -0.000151 0.000018 10 C -0.001796 0.524173 -0.009448 -0.000103 11 C 0.318850 -0.107232 0.001249 0.000002 12 H -0.049077 0.001698 -0.000032 -0.000000 13 H 0.652495 0.004164 -0.000074 0.000000 14 O 0.004164 8.400661 0.032486 0.000005 15 H -0.000074 0.032486 0.619540 -0.005251 16 H 0.000000 0.000005 -0.005251 0.606377 Mulliken charges: 1 1 C -0.148960 2 C -0.203008 3 C 0.066845 4 C -0.212962 5 C -0.154804 6 C -0.156447 7 H 0.126826 8 H 0.126106 9 H 0.124327 10 C 0.381517 11 C -0.576685 12 H 0.055837 13 H 0.077733 14 O -0.748970 15 H 0.117855 16 H 0.124789 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024171 2 C -0.085153 3 C 0.066845 4 C -0.088635 5 C -0.028698 6 C -0.029621 10 C 0.381517 11 C -0.443115 14 O -0.748970 APT charges: 1 1 C 0.040595 2 C -0.132125 3 C 0.096246 4 C -0.103264 5 C 0.043988 6 C -0.118244 7 H -0.000916 8 H -0.006492 9 H 0.024867 10 C 0.959032 11 C -0.634560 12 H -0.051771 13 H 0.000740 14 O -1.179557 15 H 0.074820 16 H -0.013360 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027234 2 C -0.057305 3 C 0.096246 4 C -0.078397 5 C 0.037496 6 C -0.119159 10 C 0.959032 11 C -0.685590 14 O -1.179557 Electronic spatial extent (au): = 1229.0018 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6638 Y= 2.2267 Z= -0.3769 Tot= 9.9242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8767 YY= -58.4243 ZZ= -58.4240 XY= 4.7081 XZ= -0.8449 YZ= 1.5296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9684 YY= 6.4841 ZZ= 6.4844 XY= 4.7081 XZ= -0.8449 YZ= 1.5296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.0399 YYY= 0.4342 ZZZ= 2.0399 XYY= -21.5738 XXY= 8.3813 XXZ= -1.7667 XZZ= -0.1671 YZZ= -3.3267 YYZ= -1.2419 XYZ= 1.6632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.8302 YYYY= -426.7855 ZZZZ= -67.2997 XXXY= 8.2841 XXXZ= -1.1991 YYYX= -3.7062 YYYZ= 3.6733 ZZZX= 4.7567 ZZZY= 0.1895 XXYY= -305.1629 XXZZ= -230.5380 YYZZ= -90.1443 XXYZ= 7.5443 YYXZ= -3.0507 ZZXY= -8.0106 N-N= 3.888002539635D+02 E-N=-1.683219640582D+03 KE= 3.807617194140D+02 Exact polarizability: 167.670 15.898 137.267 -2.044 -0.227 37.946 Approx polarizability: 191.935 16.762 184.171 -1.540 -1.780 48.975 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9600 -0.0010 -0.0009 -0.0004 13.7039 21.2571 Low frequencies --- 65.9410 159.3522 235.4954 Diagonal vibrational polarizability: 14.0253280 14.0093745 29.2103130 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 -- 60.9868 159.3179 235.4871 Red. masses -- 4.3087 4.2501 4.3988 Frc consts -- 0.0094 0.0636 0.1437 IR Inten -- 2.6670 1.7213 6.2160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.16 -0.00 0.01 -0.03 -0.14 0.05 0.03 2 6 -0.01 -0.00 -0.15 -0.01 -0.02 0.23 -0.12 -0.13 -0.03 3 6 0.00 -0.02 -0.01 -0.00 -0.02 0.26 -0.00 -0.20 -0.06 4 6 0.02 -0.03 0.15 0.00 -0.02 0.22 0.10 -0.13 -0.05 5 6 0.02 -0.01 0.15 0.01 0.02 -0.06 0.12 0.05 -0.03 6 6 0.01 0.02 -0.01 0.01 0.04 -0.25 -0.01 0.12 0.03 7 1 0.01 0.03 -0.01 0.01 0.07 -0.53 -0.02 0.23 0.07 8 1 0.03 -0.02 0.28 0.01 0.03 -0.17 0.24 0.12 -0.03 9 1 0.04 -0.06 0.29 0.00 -0.03 0.30 0.21 -0.20 -0.02 10 6 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.02 -0.01 11 6 -0.04 -0.04 -0.29 -0.08 0.01 -0.13 -0.20 0.13 0.09 12 1 -0.04 -0.00 -0.29 -0.08 0.02 -0.42 -0.19 0.33 0.16 13 1 -0.09 -0.12 -0.55 -0.14 -0.00 -0.02 -0.34 0.03 -0.03 14 8 0.02 0.06 0.29 0.07 -0.01 -0.14 0.23 0.08 0.01 15 1 -0.03 -0.01 -0.25 -0.01 -0.02 0.30 -0.27 -0.22 -0.06 16 1 -0.02 0.04 -0.29 -0.01 0.02 -0.11 -0.26 0.11 0.08 4 5 6 A A A Frequencies -- 377.4152 418.7554 423.6176 Red. masses -- 5.4854 2.9699 3.3460 Frc consts -- 0.4604 0.3068 0.3538 IR Inten -- 21.6126 1.3591 2.