Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33043/Gau-1409097.inp" -scrdir="/scratch/webmo-1704971/33043/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1409098. 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 10-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------- C4H6O3 acetic anhydride C2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 O 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.50445 B2 1.39231 B3 1.39231 B4 1.50445 B5 1.08677 B6 1.09491 B7 1.0948 B8 1.20311 B9 1.20311 B10 1.08677 B11 1.09491 B12 1.0948 A1 108.72677 A2 124.82862 A3 108.72677 A4 109.51269 A5 110.01985 A6 109.58371 A7 126.68308 A8 126.68308 A9 109.51269 A10 110.01985 A11 109.58371 D1 173.92697 D2 173.92697 D3 -178.92345 D4 -57.72474 D5 60.3597 D6 2.24498 D7 -178.83156 D8 -178.92345 D9 -57.72474 D10 60.3597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,11) 1.0868 estimate D2E/DX2 ! ! R3 R(1,12) 1.0949 estimate D2E/DX2 ! ! R4 R(1,13) 1.0948 estimate D2E/DX2 ! ! R5 R(2,3) 1.3923 estimate D2E/DX2 ! ! R6 R(2,10) 1.2031 estimate D2E/DX2 ! ! R7 R(3,4) 1.3923 estimate D2E/DX2 ! ! R8 R(4,5) 1.5044 estimate D2E/DX2 ! ! R9 R(4,9) 1.2031 estimate D2E/DX2 ! ! R10 R(5,6) 1.0868 estimate D2E/DX2 ! ! R11 R(5,7) 1.0949 estimate D2E/DX2 ! ! R12 R(5,8) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.5127 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.0199 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.5837 estimate D2E/DX2 ! ! A4 A(11,1,12) 110.1455 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.9775 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.5771 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.7268 estimate D2E/DX2 ! ! A8 A(1,2,10) 126.6831 estimate D2E/DX2 ! ! A9 A(3,2,10) 124.5792 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.8286 estimate D2E/DX2 ! ! A11 A(3,4,5) 108.7268 estimate D2E/DX2 ! ! A12 A(3,4,9) 124.5792 estimate D2E/DX2 ! ! A13 A(5,4,9) 126.6831 estimate D2E/DX2 ! ! A14 A(4,5,6) 109.5127 estimate D2E/DX2 ! ! A15 A(4,5,7) 110.0199 estimate D2E/DX2 ! ! A16 A(4,5,8) 109.5837 estimate D2E/DX2 ! ! A17 A(6,5,7) 110.1455 estimate D2E/DX2 ! ! A18 A(6,5,8) 109.9775 estimate D2E/DX2 ! ! A19 A(7,5,8) 107.5771 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -178.9235 estimate D2E/DX2 ! ! D2 D(11,1,2,10) 2.245 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -57.7247 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 123.4437 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 60.3597 estimate D2E/DX2 ! ! D6 D(13,1,2,10) -118.4719 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 173.927 estimate D2E/DX2 ! ! D8 D(10,2,3,4) -7.2111 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 173.927 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -7.2111 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -178.9235 estimate D2E/DX2 ! ! D12 D(3,4,5,7) -57.7247 estimate D2E/DX2 ! ! D13 D(3,4,5,8) 60.3597 estimate D2E/DX2 ! ! D14 D(9,4,5,6) 2.245 estimate D2E/DX2 ! ! D15 D(9,4,5,7) 123.4437 estimate D2E/DX2 ! ! D16 D(9,4,5,8) -118.4719 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= 57 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 1.504450 3 8 0 1.318603 0.000000 1.951459 4 6 0 1.706813 0.120914 3.283075 5 6 0 3.196138 -0.072639 3.371490 6 1 0 3.510703 0.000336 4.409175 7 1 0 3.472136 -1.049699 2.961606 8 1 0 3.701725 0.691859 2.772729 9 8 0 0.958247 0.363238 4.193247 10 8 0 -0.964640 -0.019675 2.223176 11 1 0 -1.024172 0.019246 -0.362998 12 1 0 0.549338 0.869799 -0.374837 13 1 0 0.510117 -0.896500 -0.366960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504450 0.000000 3 O 2.355187 1.392311 0.000000 4 C 3.702218 2.468064 1.392311 0.000000 5 C 4.646237 3.702218 2.355187 1.504450 0.000000 6 H 5.636121 4.556585 3.293277 2.129943 1.086769 7 H 4.682810 3.909079 2.599995 2.142438 1.094909 8 H 4.676480 3.973659 2.613891 2.136845 1.094802 9 O 4.316654 2.877466 2.299437 1.203114 2.423516 10 O 2.423516 1.203114 2.299437 2.877466 4.316654 11 H 1.086769 2.129943 3.293277 4.556585 5.636121 12 H 1.094909 2.142438 2.599995 3.909079 4.682810 13 H 1.094802 2.136845 2.613891 3.973659 4.676480 6 7 8 9 10 6 H 0.000000 7 H 1.788719 0.000000 8 H 1.786798 1.766751 0.000000 9 O 2.587152 3.135756 3.106853 0.000000 10 O 4.980731 4.614240 4.752183 2.779441 0.000000 11 H 6.583242 5.693191 5.711330 4.980731 2.587152 12 H 5.693191 4.833122 4.458293 4.614240 3.135756 13 H 5.711330 4.458293 4.750462 4.752183 3.106853 11 12 13 11 H 0.000000 12 H 1.788719 0.000000 13 H 1.786798 1.766751 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 2.323119 0.915261 2 6 0 0.080072 1.231432 -0.116813 3 8 0 0.000000 0.000000 0.527931 4 6 0 -0.080072 -1.231432 -0.116813 5 6 0 -0.000000 -2.323119 0.915261 6 1 0 -0.042193 -3.291351 0.423517 7 1 0 0.929080 -2.230825 1.487203 8 1 0 -0.832728 -2.224474 1.619124 9 8 0 -0.213893 -1.373162 -1.304032 10 8 0 0.213893 1.373162 -1.304032 11 1 0 0.042193 3.291351 0.423517 12 1 0 -0.929080 2.230825 1.487203 13 1 0 0.832728 2.224474 1.619124 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4247213 1.8523066 1.4136382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3348486820 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.323119 0.915261 2 C 2 1.9255 1.100 0.080072 1.231432 -0.116813 3 O 3 1.7500 1.100 0.000000 0.000000 0.527931 4 C 4 1.9255 1.100 -0.080072 -1.231432 -0.116813 5 C 5 1.9255 1.100 -0.000000 -2.323119 0.915261 6 H 6 1.4430 1.100 -0.042193 -3.291351 0.423517 7 H 7 1.4430 1.100 0.929080 -2.230825 1.487203 8 H 8 1.4430 1.100 -0.832728 -2.224474 1.619124 9 O 9 1.7500 1.100 -0.213893 -1.373162 -1.304032 10 O 10 1.7500 1.100 0.213893 1.373162 -1.304032 11 H 11 1.4430 1.100 0.042193 3.291351 0.423517 12 H 12 1.4430 1.100 -0.929080 2.230825 1.487203 13 H 13 1.4430 1.100 0.832728 2.224474 1.619124 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.87D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4725075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1188 181. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 906 357. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -381.866506241 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19837 -19.14167 -19.14166 -10.33335 -10.33334 Alpha occ. eigenvalues -- -10.18825 -10.18825 -1.14307 -1.07921 -1.04334 Alpha occ. eigenvalues -- -0.79566 -0.75519 -0.66455 -0.53292 -0.51164 Alpha occ. eigenvalues -- -0.50900 -0.50573 -0.46064 -0.45887 -0.43228 Alpha occ. eigenvalues -- -0.41395 -0.41200 -0.40645 -0.38502 -0.35041 Alpha occ. eigenvalues -- -0.32185 -0.28782 Alpha virt. eigenvalues -- -0.05074 -0.00016 0.00133 0.02252 0.03781 Alpha virt. eigenvalues -- 0.04554 0.04993 0.05475 0.06802 0.07327 Alpha virt. eigenvalues -- 0.08451 0.09148 0.10256 0.10312 0.12067 Alpha virt. eigenvalues -- 0.12572 0.12943 0.14283 0.14789 0.16663 Alpha virt. eigenvalues -- 0.17452 0.18551 0.20308 0.21412 0.22429 Alpha virt. eigenvalues -- 0.22444 0.23660 0.23910 0.25711 0.27290 Alpha virt. eigenvalues -- 0.27412 0.28150 0.29636 0.30173 0.31716 Alpha virt. eigenvalues -- 0.32257 0.33400 0.34970 0.36352 0.39797 Alpha virt. eigenvalues -- 0.41244 0.41752 0.44540 0.44795 0.46503 Alpha virt. eigenvalues -- 0.47339 0.47829 0.51994 0.53432 0.53967 Alpha virt. eigenvalues -- 0.57756 0.59146 0.59178 0.60514 0.62607 Alpha virt. eigenvalues -- 0.63056 0.64338 0.67968 0.71561 0.71914 Alpha virt. eigenvalues -- 0.72497 0.74614 0.76524 0.77101 0.83317 Alpha virt. eigenvalues -- 0.84517 0.86045 0.87714 0.95611 0.97806 Alpha virt. eigenvalues -- 0.99488 1.03269 1.03530 1.05107 1.05518 Alpha virt. eigenvalues -- 1.08302 1.08812 1.10756 1.10938 1.13013 Alpha virt. eigenvalues -- 1.13372 1.16373 1.17630 1.17819 1.20227 Alpha virt. eigenvalues -- 1.23434 1.25199 1.31305 1.36079 1.36247 Alpha virt. eigenvalues -- 1.43311 1.44224 1.44251 1.47905 1.51061 Alpha virt. eigenvalues -- 1.54729 1.57431 1.60322 1.64034 1.67182 Alpha virt. eigenvalues -- 1.67545 1.68230 1.69379 1.83284 1.85036 Alpha virt. eigenvalues -- 1.88666 1.89245 1.90478 1.98240 2.00107 Alpha virt. eigenvalues -- 2.00914 2.01534 2.05356 2.19772 2.19948 Alpha virt. eigenvalues -- 2.22407 2.23071 2.26615 2.29761 2.33575 Alpha virt. eigenvalues -- 2.34566 2.37542 2.40969 2.44849 2.49196 Alpha virt. eigenvalues -- 2.51836 2.54446 2.59464 2.59954 2.63795 Alpha