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.04 -0.02 -0.03 0.22 0.03 0.03 -0.03 2 6 -0.13 0.05 0.03 -0.01 0.01 -0.18 0.03 0.08 -0.16 3 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.01 0.04 0.19 4 6 -0.14 -0.04 -0.03 -0.01 -0.03 0.23 -0.03 0.06 -0.02 5 6 -0.17 -0.04 0.03 -0.01 0.00 -0.17 -0.04 0.03 -0.16 6 6 -0.24 -0.00 0.00 -0.02 -0.00 -0.05 -0.01 -0.02 0.17 7 1 -0.24 -0.01 -0.01 -0.02 0.00 -0.08 -0.02 -0.08 0.34 8 1 -0.13 -0.01 0.03 -0.01 0.02 -0.33 -0.06 0.04 -0.37 9 1 -0.20 0.01 -0.12 -0.00 -0.07 0.53 -0.10 0.10 -0.11 10 6 0.17 0.01 0.01 0.01 0.02 -0.04 0.03 -0.08 0.15 11 6 0.30 -0.07 -0.03 0.07 0.00 0.01 -0.12 -0.04 -0.03 12 1 0.30 -0.29 -0.01 0.07 -0.04 0.17 -0.12 0.08 -0.42 13 1 0.47 0.05 0.13 0.11 -0.01 -0.14 -0.29 -0.09 0.13 14 8 0.29 0.06 -0.00 -0.01 0.02 0.01 0.10 -0.09 -0.03 15 1 -0.23 -0.02 0.00 -0.02 0.02 -0.32 0.05 0.11 -0.40 16 1 -0.11 0.02 -0.11 -0.02 -0.05 0.50 0.07 0.01 -0.09 7 8 9 A A A Frequencies -- 485.6500 541.1196 602.2291 Red. masses -- 3.2779 1.2551 4.1322 Frc consts -- 0.4555 0.2165 0.8830 IR Inten -- 6.7342 102.9294 25.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.06 0.00 0.00 0.01 0.05 -0.08 0.02 2 6 -0.04 -0.13 -0.04 0.00 -0.00 -0.01 0.02 -0.06 -0.03 3 6 -0.04 -0.10 0.16 0.00 -0.00 -0.01 -0.17 0.03 -0.04 4 6 0.06 -0.08 -0.00 0.00 -0.01 0.01 -0.04 0.15 -0.00 5 6 0.08 -0.00 -0.08 0.01 0.00 0.00 -0.02 0.12 0.04 6 6 0.05 0.01 0.11 0.01 0.01 -0.01 0.16 -0.00 -0.04 7 1 0.05 0.07 0.17 0.01 0.01 -0.02 0.16 -0.05 -0.02 8 1 0.11 0.03 -0.25 0.01 0.01 -0.01 -0.17 0.02 0.11 9 1 0.16 -0.12 -0.16 -0.02 0.00 -0.01 0.08 0.08 0.05 10 6 -0.09 0.15 0.07 0.00 0.00 0.01 -0.22 -0.05 0.01 11 6 0.13 0.03 -0.04 -0.02 -0.02 -0.14 -0.08 -0.20 0.03 12 1 0.11 -0.41 -0.23 -0.01 0.13 0.40 -0.09 -0.68 0.15 13 1 0.46 0.23 0.11 -0.02 0.21 0.87 0.32 -0.01 0.03 14 8 -0.12 0.14 -0.04 -0.00 -0.00 0.02 0.20 0.11 -0.02 15 1 -0.07 -0.13 -0.21 0.00 -0.01 -0.01 0.19 0.04 0.05 16 1 -0.12 0.01 -0.20 -0.00 0.00 0.03 -0.05 -0.03 0.11 10 11 12 A A A Frequencies -- 626.6472 633.4634 714.2927 Red. masses -- 1.5372 6.2937 1.8752 Frc consts -- 0.3556 1.4880 0.5637 IR Inten -- 1.4798 0.3354 20.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 -0.25 -0.23 -0.02 0.00 0.01 -0.15 2 6 -0.01 0.01 0.07 -0.23 0.22 0.00 -0.00 -0.01 0.09 3 6 -0.01 0.01 0.06 0.00 0.14 0.01 -0.00 0.01 -0.12 4 6 -0.00 0.02 0.06 0.23 0.21 0.01 -0.00 -0.01 0.08 5 6 -0.00 0.01 -0.07 0.25 -0.24 -0.01 -0.00 0.02 -0.15 6 6 0.01 -0.02 0.09 -0.00 -0.14 -0.02 -0.00 -0.01 0.08 7 1 0.01 -0.01 0.05 -0.00 0.28 0.04 -0.01 -0.05 0.56 8 1 -0.03 0.01 -0.25 0.10 -0.32 0.01 -0.00 -0.02 0.18 9 1 0.01 0.03 -0.05 0.07 0.30 0.03 -0.01 -0.05 0.47 10 6 -0.01 -0.03 -0.12 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 11 6 -0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.01 12 1 0.02 0.14 0.81 -0.02 -0.02 -0.07 -0.00 -0.05 -0.23 13 1 0.02 -0.07 -0.34 -0.00 0.03 0.09 -0.01 0.03 0.17 14 8 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.01 15 1 0.02 0.03 -0.07 -0.10 0.30 0.05 0.01 -0.02 0.48 16 1 0.01 0.01 -0.28 -0.09 -0.32 0.02 -0.00 -0.01 0.17 13 14 15 A A A Frequencies -- 724.9321 747.7315 800.5777 Red. masses -- 1.8218 4.3417 2.5163 Frc consts -- 0.5641 1.4302 0.9502 IR Inten -- 78.6917 1.7982 9.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.10 0.21 0.02 -0.01 -0.00 0.00 2 6 -0.00 0.00 -0.04 0.08 0.18 0.02 -0.00 -0.01 0.05 3 6 0.01 -0.01 0.05 0.14 0.00 -0.00 -0.00 0.02 -0.22 4 6 0.00 -0.01 -0.07 0.06 -0.16 -0.01 0.00 -0.01 0.06 5 6 0.00 -0.01 0.00 0.07 -0.19 -0.02 0.00 -0.00 0.01 6 6 -0.01 0.01 -0.07 -0.20 -0.00 0.00 -0.00 -0.01 0.13 7 1 -0.02 -0.02 0.32 -0.19 -0.03 -0.02 0.01 0.07 -0.63 8 1 0.01 -0.04 0.38 0.31 -0.05 -0.02 0.01 0.05 -0.49 9 1 0.03 -0.06 0.22 -0.06 -0.09 -0.01 0.01 -0.00 -0.00 10 6 0.00 0.04 0.20 -0.19 -0.00 -0.03 -0.00 0.04 0.23 11 6 0.01 -0.01 -0.09 -0.13 -0.12 0.03 -0.00 -0.02 -0.05 12 1 0.02 0.10 0.56 -0.14 -0.56 0.15 -0.00 0.01 0.04 13 1 0.02 -0.08 -0.41 0.22 0.03 -0.02 -0.02 -0.05 -0.15 14 8 -0.01 -0.01 -0.08 0.02 0.10 -0.01 0.01 -0.01 -0.06 15 1 -0.01 -0.01 0.15 -0.06 0.11 -0.02 0.00 -0.01 0.12 16 1 -0.01 -0.03 0.32 0.36 0.07 -0.02 -0.00 0.03 -0.42 16 17 18 A A A Frequencies -- 864.7117 928.2269 970.3790 Red. masses -- 1.2516 1.4625 1.3242 Frc consts -- 0.5514 0.7424 0.7347 IR Inten -- 0.5223 3.8881 0.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 0.00 -0.00 0.04 -0.00 -0.01 0.05 2 6 0.00 0.00 -0.06 -0.00 -0.01 0.08 0.00 0.01 -0.08 3 6 -0.00 -0.00 0.00 0.00 0.01 -0.09 -0.00 -0.00 0.02 4 6 -0.00 -0.01 0.08 -0.00 -0.01 0.10 -0.00 -0.02 0.08 5 6 0.00 -0.01 0.08 0.00 -0.00 -0.02 0.01 0.01 -0.10 6 6 0.00 0.01 -0.02 0.01 0.01 -0.11 -0.00 0.00 0.04 7 1 -0.00 -0.00 0.12 -0.00 -0.06 0.62 0.00 0.04 -0.24 8 1 0.02 0.05 -0.49 -0.01 -0.01 0.05 0.01 -0.06 0.62 9 1 -0.01 0.06 -0.51 -0.02 0.08 -0.52 -0.02 0.07 -0.52 10 6 0.00 0.00 0.00 -0.00 0.01 0.05 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 12 1 -0.00 0.01 0.03 -0.01 -0.00 -0.02 -0.00 0.00 0.02 13 1 0.00 -0.00 -0.04 -0.01 -0.01 -0.02 0.02 0.01 -0.03 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 15 1 0.02 -0.01 0.40 -0.03 0.01 -0.45 0.05 -0.00 0.45 16 1 -0.01 -0.04 0.55 0.00 0.03 -0.27 -0.01 0.02 -0.20 19 20 21 A A A Frequencies -- 993.5683 1012.8795 1030.0208 Red. masses -- 1.2447 6.0728 1.8562 Frc consts -- 0.7239 3.6708 1.1603 IR Inten -- 1.3205 2.0207 15.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.09 -0.02 -0.06 -0.00 -0.00 -0.03 -0.00 2 6 -0.01 -0.01 0.08 -0.18 0.35 0.03 -0.02 0.04 0.01 3 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.04 -0.02 -0.01 4 6 -0.00 0.01 0.02 -0.17 -0.36 -0.04 0.01 -0.00 0.00 5 6 -0.00 -0.00 -0.04 -0.02 0.06 0.01 -0.03 0.06 0.01 6 6 0.01 -0.01 0.06 0.36 0.00 0.00 -0.00 -0.02 -0.00 7 1 0.02 0.02 -0.40 0.37 0.00 0.02 -0.00 -0.10 -0.00 8 1 -0.03 -0.06 0.33 0.03 0.07 0.01 -0.06 0.05 -0.01 9 1 -0.02 0.04 -0.20 -0.07 -0.43 -0.03 0.12 -0.06 0.01 10 6 -0.00 0.00 0.02 0.01 0.00 0.00 0.01 -0.00 0.01 11 6 -0.00 -0.00 -0.00 0.02 -0.04 0.01 -0.09 0.17 -0.03 12 1 -0.00 -0.01 -0.00 0.01 0.05 -0.02 -0.09 -0.50 0.09 13 1 0.01 0.00 -0.01 -0.11 -0.09 0.02 0.60 0.50 -0.11 14 8 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.14 0.02 15 1 -0.08 -0.01 -0.55 -0.13 0.40 0.01 -0.04 0.03 -0.00 16 1 -0.01 -0.04 0.59 0.04 -0.07 -0.01 0.08 -0.08 -0.01 22 23 24 A A A Frequencies -- 1049.3509 1093.9401 1125.3492 Red. masses -- 2.1839 1.5820 2.8174 Frc consts -- 1.4169 1.1154 2.1022 IR Inten -- 20.3373 22.1452 6.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.03 -0.04 -0.01 -0.01 -0.10 -0.10 -0.01 2 6 -0.07 -0.04 -0.02 0.08 -0.04 0.01 0.05 -0.05 -0.01 3 6 -0.03 -0.01 0.00 -0.06 0.05 -0.00 0.32 0.03 0.01 4 6 -0.04 0.07 0.00 -0.10 -0.05 -0.01 -0.04 0.01 -0.00 5 6 0.02 -0.17 -0.01 0.06 -0.10 -0.01 -0.07 0.05 0.01 6 6 0.15 -0.02 0.00 0.01 0.08 0.01 0.06 0.03 0.00 7 1 0.16 -0.08 0.02 0.02 0.48 0.04 0.05 0.26 0.03 8 1 -0.32 -0.37 -0.07 0.20 -0.03 -0.01 -0.16 0.00 -0.02 9 1 -0.25 0.17 0.07 -0.36 0.09 0.05 -0.50 0.27 0.06 10 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.04 0.02 -0.01 11 6 0.00 0.04 -0.01 -0.01 0.04 -0.01 -0.09 -0.07 0.01 12 1 0.01 -0.05 0.01 -0.00 -0.08 0.02 -0.10 -0.35 0.09 13 1 0.10 0.09 -0.04 0.10 0.09 -0.04 -0.06 -0.07 -0.01 14 8 0.01 -0.03 0.00 0.02 -0.05 0.01 -0.04 0.06 -0.01 15 1 -0.49 -0.29 0.10 0.56 0.25 -0.07 -0.29 -0.27 0.04 16 1 -0.19 0.34 -0.04 -0.32 0.14 0.04 -0.31 0.01 -0.02 25 26 27 A A A Frequencies -- 1177.1360 1195.5473 1321.6559 Red. masses -- 1.1156 1.1736 3.0701 Frc consts -- 0.9108 0.9883 3.1597 IR Inten -- 1.7570 3.8430 89.5581 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 0.03 -0.02 -0.00 0.04 0.02 0.00 2 6 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 -0.04 -0.03 -0.00 3 6 -0.03 0.00 -0.00 -0.03 0.02 0.00 -0.14 0.03 0.00 4 6 -0.02 -0.00 -0.00 -0.07 0.02 -0.00 -0.01 0.01 -0.00 5 6 -0.01 -0.02 -0.00 0.07 0.02 0.00 0.02 -0.03 -0.00 6 6 -0.01 0.06 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 7 1 -0.01 0.68 0.06 0.00 -0.16 -0.01 -0.01 -0.04 -0.00 8 1 -0.22 -0.13 -0.01 0.63 0.34 0.03 0.15 0.04 0.01 9 1 0.04 -0.04 -0.00 -0.44 0.22 0.04 0.14 -0.07 -0.00 10 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.35 0.02 -0.01 11 6 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.13 -0.05 0.01 12 1 0.01 0.03 -0.01 0.02 0.02 0.00 -0.16 -0.79 0.17 13 1 0.01 0.01 0.00 0.02 0.02 -0.02 -0.22 -0.13 0.04 14 8 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.07 0.08 -0.01 15 1 -0.23 -0.15 0.01 -0.30 -0.19 0.01 0.03 0.01 -0.01 16 1 0.53 -0.30 -0.02 0.24 -0.14 -0.01 0.13 -0.03 0.00 28 29 30 A A A Frequencies -- 1327.4197 1354.1897 1472.6698 Red. masses -- 1.7394 3.7585 1.9662 Frc consts -- 1.8058 4.0609 2.5125 IR Inten -- 2.1303 1.1223 75.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.00 0.14 -0.07 -0.00 0.11 -0.01 0.00 2 6 0.02 -0.03 -0.00 -0.23 -0.12 -0.01 -0.06 0.04 0.00 3 6 -0.01 0.22 0.01 0.02 0.13 0.01 -0.00 -0.08 -0.01 4 6 -0.00 -0.04 -0.00 0.22 -0.10 -0.01 0.05 0.04 0.00 5 6 -0.06 -0.06 -0.01 -0.15 -0.07 -0.01 -0.10 -0.02 -0.00 6 6 -0.01 0.02 0.00 0.01 0.23 0.02 0.00 -0.04 -0.00 7 1 -0.01 0.11 0.01 0.01 -0.45 -0.04 0.00 0.37 0.03 8 1 0.31 0.14 0.02 -0.12 -0.05 0.00 0.25 0.19 0.02 9 1 0.50 -0.32 -0.04 -0.47 0.28 0.04 -0.08 0.12 0.03 10 6 -0.02 0.01 -0.01 -0.03 0.02 -0.00 0.07 -0.15 0.03 11 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.01 12 1 -0.01 0.06 -0.01 0.00 -0.02 0.00 -0.02 0.44 -0.10 13 1 0.04 0.02 0.01 -0.04 -0.02 -0.00 0.55 0.25 -0.07 14 8 0.02 -0.03 0.01 0.02 -0.02 0.00 -0.04 0.10 -0.02 15 1 -0.40 -0.28 0.00 0.36 0.24 -0.00 0.04 0.10 0.00 16 1 -0.41 0.19 0.00 0.19 -0.09 -0.01 -0.22 0.18 0.01 31 32 33 A A A Frequencies -- 1486.9241 1526.2106 1608.0993 Red. masses -- 1.7821 2.1847 4.3875 Frc consts -- 2.3215 2.9982 6.6848 IR Inten -- 40.7382 39.5162 272.4168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 -0.09 0.11 0.01 -0.00 0.11 0.01 2 6 0.06 -0.04 -0.00 -0.10 -0.10 -0.01 -0.08 -0.08 -0.01 3 6 -0.00 0.10 0.01 0.14 0.00 0.00 -0.04 0.10 0.01 4 6 -0.06 -0.04 -0.00 -0.09 0.10 0.01 0.09 -0.10 -0.01 5 6 0.10 -0.01 0.00 -0.10 -0.09 -0.01 0.04 0.14 0.01 6 6 0.00 0.09 0.01 0.10 -0.02 -0.00 -0.01 -0.24 -0.02 7 1 0.01 -0.45 -0.04 0.12 0.05 0.01 -0.02 0.39 0.04 8 1 -0.21 -0.19 -0.02 0.44 0.20 0.03 -0.16 0.05 0.00 9 1 0.03 -0.10 0.00 0.46 -0.19 -0.03 -0.29 0.11 0.04 10 6 0.06 -0.08 0.01 -0.02 0.04 -0.01 0.06 0.31 -0.06 11 6 -0.06 -0.06 0.01 -0.01 -0.02 0.00 -0.11 -0.19 0.04 12 1 -0.04 0.43 -0.09 -0.01 0.04 -0.01 -0.11 0.43 -0.10 13 1 0.53 0.22 -0.07 0.02 -0.01 0.01 0.43 0.04 -0.04 14 8 -0.02 0.05 -0.01 0.00 -0.01 0.00 0.04 -0.11 0.02 15 1 -0.01 -0.09 -0.01 0.38 0.18 0.01 0.10 0.03 0.00 16 1 0.25 -0.21 -0.01 0.43 -0.17 -0.01 0.05 0.10 0.01 34 35 36 A A A Frequencies -- 1640.9819 1647.9258 3143.2053 Red. masses -- 6.1131 5.6054 1.0588 Frc consts -- 9.6988 8.9687 6.1633 IR Inten -- 152.1479 25.3567 47.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.01 0.30 -0.10 -0.00 -0.00 -0.00 -0.00 2 6 0.10 0.17 0.01 -0.28 -0.06 -0.01 0.00 -0.00 -0.00 3 6 -0.04 -0.28 -0.02 0.18 -0.02 0.00 0.00 -0.00 0.00 4 6 -0.04 0.15 0.01 -0.29 0.08 0.00 0.00 0.01 0.00 5 6 -0.08 -0.16 -0.02 0.28 0.07 0.01 0.00 -0.00 -0.00 6 6 0.01 0.27 0.02 -0.15 0.03 0.00 -0.00 -0.00 0.00 7 1 0.01 -0.36 -0.03 -0.17 -0.04 -0.01 0.00 0.00 0.00 8 1 0.22 -0.00 0.00 -0.28 -0.26 -0.03 -0.01 0.01 0.00 9 1 0.17 0.04 0.02 0.28 -0.25 -0.03 -0.04 -0.07 -0.01 10 6 0.05 0.35 -0.05 -0.01 0.03 -0.00 0.00 0.01 -0.00 11 6 -0.09 -0.18 0.04 -0.01 -0.02 0.00 -0.05 -0.04 0.01 12 1 -0.10 0.35 -0.10 -0.01 0.04 -0.01 0.84 -0.04 -0.01 13 1 0.29 -0.02 -0.01 0.03 -0.00 0.00 -0.25 0.46 -0.11 14 8 0.03 -0.11 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.26 -0.04 0.00 0.20 0.25 0.02 -0.01 0.01 0.00 16 1 -0.20 -0.04 -0.01 -0.32 0.25 0.01 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3165.1776 3172.1988 3190.4660 Red. masses -- 1.0846 1.0887 1.0926 Frc consts -- 6.4019 6.4550 6.5525 IR Inten -- 9.0691 41.8528 81.