virt. eigenvalues -- 2.66981 2.69251 2.73267 2.80609 2.81661 Alpha virt. eigenvalues -- 2.82945 2.86191 3.08468 3.10457 3.13163 Alpha virt. eigenvalues -- 3.20879 3.23627 3.27023 3.29044 3.29916 Alpha virt. eigenvalues -- 3.33668 3.36147 3.38373 3.43304 3.43795 Alpha virt. eigenvalues -- 3.44556 3.45747 3.49292 3.49798 3.54904 Alpha virt. eigenvalues -- 3.57314 3.70022 3.71200 3.73391 3.91445 Alpha virt. eigenvalues -- 4.03018 4.17946 4.18868 4.24916 4.25990 Alpha virt. eigenvalues -- 4.34059 4.40185 4.97043 5.01704 5.05337 Alpha virt. eigenvalues -- 5.15193 5.28282 5.33442 5.75671 5.97183 Alpha virt. eigenvalues -- 6.11632 6.72897 6.76134 6.81127 6.84929 Alpha virt. eigenvalues -- 6.90633 6.92002 6.97904 7.03961 7.12511 Alpha virt. eigenvalues -- 7.18478 7.18507 7.23174 7.27910 7.49723 Alpha virt. eigenvalues -- 7.51677 23.94840 23.97502 23.98886 24.09083 Alpha virt. eigenvalues -- 49.96664 49.97146 49.97833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349659 0.006612 -0.062245 -0.022675 -0.026402 0.000314 2 C 0.006612 4.963434 0.164308 -0.042062 -0.022675 -0.001045 3 O -0.062245 0.164308 8.337510 0.164308 -0.062245 0.007856 4 C -0.022675 -0.042062 0.164308 4.963434 0.006612 -0.094035 5 C -0.026402 -0.022675 -0.062245 0.006612 5.349659 0.468885 6 H 0.000314 -0.001045 0.007856 -0.094035 0.468885 0.505691 7 H 0.000189 0.001687 0.000317 -0.016036 0.382735 -0.022914 8 H -0.001264 0.000224 0.000633 -0.024336 0.393546 -0.022735 9 O -0.010230 -0.024146 -0.058728 0.406031 0.026433 0.002106 10 O 0.026433 0.406031 -0.058728 -0.024146 -0.010230 0.000280 11 H 0.468885 -0.094035 0.007856 -0.001045 0.000314 -0.000000 12 H 0.382735 -0.016036 0.000317 0.001687 0.000189 -0.000001 13 H 0.393546 -0.024336 0.000633 0.000224 -0.001264 -0.000002 7 8 9 10 11 12 1 C 0.000189 -0.001264 -0.010230 0.026433 0.468885 0.382735 2 C 0.001687 0.000224 -0.024146 0.406031 -0.094035 -0.016036 3 O 0.000317 0.000633 -0.058728 -0.058728 0.007856 0.000317 4 C -0.016036 -0.024336 0.406031 -0.024146 -0.001045 0.001687 5 C 0.382735 0.393546 0.026433 -0.010230 0.000314 0.000189 6 H -0.022914 -0.022735 0.002106 0.000280 -0.000000 -0.000001 7 H 0.511947 -0.023186 0.000749 0.000066 -0.000001 0.000016 8 H -0.023186 0.510165 0.000205 0.000051 -0.000002 -0.000001 9 O 0.000749 0.000205 8.128533 -0.029056 0.000280 0.000066 10 O 0.000066 0.000051 -0.029056 8.128533 0.002106 0.000749 11 H -0.000001 -0.000002 0.000280 0.002106 0.505691 -0.022914 12 H 0.000016 -0.000001 0.000066 0.000749 -0.022914 0.511947 13 H -0.000001 0.000022 0.000051 0.000205 -0.022735 -0.023186 13 1 C 0.393546 2 C -0.024336 3 O 0.000633 4 C 0.000224 5 C -0.001264 6 H -0.000002 7 H -0.000001 8 H 0.000022 9 O 0.000051 10 O 0.000205 11 H -0.022735 12 H -0.023186 13 H 0.510165 Mulliken charges: 1 1 C -0.505557 2 C 0.682039 3 O -0.441790 4 C 0.682039 5 C -0.505557 6 H 0.155599 7 H 0.164431 8 H 0.166678 9 O -0.442295 10 O -0.442295 11 H 0.155599 12 H 0.164431 13 H 0.166678 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018849 2 C 0.682039 3 O -0.441790 4 C 0.682039 5 C -0.018849 9 O -0.442295 10 O -0.442295 Electronic spatial extent (au): = 833.2979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 6.0173 Tot= 6.0173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0993 YY= -34.2576 ZZ= -47.1922 XY= -1.0022 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0837 YY= 5.9255 ZZ= -7.0092 XY= -1.0022 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 10.6670 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4929 XZZ= 0.0000 YZZ= -0.0000 YYZ= 18.5373 XYZ= 1.9819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.5170 YYYY= -698.5397 ZZZZ= -272.9694 XXXY= -13.3150 XXXZ= 0.0000 YYYX= -14.4945 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.5687 XXZZ= -48.1882 YYZZ= -178.6313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.1506 N-N= 3.003348486820D+02 E-N=-1.496025750162D+03 KE= 3.803506045263D+02 Symmetry A KE= 2.197783045366D+02 Symmetry B KE= 1.605722999897D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485903 0.000370596 0.001521365 2 6 -0.006342994 0.000100913 0.003529320 3 8 -0.001427428 0.000185509 0.001357184 4 6 -0.003768721 0.001213209 0.006084795 5 6 -0.001536205 -0.000234098 -0.000522749 6 1 0.000055341 0.000080016 -0.000033494 7 1 -0.000993585 0.002143106 0.000673409 8 1 -0.001133644 -0.001471733 0.000954911 9 8 0.007342797 -0.001961257 -0.008603034 10 8 0.009084330 -0.000173619 -0.007015711 11 1 0.000024609 -0.000090406 -0.000042522 12 1 -0.000997547 -0.001884338 0.001219740 13 1 -0.000792855 0.001722102 0.000876784 ------------------------------------------------------------------- Cartesian Forces: Max 0.009084330 RMS 0.003198777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471406 RMS 0.002633246 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00707 0.00707 0.00970 0.00970 0.01793 Eigenvalues --- 0.01793 0.07404 0.07404 0.07509 0.07509 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24996 0.24996 0.25000 0.25000 Eigenvalues --- 0.25000 0.31915 0.31915 0.34251 0.34251 Eigenvalues --- 0.34264 0.34264 0.35189 0.35189 0.46919 Eigenvalues --- 0.46919 1.03274 1.03274 RFO step: Lambda=-5.38388511D-04 EMin= 7.07086327D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03514524 RMS(Int)= 0.00047418 Iteration 2 RMS(Cart)= 0.00062665 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000463 ClnCor: largest displacement from symmetrization is 9.72D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 -0.00358 0.00000 -0.01119 -0.01119 2.83181 R2 2.05369 -0.00001 0.00000 -0.00003 -0.00003 2.05367 R3 2.06908 -0.00242 0.00000 -0.00706 -0.00706 2.06201 R4 2.06888 -0.00207 0.00000 -0.00602 -0.00602 2.06286 R5 2.63109 -0.00141 0.00000 -0.00300 -0.00300 2.62808 R6 2.27356 -0.01147 0.00000 -0.01110 -0.01110 2.26245 R7 2.63109 -0.00141 0.00000 -0.00300 -0.00300 2.62808 R8 2.84300 -0.00358 0.00000 -0.01119 -0.01119 2.83181 R9 2.27356 -0.01147 0.00000 -0.01110 -0.01110 2.26245 R10 2.05369 -0.00001 0.00000 -0.00003 -0.00003 2.05367 R11 2.06908 -0.00242 0.00000 -0.00706 -0.00706 2.06201 R12 2.06888 -0.00207 0.00000 -0.00602 -0.00602 2.06286 A1 1.91136 0.00030 0.00000 0.00257 0.00257 1.91393 A2 1.92021 -0.00062 0.00000 -0.00420 -0.00421 1.91600 A3 1.91260 -0.00027 0.00000 -0.00200 -0.00201 1.91059 A4 1.92240 0.00028 0.00000 0.00245 0.00245 1.92485 A5 1.91947 0.00011 0.00000 0.00137 0.00138 1.92085 A6 1.87758 0.00018 0.00000 -0.00028 -0.00029 1.87729 A7 1.89764 0.00165 0.00000 0.00655 0.00654 1.90418 A8 2.21104 -0.00105 0.00000 -0.00422 -0.00423 2.20681 A9 2.17432 -0.00061 0.00000 -0.00247 -0.00248 2.17184 A10 2.17867 -0.00119 0.00000 -0.00474 -0.00474 2.17393 A11 1.89764 0.00165 0.00000 0.00655 0.00654 1.90418 A12 2.17432 -0.00061 0.00000 -0.00247 -0.00248 2.17184 A13 2.21104 -0.00105 0.00000 -0.00422 -0.00423 2.20681 A14 1.91136 0.00030 0.00000 0.00257 0.00257 1.91393 A15 1.92021 -0.00062 0.00000 -0.00420 -0.00421 1.91600 A16 1.91260 -0.00027 0.00000 -0.00200 -0.00201 1.91059 A17 1.92240 0.00028 0.00000 0.00245 0.00245 1.92485 A18 1.91947 0.00011 0.00000 0.00137 0.00138 1.92085 A19 1.87758 0.00018 0.00000 -0.00028 -0.00029 1.87729 D1 -3.12280 -0.00007 0.00000 -0.00795 -0.00795 -3.13075 D2 0.03918 0.00001 0.00000 -0.00040 -0.00040 0.03879 D3 -1.00749 0.00008 0.00000 -0.00594 -0.00594 -1.01343 D4 2.15450 0.00016 0.00000 0.00161 0.00161 2.15611 D5 1.05348 -0.00022 0.00000 -0.01000 -0.00999 1.04348 D6 -2.06772 -0.00015 0.00000 -0.00245 -0.00244 -2.07017 D7 3.03560 -0.00057 0.00000 -0.02945 -0.02944 3.00616 D8 -0.12586 -0.00065 0.00000 -0.03683 -0.03684 -0.16269 D9 3.03560 -0.00057 0.00000 -0.02945 -0.02944 3.00616 D10 -0.12586 -0.00065 0.00000 -0.03683 -0.03684 -0.16269 D11 -3.12280 -0.00007 0.00000 -0.00795 -0.00795 -3.13075 D12 -1.00749 0.00008 0.00000 -0.00594 -0.00594 -1.01343 D13 1.05348 -0.00022 0.00000 -0.01000 -0.00999 1.04348 D14 0.03918 0.00001 0.00000 -0.00040 -0.00040 0.03879 D15 2.15450 0.00016 0.00000 0.00161 0.00161 2.15611 D16 -2.06772 -0.00015 0.00000 -0.00245 -0.00244 -2.07017 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.105454 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-2.707365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005988 0.008943 0.002301 2 6 0 0.009788 -0.017812 1.500507 3 8 0 1.328430 -0.001277 1.942115 4 6 0 1.713530 