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 -0.03 -0.05 -0.00 -0.01 -0.03 -0.00 2 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.02 -0.04 -0.01 5 6 -0.02 0.04 0.00 0.03 -0.05 -0.01 -0.00 0.01 0.00 6 6 0.04 0.00 0.00 -0.00 0.00 0.00 -0.07 0.00 -0.00 7 1 -0.50 -0.00 -0.01 0.05 -0.00 0.00 0.75 -0.00 0.01 8 1 0.25 -0.44 -0.04 -0.36 0.62 0.06 0.06 -0.12 -0.01 9 1 0.08 0.14 0.02 -0.12 -0.22 -0.03 0.26 0.47 0.06 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 12 1 0.02 -0.00 -0.00 -0.05 0.00 0.00 0.09 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.06 0.01 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.06 -0.10 -0.01 0.06 -0.09 -0.01 0.06 -0.10 -0.01 16 1 0.33 0.57 0.05 0.31 0.55 0.05 0.15 0.26 0.02 40 41 42 A A A Frequencies -- 3198.9159 3211.0641 3224.9972 Red. masses -- 1.0949 1.0907 1.1100 Frc consts -- 6.6014 6.6258 6.8022 IR Inten -- 26.8825 17.8868 69.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.00 0.04 -0.07 -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 -0.03 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 5 6 0.02 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 6 6 0.04 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 7 1 -0.41 -0.00 -0.01 0.10 -0.00 0.00 -0.01 -0.00 -0.00 8 1 -0.22 0.38 0.04 0.03 -0.06 -0.01 -0.02 0.03 0.00 9 1 0.37 0.65 0.08 -0.03 -0.05 -0.01 0.10 0.18 0.02 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.06 0.01 12 1 0.14 -0.00 -0.00 -0.03 0.00 0.00 -0.50 0.00 0.01 13 1 0.05 -0.10 0.03 -0.00 0.00 -0.00 -0.36 0.73 -0.17 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.08 0.13 0.01 -0.50 0.83 0.05 -0.00 0.00 0.00 16 1 -0.07 -0.12 -0.01 0.10 0.18 0.02 -0.00 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 119.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 476.745727 1465.809561 1926.335330 X 0.999616 0.027453 -0.003656 Y -0.027439 0.999616 0.003757 Z 0.003757 -0.003655 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18168 0.05909 0.04496 Rotational constants (GHZ): 3.78554 1.23122 0.93688 Zero-point vibrational energy 327091.5 (Joules/Mol) 78.17675 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.75 229.22 338.81 543.02 602.50 (Kelvin) 609.49 698.74 778.55 866.47 901.61 911.41 1027.71 1043.02 1075.82 1151.85 1244.13 1335.51 1396.16 1429.52 1457.31 1481.97 1509.78 1573.94 1619.13 1693.64 1720.13 1901.57 1909.86 1948.38 2118.84 2139.35 2195.88 2313.70 2361.01 2371.00 4522.37 4553.98 4564.09 4590.37 4602.53 4620.01 4640.05 Zero-point correction= 0.124583 (Hartree/Particle) Thermal correction to Energy= 0.131957 Thermal correction to Enthalpy= 0.132901 Thermal correction to Gibbs Free Energy= 0.092431 Sum of electronic and zero-point Energies= -384.246573 Sum of electronic and thermal Energies= -384.239199 Sum of electronic and thermal Enthalpies= -384.238254 Sum of electronic and thermal Free Energies= -384.278724 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.804 28.942 85.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.238 Rotational 0.889 2.981 28.689 Vibrational 81.027 22.981 16.249 Vibration 1 0.597 1.973 4.425 Vibration 2 0.621 1.892 2.558 Vibration 3 0.655 1.786 1.837 Vibration 4 0.748 1.518 1.050 Vibration 5 0.782 1.429 0.896 Vibration 6 0.786 1.419 0.880 Vibration 7 0.842 1.282 0.695 Vibration 8 0.896 1.159 0.563 Vibration 9 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.305252D-42 -42.515342 -97.895192 Total V=0 0.614639D+15 14.788620 34.052056 Vib (Bot) 0.143952D-55 -55.841782 -128.580454 Vib (Bot) 1 0.338563D+01 0.529640 1.219540 Vib (Bot) 2 0.126921D+01 0.103533 0.238393 Vib (Bot) 3 0.834358D+00 -0.078648 -0.181093 Vib (Bot) 4 0.479926D+00 -0.318826 -0.734123 Vib (Bot) 5 0.419710D+00 -0.377050 -0.868191 Vib (Bot) 6 0.413350D+00 -0.383682 -0.883460 Vib (Bot) 7 0.342703D+00 -0.465082 -1.070890 Vib (Bot) 8 0.292480D+00 -0.533903 -1.229358 Vib (Bot) 9 0.247376D+00 -0.606642 -1.396846 Vib (V=0) 0.289854D+02 1.462180 3.366794 Vib (V=0) 1 0.392235D+01 0.593547 1.366691 Vib (V=0) 2 0.186414D+01 0.270480 0.622802 Vib (V=0) 3 0.147270D+01 0.168115 0.387100 Vib (V=0) 4 0.119306D+01 0.076661 0.176520 Vib (V=0) 5 0.115281D+01 0.061757 0.142200 Vib (V=0) 6 0.114874D+01 0.060220 0.138662 Vib (V=0) 7 0.110617D+01 0.043823 0.100906 Vib (V=0) 8 0.107926D+01 0.033127 0.076278 Vib (V=0) 9 0.105785D+01 0.024423 0.056237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510559D+08 7.708046 17.748432 Rotational 0.415330D+06 5.618394 12.936830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001814 0.000015228 -0.000012714 2 6 0.000006259 0.000002475 0.000014080 3 6 0.000012345 0.000005950 -0.000006255 4 6 0.000002502 -0.000000873 -0.000002345 5 6 0.000006183 0.000012432 0.000012381 6 6 -0.000007194 0.000009737 -0.000005762 7 1 0.000004893 0.000020797 -0.000000385 8 1 0.000001697 0.000009638 0.000001181 9 1 0.000001282 -0.000003811 -0.000000529 10 6 -0.000021353 -0.000015502 -0.000004006 11 6 0.000013353 -0.000012429 -0.000007448 12 1 -0.000006214 -0.000024648 0.000005666 13 1 -0.000004847 -0.000022424 0.000005057 14 8 -0.000005312 -0.000012115 0.000009264 15 1 -0.000003233 0.000000324 -0.000005818 16 1 0.000001456 0.000015219 -0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024648 RMS 0.000010053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013888 RMS 0.000004203 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 --- 0.00442 0.01209 0.01611 0.01721 0.01845 Eigenvalues --- 0.02196 0.02311 0.02427 0.02537 0.02625 Eigenvalues --- 0.02728 0.02899 0.05123 0.10243 0.10299 Eigenvalues --- 0.10943 0.11137 0.12011 0.12427 0.12755 Eigenvalues --- 0.17421 0.18725 0.19267 0.19409 0.21714 Eigenvalues --- 0.28097 0.32203 0.33199 0.35467 0.35575 Eigenvalues --- 0.35743 0.35935 0.36105 0.37176 0.38124 Eigenvalues --- 0.41447 0.41977 0.46235 0.46659 0.47953 Eigenvalues --- 0.50557 0.61939 Angle between quadratic step and forces= 68.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032592 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63778 0.00001 0.00000 0.00002 0.00002 2.63781 R2 2.64062 -0.00000 0.00000 -0.00001 -0.00001 2.64062 R3 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R4 2.65426 -0.00000 0.00000 -0.00001 -0.00001 2.65425 R5 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R6 2.65861 0.00000 0.00000 0.00000 0.00000 2.65862 R7 2.88835 0.00001 0.00000 0.00000 0.00000 2.88835 R8 2.63846 -0.00000 0.00000 -0.00001 -0.00001 2.63845 R9 2.05294 -0.00000 0.00000 0.00000 0.00000 2.05294 R10 2.64347 0.00001 0.00000 0.00002 0.00002 2.64350 R11 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R12 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R13 2.61083 0.00001 0.00000 0.00003 0.00003 2.61086 R14 2.42737 0.00001 0.00000 -0.00000 -0.00000 2.42737 R15 2.05726 0.00001 0.00000 0.00002 0.00002 2.05727 R16 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 2.09755 -0.00000 0.00000 -0.00001 -0.00001 2.09754 A2 2.09253 0.00000 0.00000 -0.00001 -0.00001 2.09252 A3 2.09310 0.00000 0.00000 0.00002 0.00002 2.09313 A4 2.12355 0.00000 0.00000 0.00001 0.00001 2.12356 A5 2.11670 -0.00001 0.00000 -0.00006 -0.00006 2.11664 A6 2.04292 0.00000 0.00000 0.00005 0.00005 2.04298 A7 2.04780 -0.00000 0.00000 0.00001 0.00001 2.04780 A8 2.05645 -0.00001 0.00000 -0.00002 -0.00002 2.05643 A9 2.17884 0.00001 0.00000 0.00002 0.00002 2.17885 A10 2.11787 -0.00000 0.00000 -0.00002 -0.00002 2.11785 A11 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A12 2.07701 -0.00000 0.00000 0.00001 0.00001 2.07702 A13 2.10132 0.00000 0.00000 0.00002 0.00002 2.10134 A14 2.08840 -0.00000 0.00000 0.00001 0.00001 2.08841 A15 2.09343 -0.00000 0.00000 -0.00003 -0.00003 2.09341 A16 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07804 A17 2.10380 0.00000 0.00000 0.00003 0.00003 2.10383 A18 2.10131 -0.00000 0.00000 -0.00002 -0.00002 2.10129 A19 2.05479 -0.00000 0.00000 -0.00005 -0.00005 2.05474 A20 2.02374 0.00001 0.00000 0.00006 0.00006 2.02380 A21 2.20451 -0.00001 0.00000 -0.00000 -0.00000 2.20451 A22 2.08753 -0.00001 0.00000 -0.00005 -0.00005 2.08748 A23 2.15150 0.00001 0.00000 0.00002 0.00002 2.15152 A24 2.04266 -0.00000 0.00000 0.00000 0.00000 2.04266 D1 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01328 D2 3.12501 0.00000 0.00000 0.00005 0.00005 3.12506 D3 3.13214 -0.00000 0.00000 -0.00005 -0.00005 3.13209 D4 -0.01275 0.00000 0.00000 -0.00001 -0.00001 -0.01276 D5 -0.00320 -0.00000 0.00000 -0.00006 -0.00006 -0.00325 D6 -3.13609 -0.00000 0.00000 -0.00003 -0.00003 -3.13612 D7 3.13455 0.00000 0.00000 0.00001 0.00001 3.13456 D8 0.00167 0.00000 0.00000 0.00003 0.00003 0.00170 D9 0.02363 0.00000 0.00000 0.00003 0.00003 0.02366 D10 -3.13254 0.00000 0.00000 0.00011 0.00011 -3.13242 D11 -3.11480 -0.00000 0.00000 -0.00001 -0.00001 -3.11481 D12 0.01222 0.00000 0.00000 0.00008 0.00008 0.01229 D13 -0.01826 -0.00000 0.00000 -0.00003 -0.00003 -0.01829 D14 3.10197 0.00000 0.00000 -0.00003 -0.00003 3.10194 D15 3.13904 -0.00000 0.00000 -0.00012 -0.00012 3.13892 D16 -0.02392 -0.00000 0.00000 -0.00012 -0.00012 -0.02404 D17 2.87026 -0.00000 0.00000 -0.00050 -0.00050 2.86976 D18 -0.25473 -0.00000 0.00000 -0.00053 -0.00053 -0.25526 D19 -0.28711 -0.00000 0.00000 -0.00041 -0.00041 -0.28752 D20 2.87109 -0.00000 0.00000 -0.00044 -0.00044 2.87065 D21 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00259 D22 3.13640 0.00000 0.00000 0.00003 0.00003 3.13643 D23 -3.11776 -0.00000 0.00000 -0.00001 -0.00001 -3.11777 D24 0.01604 0.00000 0.00000 0.00003 0.00003 0.01607 D25 0.00842 0.00000 0.00000 0.00005 0.00005 0.00848 D26 3.14133 0.00000 0.00000 0.00003 0.00003 3.14136 D27 -3.12536 0.00000 0.00000 0.00002 0.00002 -3.12534 D28 0.00755 -0.00000 0.00000 -0.00001 -0.00001 0.00754 D29 -3.12710 0.00000 0.00000 0.00013 0.00013 -3.12697 D30 -0.04598 -0.00001 0.00000 -0.00046 -0.00046 -0.04645 D31 -0.00404 0.00000 0.00000 0.00017 0.00017 -0.00387 D32 3.07707 -0.00001 0.00000 -0.00043 -0.00043 3.07665 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-7.792748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4046 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5284 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3989 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0874 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3816 -DE/DX = 0.0 ! ! R14 R(10,14) 1.2845 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1808 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8929 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6707 -DE/DX = 0.0 ! ! A5 A(1,2,15) 121.2783 -DE/DX = 0.0 ! ! A6 A(3,2,15) 117.0508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3302 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 124.8382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.345 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.6401 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.0038 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.397 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6566 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.9449 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.0633 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5388 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.396 -DE/DX = 0.0 ! ! A19 A(3,10,11) 117.7308 -DE/DX = 0.0 ! ! A20 A(3,10,14) 115.952 -DE/DX = 0.0 ! ! A21 A(11,10,14) 126.3094 -DE/DX = 0.0 ! ! A22 A(10,11,12) 119.6068 -DE/DX = 0.0 ! ! A23 A(10,11,13) 123.2719 -DE/DX = 0.0 ! ! A24 A(12,11,13) 117.0358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7616 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.0498 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.4583 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.7303 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1833 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6846 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.5967 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0954 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.3539 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4811 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -178.4651 -DE/DX = 0.0 ! ! D12 D(15,2,3,10) 0.6999 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.0461 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 177.7298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8536 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -1.3705 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 164.4536 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -14.5947 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) -16.4502 -DE/DX = 0.0 ! ! D20 D(4,3,10,14) 164.5015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.149 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.7027 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -178.6345 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.9192 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4827 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9848 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.0697 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.4323 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -179.1696 -DE/DX = 0.0 ! ! D30 D(3,10,11,13) -2.6347 -DE/DX = 0.0 ! ! D31 D(14,10,11,12) -0.2315 -DE/DX = 0.0 ! ! D32 D(14,10,11,13) 176.3034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.390446D+01 0.992415D+01 0.331034D+02 x 0.832610D+00 0.211628D+01 0.705916D+01 y -0.288457D+00 -0.733183D+00 -0.244564D+01 z -0.380373D+01 -0.966812D+01 -0.322494D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114294D+03 0.169366D+02 0.188445D+02 aniso 0.120746D+03 0.178927D+02 0.199083D+02 xx 0.137617D+03 0.203927D+02 0.226899D+02 yx -0.346747D+00 -0.513826D-01 -0.571709D-01 yy 0.379632D+02 0.562557D+01 0.625929D+01 zx 0.162405D+02 0.240660D+01 0.267770D+01 zy 0.242177D+01 0.358870D+00 0.399297D+00 zz 0.167302D+03 0.247916D+02 0.275844D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06111268 0.21393278 -0.04028519 6 0.66994853 0.26882047 -2.60625765 6 3.18395087 0.12491577 -3.44541449 6 5.07547894 -0.13359411 -1.59513895 6 4.48148155 -0.20182551 0.97468124 6 1.96772088 -0.01863641 1.77179919 1 1.50509920 -0.07224887 3.77320595 1 5.98519623 -0.41265469 2.36127722 1 7.03769121 -0.32187140 -2.16857333 6 3.66280122 0.22276129 -6.29211232 6 6.09878649 0.70469652 -7.09842501 1 6.49982635 0.81263903 -9.11332292 1 7.65216877 1.09025774 -5.81706103 8 1.72172480 -0.12192681 -7.70827466 1 -0.78611893 0.41942167 -4.04339832 1 -1.90475808 0.34588319 0.54982814 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.390446D+01 0.992415D+01 0.331034D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.390446D+01 0.992415D+01 0.331034D+02 Dipole polarizability, Alpha (dipole orientation). 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WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 18 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 32.6 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 17:47:18 2020.