0.136581 3.271326 5 6 0 3.192404 -0.080319 3.378433 6 1 0 3.501667 0.014564 4.415923 7 1 0 3.449161 -1.069532 2.996090 8 1 0 3.713570 0.655892 2.763611 9 8 0 0.968938 0.415070 4.166541 10 8 0 -0.944775 -0.075479 2.220831 11 1 0 -1.033150 0.007358 -0.352619 12 1 0 0.516938 0.896829 -0.356671 13 1 0 0.524498 -0.863941 -0.382777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498528 0.000000 3 O 2.354497 1.390722 0.000000 4 C 3.695884 2.462189 1.390722 0.000000 5 C 4.651446 3.695884 2.354497 1.498528 0.000000 6 H 5.637707 4.549058 3.292862 2.126600 1.086753 7 H 4.697226 3.895147 2.597986 2.131403 1.091171 8 H 4.677445 3.970807 2.606841 2.127820 1.091616 9 O 4.296082 2.866199 2.291429 1.197240 2.410461 10 O 2.410461 1.197240 2.291429 2.866199 4.296082 11 H 1.086753 2.126600 3.292862 4.549058 5.637707 12 H 1.091171 2.131403 2.597986 3.895147 4.697226 13 H 1.091616 2.127820 2.606841 3.970807 4.677445 6 7 8 9 10 6 H 0.000000 7 H 1.787162 0.000000 8 H 1.785032 1.760979 0.000000 9 O 2.576298 3.118574 3.091797 0.000000 10 O 4.959576 4.571197 4.746545 2.772855 0.000000 11 H 6.580548 5.697776 5.715141 4.959576 2.576298 12 H 5.697776 4.868830 4.473552 4.571197 3.118574 13 H 5.715141 4.473552 4.730732 4.746545 3.091797 11 12 13 11 H 0.000000 12 H 1.787162 0.000000 13 H 1.785032 1.760979 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.325723 0.900398 2 6 0 0.101206 1.226927 -0.113501 3 8 0 -0.000000 -0.000000 0.533425 4 6 0 -0.101206 -1.226927 -0.113501 5 6 0 -0.000000 -2.325723 0.900398 6 1 0 -0.067038 -3.289591 0.402908 7 1 0 0.944459 -2.243741 1.440704 8 1 0 -0.806291 -2.223702 1.629173 9 8 0 -0.272612 -1.359362 -1.290983 10 8 0 0.272612 1.359362 -1.290983 11 1 0 0.067038 3.289591 0.402908 12 1 0 -0.944459 2.243741 1.440704 13 1 0 0.806291 2.223702 1.629173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4959551 1.8530757 1.4242866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.2486453889 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.325723 0.900398 2 C 2 1.9255 1.100 0.101206 1.226927 -0.113501 3 O 3 1.7500 1.100 0.000000 -0.000000 0.533425 4 C 4 1.9255 1.100 -0.101206 -1.226927 -0.113501 5 C 5 1.9255 1.100 -0.000000 -2.325723 0.900398 6 H 6 1.4430 1.100 -0.067038 -3.289591 0.402908 7 H 7 1.4430 1.100 0.944459 -2.243741 1.440704 8 H 8 1.4430 1.100 -0.806291 -2.223702 1.629173 9 O 9 1.7500 1.100 -0.272612 -1.359362 -1.290983 10 O 10 1.7500 1.100 0.272612 1.359362 -1.290983 11 H 11 1.4430 1.100 0.067038 3.289591 0.402908 12 H 12 1.4430 1.100 -0.944459 2.243741 1.440704 13 H 13 1.4430 1.100 0.806291 2.223702 1.629173 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 3.02D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 -0.000000 -0.000000 0.005225 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1098 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 639 593. Error on total polarization charges = 0.01058 SCF Done: E(RB3LYP) = -381.866851290 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049239 0.000368110 0.000279373 2 6 -0.001468255 -0.000363389 0.000498076 3 8 0.000268322 -0.000034871 -0.000255118 4 6 -0.000504366 0.000619752 0.001377472 5 6 -0.000328402 -0.000319032 0.000079684 6 1 -0.000030442 0.000015957 -0.000090909 7 1 0.000208974 -0.000070477 -0.000043431 8 1 0.000185787 -0.000086933 -0.000064518 9 8 0.000499769 0.000172112 -0.000999606 10 8 0.000986850 -0.000365313 -0.000413856 11 1 0.000086582 -0.000023253 0.000037531 12 1 0.000061137 0.000035374 -0.000213388 13 1 0.000083284 0.000051964 -0.000191312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468255 RMS 0.000464418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049788 RMS 0.000396226 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-2.71D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 5.0454D-01 2.2803D-01 Trust test= 1.27D+00 RLast= 7.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.00707 0.00971 0.00978 0.01051 Eigenvalues --- 0.01793 0.07399 0.07400 0.07540 0.07559 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16257 0.24681 0.24993 0.24998 0.25000 Eigenvalues --- 0.25515 0.31915 0.32841 0.34251 0.34258 Eigenvalues --- 0.34264 0.35174 0.35189 0.37125 0.46919 Eigenvalues --- 0.47772 1.03274 1.11376 RFO step: Lambda=-3.33298224D-04 EMin= 6.97548580D-03 Quartic linear search produced a step of 0.35949. Iteration 1 RMS(Cart)= 0.09086298 RMS(Int)= 0.00322952 Iteration 2 RMS(Cart)= 0.00513163 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 ClnCor: largest displacement from symmetrization is 1.51D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83181 0.00009 -0.00402 -0.00263 -0.00666 2.82515 R2 2.05367 -0.00009 -0.00001 -0.00037 -0.00038 2.05329 R3 2.06201 0.00013 -0.00254 -0.00140 -0.00394 2.05807 R4 2.06286 0.00006 -0.00216 -0.00138 -0.00355 2.05931 R5 2.62808 0.00029 -0.00108 0.00001 -0.00107 2.62701 R6 2.26245 -0.00102 -0.00399 -0.00438 -0.00837 2.25409 R7 2.62808 0.00029 -0.00108 0.00001 -0.00107 2.62701 R8 2.83181 0.00009 -0.00402 -0.00263 -0.00666 2.82515 R9 2.26245 -0.00102 -0.00399 -0.00438 -0.00837 2.25409 R10 2.05367 -0.00009 -0.00001 -0.00037 -0.00038 2.05329 R11 2.06201 0.00013 -0.00254 -0.00140 -0.00394 2.05807 R12 2.06286 0.00006 -0.00216 -0.00138 -0.00355 2.05931 A1 1.91393 -0.00009 0.00093 -0.00003 0.00089 1.91482 A2 1.91600 0.00022 -0.00151 0.00071 -0.00080 1.91520 A3 1.91059 0.00023 -0.00072 0.00143 0.00071 1.91130 A4 1.92485 -0.00007 0.00088 -0.00001 0.00087 1.92572 A5 1.92085 -0.00007 0.00049 -0.00013 0.00036 1.92120 A6 1.87729 -0.00022 -0.00010 -0.00197 -0.00208 1.87520 A7 1.90418 0.00005 0.00235 0.00215 0.00449 1.90866 A8 2.20681 0.00029 -0.00152 0.00049 -0.00104 2.20576 A9 2.17184 -0.00034 -0.00089 -0.00239 -0.00329 2.16855 A10 2.17393 -0.00049 -0.00170 -0.00390 -0.00561 2.16833 A11 1.90418 0.00005 0.00235 0.00215 0.00449 1.90866 A12 2.17184 -0.00034 -0.00089 -0.00239 -0.00329 2.16855 A13 2.20681 0.00029 -0.00152 0.00049 -0.00104 2.20576 A14 1.91393 -0.00009 0.00093 -0.00003 0.00089 1.91482 A15 1.91600 0.00022 -0.00151 0.00071 -0.00080 1.91520 A16 1.91059 0.00023 -0.00072 0.00143 0.00071 1.91130 A17 1.92485 -0.00007 0.00088 -0.00001 0.00087 1.92572 A18 1.92085 -0.00007 0.00049 -0.00013 0.00036 1.92120 A19 1.87729 -0.00022 -0.00010 -0.00197 -0.00208 1.87520 D1 -3.13075 0.00002 -0.00286 -0.00023 -0.00309 -3.13384 D2 0.03879 -0.00006 -0.00014 -0.00973 -0.00987 0.02891 D3 -1.01343 0.00001 -0.00214 0.00018 -0.00195 -1.01538 D4 2.15611 -0.00006 0.00058 -0.00931 -0.00874 2.14737 D5 1.04348 0.00001 -0.00359 -0.00094 -0.00453 1.03895 D6 -2.07017 -0.00007 -0.00088 -0.01044 -0.01132 -2.08149 D7 3.00616 -0.00105 -0.01058 -0.08563 -0.09621 2.90995 D8 -0.16269 -0.00096 -0.01324 -0.07631 -0.08956 -0.25225 D9 3.00616 -0.00105 -0.01058 -0.08563 -0.09621 2.90995 D10 -0.16269 -0.00096 -0.01324 -0.07631 -0.08956 -0.25225 D11 -3.13075 0.00002 -0.00286 -0.00023 -0.00309 -3.13384 D12 -1.01343 0.00001 -0.00214 0.00018 -0.00195 -1.01538 D13 1.04348 0.00001 -0.00359 -0.00094 -0.00453 1.03895 D14 0.03879 -0.00006 -0.00014 -0.00973 -0.00987 0.02891 D15 2.15611 -0.00006 0.00058 -0.00931 -0.00874 2.14737 D16 -2.07017 -0.00007 -0.00088 -0.01044 -0.01132 -2.08149 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.290937 0.001800 NO RMS Displacement 0.091843 0.001200 NO Predicted change in Energy=-2.113544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017098 0.030680 0.005703 2 6 0 0.025232 -0.078289 1.496130 3 8 0 1.345025 -0.003434 1.926337 4 6 0 1.726682 0.193342 3.248513 5 6 0 3.185637 -0.099733 3.392028 6 1 0 3.488534 0.044753 4.425456 7 1 0 3.387845 -1.122727 3.077857 8 1 0 3.755514 0.561101 2.739288 9 8 0 0.990730 0.561634 4.111958 10 8 0 -0.909675 -0.229436 2.221322 11 1 0 -1.047213 -0.019296 -0.336293 12 1 0 0.440666 0.967905 -0.307621 13 1 0 0.563131 -0.779621 -0.435066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495005 0.000000 3 O 2.354862 1.390156 0.000000 4 C 3.685518 2.457552 1.390156 0.000000 5 C 4.662801 3.685518 2.354862 1.495005 0.000000 6 H 5.641264 4.537680 3.292802 2.124004 1.086552 7 H 4.728860 3.860035 2.598448 2.126176 1.089086 8 H 4.688969 3.983625 2.605772 2.123845 1.089739 9 O 4.261333 2.860811 2.285118 1.192812 2.402774 10 O 2.402774 1.192812 2.285118 2.860811 4.261333 11 H 1.086552 2.124004 3.292802 4.537680 5.641264 12 H 1.089086 2.126176 2.598448 3.860035 4.728860 13 H 1.089739 2.123845 2.605772 3.983625 4.688969 6 7 8 9 10 6 H 0.000000 7 H 1.785825 0.000000 8 H 1.783551 1.756441 0.000000 9 O 2.569917 3.106863 3.086788 0.000000 10 O 4.927233 4.472169 4.759961 2.794966 0.000000 11 H 6.576576 5.704710 5.732560 4.927233 2.569917 12 H 5.704710 4.951572 4.520770 4.472169 3.106863 13 H 5.732560 4.520770 4.697379 4.759961 3.086788 11 12 13 11 H 0.000000 12 H 1.785825 0.000000 13 H 1.783551 1.756441 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.331400 0.873432 2 6 0 0.170669 1.216866 -0.108263 3 8 0 0.000000 0.000000 0.541847 4 6 0 -0.170669 -1.216866 -0.108263 5 6 0 -0.000000 -2.331400 0.873432 6 1 0 -0.124526 -3.285929 0.369483 7 1 0 0.986540 -2.270739 1.330779 8 1 0 -0.736273 -2.230301 1.670433 9 8 0 -0.434768 -1.328132 -1.266137 10 8 0 0.434768 1.328132 -1.266137 11 1 0 0.124526 3.285929 0.369483 12 1 0 -0.986540 2.270739 1.330779 13 1 0 0.736273 2.230301 1.670433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5317322 1.8415501 1.4428084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8014502896 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.331400 0.873432 2 C 2 1.9255 1.100 0.170669 1.216866 -0.108263 3 O 3 1.7500 1.100 0.000000 0.000000 0.541847 4 C 4 1.9255 1.100 -0.170669 -1.216866 -0.108263 5 C 5 1.9255 1.100 -0.000000 -2.331400 0.873432 6 H 6 1.4430 1.100 -0.124526 -3.285929 0.369483 7 H 7 1.4430 1.100 0.986540 -2.270739 1.330779 8 H 8 1.4430 1.100 -0.736273 -2.230301 1.670433 9 O 9 1.7500 1.100 -0.434768 -1.328132 -1.266137 10 O 10 1.7500 1.100 0.434768 1.328132 -1.266137 11 H 11 1.4430 1.100 0.124526 3.285929 0.369483 12 H 12 1.4430 1.100 -0.986540 2.270739 1.330779 13 H 13 1.4430 1.100 0.736273 2.230301 1.670433 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.02D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000000 -0.000000 0.014535 Ang= 1.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1114 74. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1089 544. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -381.867143611 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565449 -0.000556957 -0.000718128 2 6 0.003049584 0.003017013 -0.002837961 3 8 0.000916942 -0.000119166 -0.000871819 4 6 0.002526783 -0.003741720 -0.002463992 5 6 0.000762984 0.000531285 0.000530313 6 1 0.000069464 0.000078359 0.000009010 7 1 0.000403354 -0.001456704 -0.000318822 8 1 0.001033106 0.000697070 -0.000697268 9 8 -0.004803928 0.003392489 0.003926586 10 8 -0.004544000 -0.002177629 0.004961328 11 1 -0.000016662 -0.000085221 -0.000059214 12 1 0.000529339 0.001335491 -0.000567973 13 1 0.000638482 -0.000914310 -0.000892062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961328 RMS 0.002061255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006853928 RMS 0.001658889 Search for a local minimum. Step number 3 out of a maximum of 57 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= -2.92D-04 DEPred=-2.11D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6622D-01 Trust test= 1.38D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00707 0.00719 0.00970 0.01793 Eigenvalues --- 0.01843 0.07390 0.07392 0.07543 0.07575 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16230 0.24494 0.24996 0.25000 0.25011 Eigenvalues --- 0.25562 0.31915 0.33036 0.34251 0.34262 Eigenvalues --- 0.34264 0.35189 0.35199 0.40477 0.46919 Eigenvalues --- 0.48201 1.03274 2.10216 RFO step: Lambda=-5.67989658D-04 EMin= 2.43271543D-03 Quartic linear search produced a step of 0.32100. Iteration 1 RMS(Cart)= 0.16562215 RMS(Int)= 0.01261127 Iteration 2 RMS(Cart)= 0.02133677 RMS(Int)= 0.00041960 Iteration 3 RMS(Cart)= 0.00024913 RMS(Int)= 0.00039365 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00039365 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82515 0.00220 -0.00214 -0.00906 -0.01119 2.81396 R2 2.05329 0.00004 -0.00012 -0.00028 -0.00040 2.05288 R3 2.05807 0.00153 -0.00126 -0.00533 -0.00660 2.05148 R4 2.05931 0.00138 -0.00114 -0.00451 -0.00565 2.05366 R5 2.62701 0.00087 -0.00034 -0.00174 -0.00209 2.62493 R6 2.25409 0.00685 -0.00269 -0.01094 -0.01362 2.24047 R7 2.62701 0.00087 -0.00034 -0.00174 -0.00209 2.62493 R8 2.82515 0.00220 -0.00214 -0.00906 -0.01119 2.81396 R9 2.25409 0.00685 -0.00269 -0.01094 -0.01362 2.24047 R10 2.05329 0.00004 -0.00012 -0.00028 -0.00040 2.05288 R11 2.05807 0.00153 -0.00126 -0.00533 -0.00660 2.05148 R12 2.05931 0.00138 -0.00114 -0.00451 -0.00565 2.05366 A1 1.91482 -0.00009 0.00029 0.00211 0.00239 1.91721 A2 1.91520 0.00013 -0.00026 -0.00344 -0.00369 1.91151 A3 1.91130 0.00052 0.00023 0.00253 0.00275 1.91405 A4 1.92572 -0.00011 0.00028 0.00173 0.00201 1.92772 A5 1.92120 -0.00025 0.00012 -0.00021 -0.00010 1.92110 A6 1.87520 -0.00020 -0.00067 -0.00281 -0.00348 1.87172 A7 1.90866 0.00006 0.00144 0.00960 0.00996 1.91863 A8 2.20576 0.00126 -0.00034 -0.00007 -0.00150 2.20427 A9 2.16855 -0.00133 -0.00106 -0.01121 -0.01333 2.15523 A10 2.16833 -0.00149 -0.00180 -0.01546 -0.01726 2.15106 A11 1.90866 0.00006 0.00144 0.00960 0.00996 1.91863 A12 2.16855 -0.00133 -0.00106 -0.01121 -0.01333 2.15523 A13 2.20576 0.00126 -0.00034 -0.00007 -0.00150 2.20427 A14 1.91482 -0.00009 0.00029 0.00211 0.00239 1.91721 A15 1.91520 0.00013 -0.00026 -0.00344 -0.00369 1.91151 A16 1.91130 0.00052 0.00023 0.00253 0.00275 1.91405 A17 1.92572 -0.00011 0.00028 0.00173 0.00201 1.92772 A18 1.92120 -0.00025 0.00012 -0.00021 -0.00010 1.92110 A19 1.87520 -0.00020 -0.00067 -0.00281 -0.00348 1.87172 D1 -3.13384 -0.00047 -0.00099 -0.05763 -0.05867 3.09067 D2 0.02891 0.00041 -0.00317 0.02884 0.02572 0.05463 D3 -1.01538 -0.00058 -0.00063 -0.05634 -0.05702 -1.07241 D4 2.14737 0.00030 -0.00281 0.03013 0.02737 2.17474 D5 1.03895 -0.00044 -0.00146 -0.06029 -0.06180 0.97715 D6 -2.08149 0.00044 -0.00363 0.02618 0.02260 -2.05889 D7 2.90995 -0.00044 -0.03088 -0.11007 -0.14123 2.76872 D8 -0.25225 -0.00126 -0.02875 -0.19414 -0.22261 -0.47486 D9 2.90995 -0.00044 -0.03088 -0.11007 -0.14123 2.76872 D10 -0.25225 -0.00126 -0.02875 -0.19414 -0.22261 -0.47486 D11 -3.13384 -0.00047 -0.00099 -0.05763 -0.05867 3.09067 D12 -1.01538 -0.00058 -0.00063 -0.05634 -0.05702 -1.07241 D13 1.03895 -0.00044 -0.00146 -0.06029 -0.06180 0.97715 D14 0.02891 0.00041 -0.00317 0.02884 0.02572 0.05463 D15 2.14737 0.00030 -0.00281 0.03013 0.02737 2.17474 D16 -2.08149 0.00044 -0.00363 0.02618 0.02260 -2.05889 Item Value Threshold Converged? Maximum Force 0.006854 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.556193 0.001800 NO RMS Displacement 0.180882 0.001200 NO Predicted change in Energy=-4.502805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045839 0.078139 0.017288 2 6 0 0.062896 -0.155117 1.483962 3 8 0 1.383109 -0.008383 1.890127 4 6 0 1.750674 0.262157 3.202059 5 6 0 3.166563 -0.140977 3.425905 6 1 0 3.468467 0.118231 4.436744 7 1 0 3.270016 -1.209014 3.261248 8 1 0 3.807688 0.359642 2.705236 9 8 0 1.053744 0.834210 3.971930 10 8 0 -0.805343 -0.523760 2.202238 11 1 0 -1.069157 -0.087314 -0.307638 12 1 0 0.265942 1.092212 -0.212855 13 1 0 0.626249 -0.593146 -0.510632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489082 0.000000 3 O 2.357308 1.389051 0.000000 4 C 3.661159 2.444293 1.389051 0.000000 5 C 4.688945 3.661159 2.357308 1.489082 0.000000 6 H 5.646551 4.515701 3.293935 2.120371 1.086338 7 H 4.814035 3.815110 2.623339 2.115714 1.085596 8 H 4.706801 3.972399 2.584265 2.118406 1.086750 9 O 4.173718 2.854914 2.269879 1.185604 2.390216 10 O 2.390216 1.185604 2.269879 2.854914 4.173718 11 H 1.086338 2.120371 3.293935 4.515701 5.646551 12 H 1.085596 2.115714 2.623339 3.815110 4.814035 13 H 1.086750 2.118406 2.584265 3.972399 4.706801 6 7 8 9 10 6 H 0.000000 7 H 1.784027 0.000000 8 H 1.780863 1.748978 0.000000 9 O 2.561164 3.097046 3.068214 0.000000 10 O 4.865247 4.266102 4.723713 2.903808 0.000000 11 H 6.568215 5.729187 5.749851 4.865247 2.561164 12 H 5.729187 5.137071 4.647136 4.266102 3.097046 13 H 5.749851 4.647136 4.622895 4.723713 3.068214 11 12 13 11 H 0.000000 12 H 1.784027 0.000000 13 H 1.780863 1.748978 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.344472 0.801612 2 6 0 0.265844 1.192883 -0.104221 3 8 0 0.000000 0.000000 0.555947 4 6 0 -0.265844 -1.192883 -0.104221 5 6 0 -0.000000 -2.344472 0.801612 6 1 0 -0.257184 -3.274022 0.301686 7 1 0 1.046765 -2.345561 1.089361 8 1 0 -0.584117 -2.236425 1.711644 9 8 0 -0.741401 -1.248339 -1.188853 10 8 0 0.741401 1.248339 -1.188853 11 1 0 0.257184 3.274022 0.301686 12 1 0 -1.046765 2.345561 1.089361 13 1 0 0.584117 2.236425 1.711644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5705720 1.7984588 1.4943904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6166697714 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.344472 0.801612 2 C 2 1.9255 1.100 0.265844 1.192883 -0.104221 3 O 3 1.7500 1.100 0.000000 0.000000 0.555947 4 C 4 1.9255 1.100 -0.265844 -1.192883 -0.104221 5 C 5 1.9255 1.100 -0.000000 -2.344472 0.801612 6 H 6 1.4430 1.100 -0.257184 -3.274022 0.301686 7 H 7 1.4430 1.100 1.046765 -2.345561 1.089361 8 H 8 1.4430 1.100 -0.584117 -2.236425 1.711644 9 O 9 1.7500 1.100 -0.741401 -1.248339 -1.188853 10 O 10 1.7500 1.100 0.741401 1.248339 -1.188853 11 H 11 1.4430 1.100 0.257184 3.274022 0.301686 12 H 12 1.4430 1.100 -1.046765 2.345561 1.089361 13 H 13 1.4430 1.100 0.584117 2.236425 1.711644 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.36D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999644 0.000000 0.000000 0.026694 Ang= 3.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4620243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 981 456. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1110 485. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -381.866720583 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0033 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002354904 0.002103702 -0.001821573 2 6 0.012661020 -0.002324987 -0.011422382 3 8 0.000320538 -0.000041657 -0.000304764 4 6 0.012143574 -0.000898627 -0.012161573 5 6 0.001421620 -0.001982413 0.002708930 6 1 0.000109372 -0.000161263 0.000209316 7 1 0.001234069 -0.004162480 -0.000082458 8 1 0.001703113 0.001700537 -0.002150186 9 8 -0.015755800 0.007054903 0.012488059 10 8 -0.013966009 -0.003192246 0.015771134 11 1 -0.000180887 0.000170557 -0.000141321 12 1 0.000695688 0.003911688 -0.001752336 13 1 0.001968605 -0.002177715 -0.001340847 ------------------------------------------------------------------- Cartesian Forces: Max 0.015771134 RMS 0.006376591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020775761 RMS 0.004864554 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 4.23D-04 DEPred=-4.50D-04 R=-9.39D-01 Trust test=-9.39D-01 RLast= 4.07D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.00707 0.00768 0.01002 0.01793 Eigenvalues --- 0.04035 0.07371 0.07387 0.07550 0.07579 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16162 Eigenvalues --- 0.16321 0.24725 0.24909 0.24993 0.25000 Eigenvalues --- 0.25472 0.31915 0.33002 0.34251 0.34264 Eigenvalues --- 0.34275 0.35189 0.35201 0.39559 0.46919 Eigenvalues --- 0.47874 1.03274 1.88770 RFO step: Lambda=-4.57211492D-04 EMin= 5.49332587D-03 Quartic linear search produced a step of -0.64305. Iteration 1 RMS(Cart)= 0.03139625 RMS(Int)= 0.00075513 Iteration 2 RMS(Cart)= 0.00101764 RMS(Int)= 0.00011468 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00011468 ClnCor: largest displacement from symmetrization is 4.34D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81396 0.00559 0.00720 0.00121 0.00841 2.82236 R2 2.05288 0.00019 0.00026 0.00017 0.00043 2.05331 R3 2.05148 0.00422 0.00424 0.00137 0.00561 2.05709 R4 2.05366 0.00322 0.00363 0.00093 0.00456 2.05822 R5 2.62493 0.00149 0.00134 -0.00005 0.00129 2.62622 R6 2.24047 0.02078 0.00876 0.00161 0.01037 2.25083 R7 2.62493 0.00149 0.00134 -0.00005 0.00129 2.62622 R8 2.81396 0.00559 0.00720 0.00121 0.00841 2.82236 R9 2.24047 0.02078 0.00876 0.00161 0.01037 2.25083 R10 2.05288 0.00019 0.00026 0.00017 0.00043 2.05331 R11 2.05148 0.00422 0.00424 0.00137 0.00561 2.05709 R12 2.05366 0.00322 0.00363 0.00093 0.00456 2.05822 A1 1.91721 -0.00009 -0.00154 0.00109 -0.00045 1.91677 A2 1.91151 0.00148 0.00237 0.00055 0.00292 1.91443 A3 1.91405 -0.00058 -0.00177 0.00027 -0.00150 1.91255 A4 1.92772 -0.00071 -0.00129 -0.00029 -0.00158 1.92615 A5 1.92110 0.00006 0.00006 -0.00068 -0.00061 1.92049 A6 1.87172 -0.00014 0.00224 -0.00098 0.00126 1.87298 A7 1.91863 0.00081 -0.00641 0.00815 0.00171 1.92034 A8 2.20427 0.00340 0.00096 0.00566 0.00659 2.21086 A9 2.15523 -0.00390 0.00857 -0.01238 -0.00386 2.15137 A10 2.15106 -0.00522 0.01110 -0.01758 -0.00648 2.14458 A11 1.91863 0.00081 -0.00641 0.00815 0.00171 1.92034 A12 2.15523 -0.00390 0.00857 -0.01238 -0.00386 2.15137 A13 2.20427 0.00340 0.00096 0.00566 0.00659 2.21086 A14 1.91721 -0.00009 -0.00154 0.00109 -0.00045 1.91677 A15 1.91151 0.00148 0.00237 0.00055 0.00292 1.91443 A16 1.91405 -0.00058 -0.00177 0.00027 -0.00150 1.91255 A17 1.92772 -0.00071 -0.00129 -0.00029 -0.00158 1.92615 A18 1.92110 0.00006 0.00006 -0.00068 -0.00061 1.92049 A19 1.87172 -0.00014 0.00224 -0.00098 0.00126 1.87298 D1 3.09067 0.00131 0.03773 -0.00697 0.03087 3.12154 D2 0.05463 -0.00160 -0.01654 -0.02101 -0.03766 0.01697 D3 -1.07241 0.00132 0.03667 -0.00628 0.03050 -1.04190 D4 2.17474 -0.00159 -0.01760 -0.02032 -0.03803 2.13671 D5 0.97715 0.00167 0.03974 -0.00699 0.03286 1.01001 D6 -2.05889 -0.00124 -0.01453 -0.02103 -0.03567 -2.09456 D7 2.76872 -0.00132 0.09082 -0.09499 -0.00383 2.76489 D8 -0.47486 0.00201 0.14315 -0.08016 0.06265 -0.41221 D9 2.76872 -0.00132 0.09082 -0.09499 -0.00383 2.76489 D10 -0.47486 0.00201 0.14315 -0.08016 0.06265 -0.41221 D11 3.09067 0.00131 0.03773 -0.00697 0.03087 3.12154 D12 -1.07241 0.00132 0.03667 -0.00628 0.03050 -1.04190 D13 0.97715 0.00167 0.03974 -0.00699 0.03286 1.01001 D14 0.05463 -0.00160 -0.01654 -0.02101 -0.03766 0.01697 D15 2.17474 -0.00159 -0.01760 -0.02032 -0.03803 2.13671 D16 -2.05889 -0.00124 -0.01453 -0.02103 -0.03567 -2.09456 Item Value Threshold Converged? Maximum Force 0.020776 0.000450 NO RMS Force 0.004865 0.000300 NO Maximum Displacement 0.096514 0.001800 NO RMS Displacement 0.031408 0.001200 NO Predicted change in Energy=-4.013140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049050 0.070528 0.010783 2 6 0 0.069512 -0.161936 1.481341 3 8 0 1.391402 -0.009461 1.882242 4 6 0 1.754465 0.267623 3.194786 5 6 0 3.173900 -0.133903 3.428487 6 1 0 3.460435 0.102749 4.449527 7 1 0 3.289285 -1.199820 3.240122 8 1 0 3.821831 0.391074 2.727873 9 8 0 1.023844 0.787257 3.978923 10 8 0 -0.807143 -0.472688 2.225386 11 1 0 -1.080046 -0.069373 -0.302430 12 1 0 0.286406 1.077855 -0.229506 13 1 0 0.600169 -0.623027 -0.521920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493531 0.000000 3 O 2.362976 1.389735 0.000000 4 C 3.664612 2.441205 1.389735 0.000000 5 C 4.702116 3.664612 2.362976 1.493531 0.000000 6 H 5.658619 4.514260 3.299157 2.124122 1.086567 7 H 4.815277 3.812801 2.619686 2.123940 1.088566 8 H 4.740153 3.992438 2.604324 2.123029 1.089163 9 O 4.172641 2.837187 2.272868 1.191090 2.402968 10 O 2.402968 1.191090 2.272868 2.837187 4.172641 11 H 1.086567 2.124122 3.299157 4.514260 5.658619 12 H 1.088566 2.123940 2.619686 3.812801 4.815277 13 H 1.089163 2.123029 2.604324 3.992438 4.740153 6 7 8 9 10 6 H 0.000000 7 H 1.785676 0.000000 8 H 1.782647 1.754124 0.000000 9 O 2.574295 3.102664 3.090440 0.000000 10 O 4.846664 4.282422 4.735608 2.831054 0.000000 11 H 6.574701 5.737477 5.781276 4.846664 2.574295 12 H 5.737477 5.122832 4.660149 4.282422 3.102664 13 H 5.781276 4.660149 4.687074 4.735608 3.090440 11 12 13 11 H 0.000000 12 H 1.785676 0.000000 13 H 1.782647 1.754124 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.351058 0.806812 2 6 0 0.267987 1.190820 -0.094669 3 8 0 0.000000 0.000000 0.569781 4 6 0 -0.267987 -1.190820 -0.094669 5 6 0 -0.000000 -2.351058 0.806812 6 1 0 -0.229864 -3.279304 0.290914 7 1 0 1.042705 -2.339576 1.119236 8 1 0 -0.608702 -2.263106 1.705712 9 8 0 -0.687451 -1.237387 -1.208480 10 8 0 0.687451 1.237387 -1.208480 11 1 0 0.229864 3.279304 0.290914 12 1 0 -1.042705 2.339576 1.119236 13 1 0 0.608702 2.263106 1.705712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5531633 1.8140475 1.4887909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3736951928 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.351058 0.806812 2 C 2 1.9255 1.100 0.267987 1.190820 -0.094669 3 O 3 1.7500 1.100 0.000000 0.000000 0.569781 4 C 4 1.9255 1.100 -0.267987 -1.190820 -0.094669 5 C 5 1.9255 1.100 -0.000000 -2.351058 0.806812 6 H 6 1.4430 1.100 -0.229864 -3.279304 0.290914 7 H 7 1.4430 1.100 1.042705 -2.339576 1.119236 8 H 8 1.4430 1.100 -0.608702 -2.263106 1.705712 9 O 9 1.7500 1.100 -0.687451 -1.237387 -1.208480 10 O 10 1.7500 1.100 0.687451 1.237387 -1.208480 11 H 11 1.4430 1.100 0.229864 3.279304 0.290914 12 H 12 1.4430 1.100 -1.042705 2.339576 1.119236 13 H 13 1.4430 1.100 0.608702 2.263106 1.705712 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.22D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999731 -0.000000 0.000000 0.023198 Ang= 2.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000000 -0.000000 -0.003097 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. Inv3: Mode=1 IEnd= 4650075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1163 169. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1129 593. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -381.867569555 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754874 -0.000851575 -0.000839186 2 6 0.005093563 0.003887333 -0.004482057 3 8 0.001521986 -0.000197798 -0.001447089 4 6 0.004120763 -0.005084830 -0.004278830 5 6 0.000914890 0.000830779 0.000687045 6 1 0.000021518 0.000040384 0.000036416 7 1 0.000169151 -0.002002769 -0.000128410 8 1 0.001227253 0.000782621 -0.001004614 9 8 -0.006589707 0.005223825 0.006111361 10 8 -0.007028158 -0.003454042 0.006836366 11 1 -0.000040628 -0.000037901 -0.000018246 12 1 0.000405085 0.001928142 -0.000417568 13 1 0.000939158 -0.001064169 -0.001055188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007028158 RMS 0.003043425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010344181 RMS 0.002295484 Search for a local minimum. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -4.26D-04 DEPred=-4.01D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 4.2426D-01 9.5003D-01 Trust test= 1.06D+00 RLast= 3.17D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00707 0.00775 0.00967 0.01793 Eigenvalues --- 0.03894 0.07373 0.07411 0.07541 0.07575 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16128 Eigenvalues --- 0.16427 0.24920 0.24989 0.25000 0.25478 Eigenvalues --- 0.25738 0.31915 0.33129 0.34251 0.34264 Eigenvalues --- 0.34272 0.35189 0.35202 0.38851 0.46919 Eigenvalues --- 0.48004 1.03274 1.81477 RFO step: Lambda=-1.85362545D-04 EMin= 3.58564266D-03 Quartic linear search produced a step of 0.34303. Iteration 1 RMS(Cart)= 0.07197731 RMS(Int)= 0.00201001 Iteration 2 RMS(Cart)= 0.00295098 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001949 ClnCor: largest displacement from symmetrization is 5.60D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82236 0.00225 -0.00096 0.00186 0.00091 2.82327 R2 2.05331 0.00005 0.00001 0.00009 0.00010 2.05341 R3 2.05709 0.00200 -0.00034 0.00293 0.00259 2.05968 R4 2.05822 0.00175 -0.00037 0.00239 0.00201 2.06023 R5 2.62622 0.00127 -0.00027 0.00141 0.00114 2.62736 R6 2.25083 0.01034 -0.00112 0.00554 0.00443 2.25526 R7 2.62622 0.00127 -0.00027 0.00141 0.00114 2.62736 R8 2.82236 0.00225 -0.00096 0.00186 0.00091 2.82327 R9 2.25083 0.01034 -0.00112 0.00554 0.00443 2.25526 R10 2.05331 0.00005 0.00001 0.00009 0.00010 2.05341 R11 2.05709 0.00200 -0.00034 0.00293 0.00259 2.05968 R12 2.05822 0.00175 -0.00037 0.00239 0.00201 2.06023 A1 1.91677 -0.00011 0.00067 -0.00006 0.00060 1.91737 A2 1.91443 -0.00004 -0.00026 -0.00117 -0.00143 1.91300 A3 1.91255 0.00039 0.00043 0.00056 0.00099 1.91354 A4 1.92615 -0.00008 0.00015 -0.00051 -0.00036 1.92578 A5 1.92049 -0.00014 -0.00024 0.00025 0.00000 1.92049 A6 1.87298 -0.00001 -0.00076 0.00096 0.00019 1.87317 A7 1.92034 -0.00044 0.00400 0.00075 0.00473 1.92507 A8 2.21086 0.00097 0.00175 0.00171 0.00344 2.21430 A9 2.15137 -0.00055 -0.00589 -0.00256 -0.00848 2.14289 A10 2.14458 -0.00081 -0.00814 -0.00496 -0.01311 2.13148 A11 1.92034 -0.00044 0.00400 0.00075 0.00473 1.92507 A12 2.15137 -0.00055 -0.00589 -0.00256 -0.00848 2.14289 A13 2.21086 0.00097 0.00175 0.00171 0.00344 2.21430 A14 1.91677 -0.00011 0.00067 -0.00006 0.00060 1.91737 A15 1.91443 -0.00004 -0.00026 -0.00117 -0.00143 1.91300 A16 1.91255 0.00039 0.00043 0.00056 0.00099 1.91354 A17 1.92615 -0.00008 0.00015 -0.00051 -0.00036 1.92578 A18 1.92049 -0.00014 -0.00024 0.00025 0.00000 1.92049 A19 1.87298 -0.00001 -0.00076 0.00096 0.00019 1.87317 D1 3.12154 -0.00034 -0.00954 -0.00901 -0.01857 3.10298 D2 0.01697 0.00033 -0.00410 -0.00602 -0.01010 0.00687 D3 -1.04190 -0.00053 -0.00910 -0.01044 -0.01955 -1.06146 D4 2.13671 0.00014 -0.00366 -0.00744 -0.01108 2.12562 D5 1.01001 -0.00033 -0.00993 -0.00963 -0.01958 0.99044 D6 -2.09456 0.00033 -0.00449 -0.00664 -0.01111 -2.10567 D7 2.76489 -0.00002 -0.04976 -0.01398 -0.06379 2.70110 D8 -0.41221 -0.00062 -0.05487 -0.01674 -0.07156 -0.48377 D9 2.76489 -0.00002 -0.04976 -0.01398 -0.06379 2.70110 D10 -0.41221 -0.00062 -0.05487 -0.01674 -0.07156 -0.48377 D11 3.12154 -0.00034 -0.00954 -0.00901 -0.01857 3.10298 D12 -1.04190 -0.00053 -0.00910 -0.01044 -0.01955 -1.06146 D13 1.01001 -0.00033 -0.00993 -0.00963 -0.01958 0.99044 D14 0.01697 0.00033 -0.00410 -0.00602 -0.01010 0.00687 D15 2.13671 0.00014 -0.00366 -0.00744 -0.01108 2.12562 D16 -2.09456 0.00033 -0.00449 -0.00664 -0.01111 -2.10567 Item Value Threshold Converged? Maximum Force 0.010344 0.000450 NO RMS Force 0.002295 0.000300 NO Maximum Displacement 0.197742 0.001800 NO RMS Displacement 0.073281 0.001200 NO Predicted change in Energy=-1.423838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065546 0.087768 0.014497 2 6 0 0.093829 -0.197098 1.472414 3 8 0 1.416830 -0.012766 1.858065 4 6 0 1.769061 0.297728 3.166715 5 6 0 3.167212 -0.148129 3.446816 6 1 0 3.448560 0.132676 4.458118 7 1 0 3.239064 -1.228238 3.319687 8 1 0 3.848410 0.309294 2.728949 9 8 0 1.041371 0.882372 3.910313 10 8 0 -0.751372 -0.577328 2.224305 11 1 0 -1.093090 -0.096062 -0.287330 12 1 0 0.209417 1.122804 -0.188122 13 1 0 0.611264 -0.546142 -0.558816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494012 0.000000 3 O 2.367761 1.390337 0.000000 4 C 3.653265 2.433498 1.390337 0.000000 5 C 4.720931 3.653265 2.367761 1.494012 0.000000 6 H 5.665398 4.503044 3.302932 2.125014 1.086619 7 H 4.855574 3.790537 2.633296 2.124355 1.089935 8 H 4.768267 3.991515 2.602833 2.124963 1.090229 9 O 4.127233 2.829566 2.270235 1.193432 2.407481 10 O 2.407481 1.193432 2.270235 2.829566 4.127233 11 H 1.086619 2.125014 3.302932 4.503044 5.665398 12 H 1.089935 2.124355 2.633296 3.790537 4.855574 13 H 1.090229 2.124963 2.602833 3.991515 4.768267 6 7 8 9 10 6 H 0.000000 7 H 1.786617 0.000000 8 H 1.783564 1.756211 0.000000 9 O 2.580057 3.103767 3.098953 0.000000 10 O 4.809726 4.188929 4.711556 2.861342 0.000000 11 H 6.572533 5.749779 5.803505 4.809726 2.580057 12 H 5.749779 5.197200 4.734276 4.188929 3.103767 13 H 5.803505 4.734276 4.692577 4.711556 3.098953 11 12 13 11 H 0.000000 12 H 1.786617 0.000000 13 H 1.783564 1.756211 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 2.360465 0.770990 2 6 0 0.307975 1.177127 -0.087459 3 8 0 0.000000 0.000000 0.585268 4 6 0 -0.307975 -1.177127 -0.087459 5 6 0 -0.000000 -2.360465 0.770990 6 1 0 -0.279565 -3.274353 0.253890 7 1 0 1.063053 -2.371211 1.011326 8 1 0 -0.544837 -2.282153 1.712064 9 8 0 -0.793818 -1.190240 -1.177442 10 8 0 0.793818 1.190240 -1.177442 11 1 0 0.279565 3.274353 0.253890 12 1 0 -1.063053 2.371211 1.011326 13 1 0 0.544837 2.282153 1.712064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5332460 1.7971746 1.5133526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3149483383 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 2.360465 0.770990 2 C 2 1.9255 1.100 0.307975 1.177127 -0.087459 3 O 3 1.7500 1.100 0.000000 0.000000 0.585268 4 C 4 1.9255 1.100 -0.307975 -1.177127 -0.087459 5 C 5 1.9255 1.100 -0.000000 -2.360465 0.770990 6 H 6 1.4430 1.100 -0.279565 -3.274353 0.253890 7 H 7 1.4430 1.100 1.063053 -2.371211 1.011326 8 H 8 1.4430 1.100 -0.544837 -2.282153 1.712064 9 O 9 1.7500 1.100 -0.793818 -1.190240 -1.177442 10 O 10 1.7500 1.100 0.793818 1.190240 -1.177442 11 H 11 1.4430 1.100 0.279565 3.274353 0.253890 12 H 12 1.4430 1.100 -1.063053 2.371211 1.011326 13 H 13 1.4430 1.100 0.544837 2.282153 1.712064 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.06D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 -0.000000 -0.000000 0.009920 Ang= 1.14 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 875 135. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 942 423. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -381.867704759 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462535 -0.000706500 -0.000608399 2 6 0.003362686 0.002551033 -0.002999769 3 8 0.000737404 -0.000095833 -0.000701116 4 6 0.002762911 -0.003347118 -0.002824387 5 6 0.000678832 0.000678390 0.000402746 6 1 0.000024022 0.000008634 0.000017585 7 1 -0.000033433 -0.001185830 0.000044194 8 1 0.000720793 0.000358713 -0.000619057 9 8 -0.004237885 0.003114389 0.003685624 10 8 -0.004244518 -0.002012013 0.004379359 11 1 -0.000017587 -0.000009470 -0.000023703 12 1 0.000115332 0.001175187 -0.000122062 13 1 0.000593980 -0.000529582 -0.000631016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379359 RMS 0.001922927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006407873 RMS 0.001411384 Search for a local minimum. Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -1.35D-04 DEPred=-1.42D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.1352D-01 4.4247D-01 Trust test= 9.50D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00707 0.00966 0.01253 0.01793 Eigenvalues --- 0.05149 0.07371 0.07449 0.07542 0.07566 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16137 Eigenvalues --- 0.16573 0.24071 0.24984 0.25000 0.25241 Eigenvalues --- 0.25556 0.31915 0.33152 0.34251 0.34264 Eigenvalues --- 0.34280 0.35189 0.35196 0.36721 0.46919 Eigenvalues --- 0.47709 1.03274 1.07638 RFO step: Lambda=-1.52191282D-04 EMin= 5.67487839D-03 Quartic linear search produced a step of 0.05134. Iteration 1 RMS(Cart)= 0.01688154 RMS(Int)= 0.00010167 Iteration 2 RMS(Cart)= 0.00021441 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 6.37D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82327 0.00131 0.00005 0.00362 0.00367 2.82694 R2 2.05341 0.00003 0.00001 0.00007 0.00007 2.05349 R3 2.05968 0.00116 0.00013 0.00317 0.00330 2.06298 R4 2.06023 0.00101 0.00010 0.00268 0.00278 2.06302 R5 2.62736 0.00057 0.00006 0.00107 0.00113 2.62849 R6 2.25526 0.00641 0.00023 0.00591 0.00614 2.26139 R7 2.62736 0.00057 0.00006 0.00107 0.00113 2.62849 R8 2.82327 0.00131 0.00005 0.00362 0.00367 2.82694 R9 2.25526 0.00641 0.00023 0.00591 0.00614 2.26139 R10 2.05341 0.00003 0.00001 0.00007 0.00007 2.05349 R11 2.05968 0.00116 0.00013 0.00317 0.00330 2.06298 R12 2.06023 0.00101 0.00010 0.00268 0.00278 2.06302 A1 1.91737 -0.00003 0.00003 -0.00035 -0.00032 1.91705 A2 1.91300 -0.00012 -0.00007 -0.00061 -0.00068 1.91232 A3 1.91354 0.00022 0.00005 0.00108 0.00113 1.91466 A4 1.92578 -0.00004 -0.00002 -0.00095 -0.00097 1.92481 A5 1.92049 -0.00007 0.00000 0.00001 0.00001 1.92050 A6 1.87317 0.00004 0.00001 0.00085 0.00086 1.87404 A7 1.92507 -0.00009 0.00024 -0.00014 0.00010 1.92517 A8 2.21430 0.00055 0.00018 0.00198 0.00216 2.21646 A9 2.14289 -0.00046 -0.00044 -0.00187 -0.00231 2.14058 A10 2.13148 -0.00075 -0.00067 -0.00325 -0.00393 2.12755 A11 1.92507 -0.00009 0.00024 -0.00014 0.00010 1.92517 A12 2.14289 -0.00046 -0.00044 -0.00187 -0.00231 2.14058 A13 2.21430 0.00055 0.00018 0.00198 0.00216 2.21646 A14 1.91737 -0.00003 0.00003 -0.00035 -0.00032 1.91705 A15 1.91300 -0.00012 -0.00007 -0.00061 -0.00068 1.91232 A16 1.91354 0.00022 0.00005 0.00108 0.00113 1.91466 A17 1.92578 -0.00004 -0.00002 -0.00095 -0.00097 1.92481 A18 1.92049 -0.00007 0.00000 0.00001 0.00001 1.92050 A19 1.87317 0.00004 0.00001 0.00085 0.00086 1.87404 D1 3.10298 -0.00015 -0.00095 -0.00921 -0.01016 3.09281 D2 0.00687 0.00013 -0.00052 -0.00839 -0.00891 -0.00204 D3 -1.06146 -0.00030 -0.00100 -0.01100 -0.01200 -1.07346 D4 2.12562 -0.00003 -0.00057 -0.01018 -0.01075 2.11488 D5 0.99044 -0.00019 -0.00101 -0.00969 -0.01069 0.97974 D6 -2.10567 0.00008 -0.00057 -0.00887 -0.00944 -2.11511 D7 2.70110 0.00049 -0.00328 0.02430 0.02103 2.72213 D8 -0.48377 0.00026 -0.00367 0.02364 0.01997 -0.46380 D9 2.70110 0.00049 -0.00328 0.02430 0.02103 2.72213 D10 -0.48377 0.00026 -0.00367 0.02364 0.01997 -0.46380 D11 3.10298 -0.00015 -0.00095 -0.00921 -0.01016 3.09281 D12 -1.06146 -0.00030 -0.00100 -0.01100 -0.01200 -1.07346 D13 0.99044 -0.00019 -0.00101 -0.00969 -0.01069 0.97974 D14 0.00687 0.00013 -0.00052 -0.00839 -0.00891 -0.00204 D15 2.12562 -0.00003 -0.00057 -0.01018 -0.01075 2.11488 D16 -2.10567 0.00008 -0.00057 -0.00887 -0.00944 -2.11511 Item Value Threshold Converged? Maximum Force 0.006408 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.060479 0.001800 NO RMS Displacement 0.016871 0.001200 NO Predicted change in Energy=-7.671616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063818 0.085159 0.010446 2 6 0 0.089586 -0.183863 1.473992 3 8 0 1.414877 -0.012512 1.859922 4 6 0 1.765533 0.285503 3.172525 5 6 0 3.171646 -0.146321 3.445009 6 1 0 3.454210 0.134200 4.456093 7 1 0 3.253879 -1.227129 3.315155 8 1 0 3.846210 0.320800 2.724889 9 8 0 1.028136 0.853494 3.924637 10 8 0 -0.762189 -0.545324 2.232849 11 1 0 -1.091059 -0.098584 -0.292607 12 1 0 0.214363 1.119127 -0.202379 13 1 0 0.613635 -0.557671 -0.554919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495952 0.000000 3 O 2.369945 1.390935 0.000000 4 C 3.658607 2.431895 1.390935 0.000000 5 C 4.724196 3.658607 2.369945 1.495952 0.000000 6 H 5.669453 4.507192 3.304619 2.126516 1.086658 7 H 4.863159 3.806709 2.641008 2.126869 1.091682 8 H 4.765716 3.991447 2.602046 2.128577 1.091701 9 O 4.135649 2.821816 2.272132 1.196678 2.413360 10 O 2.413360 1.196678 2.272132 2.821816 4.135649 11 H 1.086658 2.126516 3.304619 4.507192 5.669453 12 H 1.091682 2.126869 2.641008 3.806709 4.863159 13 H 1.091701 2.128577 2.602046 3.991447 4.765716 6 7 8 9 10 6 H 0.000000 7 H 1.787481 0.000000 8 H 1.784811 1.759361 0.000000 9 O 2.585665 3.107151 3.108810 0.000000 10 O 4.814830 4.214861 4.714830 2.832685 0.000000 11 H 6.577523 5.759171 5.801534 4.814830 2.585665 12 H 5.759171 5.207362 4.732498 4.214861 3.107151 13 H 5.801534 4.732498 4.688112 4.714830 3.108810 11 12 13 11 H 0.000000 12 H 1.787481 0.000000 13 H 1.784811 1.759361 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.362098 0.780138 2 6 0 0.294144 1.179834 -0.087965 3 8 0 0.000000 -0.000000 0.587439 4 6 0 -0.294144 -1.179834 -0.087965 5 6 0 -0.000000 -2.362098 0.780138 6 1 0 -0.278521 -3.276946 0.264092 7 1 0 1.062623 -2.376970 1.029899 8 1 0 -0.553946 -2.277661 1.717061 9 8 0 -0.762180 -1.193778 -1.189231 10 8 0 0.762180 1.193778 -1.189231 11 1 0 0.278521 3.276946 0.264092 12 1 0 -1.062623 2.376970 1.029899 13 1 0 0.553946 2.277661 1.717061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5245823 1.8042419 1.5064291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.1010387705 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.362098 0.780138 2 C 2 1.9255 1.100 0.294144 1.179834 -0.087965 3 O 3 1.7500 1.100 0.000000 -0.000000 0.587439 4 C 4 1.9255 1.100 -0.294144 -1.179834 -0.087965 5 C 5 1.9255 1.100 -0.000000 -2.362098 0.780138 6 H 6 1.4430 1.100 -0.278521 -3.276946 0.264092 7 H 7 1.4430 1.100 1.062623 -2.376970 1.029899 8 H 8 1.4430 1.100 -0.553946 -2.277661 1.717061 9 O 9 1.7500 1.100 -0.762180 -1.193778 -1.189231 10 O 10 1.7500 1.100 0.762180 1.193778 -1.189231 11 H 11 1.4430 1.100 0.278521 3.276946 0.264092 12 H 12 1.4430 1.100 -1.062623 2.376970 1.029899 13 H 13 1.4430 1.100 0.553946 2.277661 1.717061 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.08D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002452 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 920 104. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1087 587. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -381.867783275 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186200 -0.000374431 -0.000071701 2 6 0.000518650 0.000474801 0.000038496 3 8 0.000413683 -0.000053762 -0.000393326 4 6 -0.000080995 -0.000531678 -0.000454613 5 6 0.000129314 0.000333427 -0.000228286 6 1 -0.000046289 -0.000017423 0.000005817 7 1 -0.000104400 -0.000094305 0.000094414 8 1 -0.000044665 -0.000072437 -0.000026714 9 8 0.000031459 0.000464668 0.000894465 10 8 -0.000947053 -0.000345677 -0.000023928 11 1 -0.000005307 0.000024129 0.000043241 12 1 -0.000085004 0.000118920 0.000085669 13 1 0.000034407 0.000073770 0.000036467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947053 RMS 0.000311852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267286 RMS 0.000371773 Search for a local minimum. Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -7.85D-05 DEPred=-7.67D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 7.4414D-01 1.6858D-01 Trust test= 1.02D+00 RLast= 5.62D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00707 0.00965 0.01076 0.01793 Eigenvalues --- 0.04863 0.07375 0.07393 0.07537 0.07552 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16180 Eigenvalues --- 0.16553 0.24940 0.24983 0.25000 0.25498 Eigenvalues --- 0.31706 0.31915 0.33638 0.34251 0.34264 Eigenvalues --- 0.34270 0.35189 0.35213 0.38463 0.46919 Eigenvalues --- 0.47218 0.92610 1.03274 RFO step: Lambda=-2.28825360D-05 EMin= 4.77614224D-03 Quartic linear search produced a step of 0.01693. Iteration 1 RMS(Cart)= 0.00761866 RMS(Int)= 0.00002696 Iteration 2 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.87D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82694 -0.00014 0.00006 0.00006 0.00012 2.82706 R2 2.05349 -0.00001 0.00000 0.00001 0.00001 2.05350 R3 2.06298 0.00007 0.00006 0.00051 0.00057 2.06355 R4 2.06302 -0.00004 0.00005 0.00012 0.00016 2.06318 R5 2.62849 0.00026 0.00002 0.00053 0.00055 2.62903 R6 2.26139 0.00077 0.00010 0.00130 0.00141 2.26280 R7 2.62849 0.00026 0.00002 0.00053 0.00055 2.62903 R8 2.82694 -0.00014 0.00006 0.00006 0.00012 2.82706 R9 2.26139 0.00077 0.00010 0.00130 0.00141 2.26280 R10 2.05349 -0.00001 0.00000 0.00001 0.00001 2.05350 R11 2.06298 0.00007 0.00006 0.00051 0.00057 2.06355 R12 2.06302 -0.00004 0.00005 0.00012 0.00016 2.06318 A1 1.91705 -0.00004 -0.00001 -0.00028 -0.00028 1.91677 A2 1.91232 -0.00013 -0.00001 -0.00054 -0.00055 1.91177 A3 1.91466 0.00003 0.00002 0.00004 0.00006 1.91472 A4 1.92481 0.00001 -0.00002 -0.00052 -0.00054 1.92428 A5 1.92050 0.00006 0.00000 0.00072 0.00072 1.92122 A6 1.87404 0.00007 0.00001 0.00059 0.00061 1.87464 A7 1.92517 -0.00062 0.00000 -0.00195 -0.00195 1.92322 A8 2.21646 -0.00042 0.00004 -0.00113 -0.00109 2.21537 A9 2.14058 0.00103 -0.00004 0.00305 0.00301 2.14360 A10 2.12755 0.00127 -0.00007 0.00364 0.00358 2.13113 A11 1.92517 -0.00062 0.00000 -0.00195 -0.00195 1.92322 A12 2.14058 0.00103 -0.00004 0.00305 0.00301 2.14360 A13 2.21646 -0.00042 0.00004 -0.00113 -0.00109 2.21537 A14 1.91705 -0.00004 -0.00001 -0.00028 -0.00028 1.91677 A15 1.91232 -0.00013 -0.00001 -0.00054 -0.00055 1.91177 A16 1.91466 0.00003 0.00002 0.00004 0.00006 1.91472 A17 1.92481 0.00001 -0.00002 -0.00052 -0.00054 1.92428 A18 1.92050 0.00006 0.00000 0.00072 0.00072 1.92122 A19 1.87404 0.00007 0.00001 0.00059 0.00061 1.87464 D1 3.09281 -0.00010 -0.00017 -0.00758 -0.00775 3.08507 D2 -0.00204 0.00009 -0.00015 -0.00695 -0.00710 -0.00914 D3 -1.07346 -0.00020 -0.00020 -0.00874 -0.00894 -1.08240 D4 2.11488 -0.00000 -0.00018 -0.00811 -0.00830 2.10658 D5 0.97974 -0.00017 -0.00018 -0.00831 -0.00850 0.97125 D6 -2.11511 0.00002 -0.00016 -0.00769 -0.00785 -2.12296 D7 2.72213 0.00007 0.00036 0.00182 0.00217 2.72430 D8 -0.46380 -0.00016 0.00034 0.00110 0.00144 -0.46236 D9 2.72213 0.00007 0.00036 0.00182 0.00217 2.72430 D10 -0.46380 -0.00016 0.00034 0.00110 0.00144 -0.46236 D11 3.09281 -0.00010 -0.00017 -0.00758 -0.00775 3.08507 D12 -1.07346 -0.00020 -0.00020 -0.00874 -0.00894 -1.08240 D13 0.97974 -0.00017 -0.00018 -0.00831 -0.00850 0.97125 D14 -0.00204 0.00009 -0.00015 -0.00695 -0.00710 -0.00914 D15 2.11488 -0.00000 -0.00018 -0.00811 -0.00830 2.10658 D16 -2.11511 0.00002 -0.00016 -0.00769 -0.00785 -2.12296 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.019627 0.001800 NO RMS Displacement 0.007619 0.001200 NO Predicted change in Energy=-1.150048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061098 0.085061 0.010529 2 6 0 0.086151 -0.182770 1.474991 3 8 0 1.411051 -0.012015 1.863560 4 6 0 1.764255 0.285022 3.176008 5 6 0 3.171689 -0.146582 3.442299 6 1 0 3.460406 0.139418 4.450109 7 1 0 3.251341 -1.228650 3.318973 8 1 0 3.842253 0.315320 2.714982 9 8 0 1.030185 0.852233 3.933131 10 8 0 -0.770343 -0.543270 2.230159 11 1 0 -1.085586 -0.105319 -0.297718 12 1 0 0.210685 1.121456 -0.200287 13 1 0 0.624021 -0.553026 -0.551124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496017 0.000000 3 O 2.368622 1.391223 0.000000 4 C 3.659529 2.434814 1.391223 0.000000 5 C 4.720340 3.659529 2.368622 1.496017 0.000000 6 H 5.666906 4.510070 3.303487 2.126374 1.086663 7 H 4.862498 3.809536 2.642933 2.126751 1.091981 8 H 4.754286 3.986724 2.596692 2.128741 1.091787 9 O 4.143219 2.829290 2.274886 1.197423 2.413418 10 O 2.413418 1.197423 2.274886 2.829290 4.143219 11 H 1.086663 2.126374 3.303487 4.510070 5.666906 12 H 1.091981 2.126751 2.642933 3.809536 4.862498 13 H 1.091787 2.128741 2.596692 3.986724 4.754286 6 7 8 9 10 6 H 0.000000 7 H 1.787397 0.000000 8 H 1.785333 1.760063 0.000000 9 O 2.584830 3.104963 3.111252 0.000000 10 O 4.826332 4.222464 4.716807 2.844194 0.000000 11 H 6.577827 5.757713 5.791105 4.826332 2.584830 12 H 5.757713 5.210928 4.726196 4.222464 3.104963 13 H 5.791105 4.726196 4.666743 4.716807 3.111252 11 12 13 11 H 0.000000 12 H 1.787397 0.000000 13 H 1.785333 1.760063 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.360170 0.784088 2 6 0 0.293524 1.181492 -0.089197 3 8 0 0.000000 -0.000000 0.584170 4 6 0 -0.293524 -1.181492 -0.089197 5 6 0 -0.000000 -2.360170 0.784088 6 1 0 -0.284760 -3.276563 0.274213 7 1 0 1.064325 -2.378162 1.027626 8 1 0 -0.548551 -2.267976 1.723551 9 8 0 -0.760980 -1.201362 -1.191427 10 8 0 0.760980 1.201362 -1.191427 11 1 0 0.284760 3.276563 0.274213 12 1 0 -1.064325 2.378162 1.027626 13 1 0 0.548551 2.267976 1.723551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5119508 1.8022518 1.5032693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9141755838 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.360170 0.784088 2 C 2 1.9255 1.100 0.293524 1.181492 -0.089197 3 O 3 1.7500 1.100 0.000000 -0.000000 0.584170 4 C 4 1.9255 1.100 -0.293524 -1.181492 -0.089197 5 C 5 1.9255 1.100 -0.000000 -2.360170 0.784088 6 H 6 1.4430 1.100 -0.284760 -3.276563 0.274213 7 H 7 1.4430 1.100 1.064325 -2.378162 1.027626 8 H 8 1.4430 1.100 -0.548551 -2.267976 1.723551 9 O 9 1.7500 1.100 -0.760980 -1.201362 -1.191427 10 O 10 1.7500 1.100 0.760980 1.201362 -1.191427 11 H 11 1.4430 1.100 0.284760 3.276563 0.274213 12 H 12 1.4430 1.100 -1.064325 2.378162 1.027626 13 H 13 1.4430 1.100 0.548551 2.267976 1.723551 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.11D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000332 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1054 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 903 385. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -381.867797089 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143225 -0.000288772 -0.000076546 2 6 -0.000174710 0.000207923 0.000348483 3 8 -0.000209313 0.000027202 0.000199013 4 6 -0.000380310 -0.000135793 0.000179224 5 6 0.000120750 0.000254465 -0.000174439 6 1 -0.000007639 -0.000025686 -0.000001972 7 1 -0.000085785 0.000073968 0.000071529 8 1 -0.000072185 -0.000150073 0.000054420 9 8 0.000378495 -0.000271305 -0.000354515 10 8 0.000403250 0.000169709 -0.000388760 11 1 0.000005113 0.000026014 0.000004374 12 1 -0.000084351 -0.000051857 0.000090235 13 1 -0.000036539 0.000164203 0.000048954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403250 RMS 0.000194665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583037 RMS 0.000153522 Search for a local minimum. Step number 8 out of a maximum of 57 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 3 5 6 7 8 DE= -1.38D-05 DEPred=-1.15D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 7.4414D-01 8.7417D-02 Trust test= 1.20D+00 RLast= 2.91D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00362 0.00707 0.00872 0.00966 0.01793 Eigenvalues --- 0.04918 0.07203 0.07378 0.07540 0.07568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16252 Eigenvalues --- 0.16544 0.24935 0.24982 0.25000 0.25483 Eigenvalues --- 0.31262 0.31915 0.34193 0.34251 0.34264 Eigenvalues --- 0.34644 0.35189 0.35207 0.37277 0.46919 Eigenvalues --- 0.50776 1.03274 1.21416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-9.40324855D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29326 -1.29326 Iteration 1 RMS(Cart)= 0.00767093 RMS(Int)= 0.00002928 Iteration 2 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 4.42D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82706 -0.00010 0.00016 0.00006 0.00021 2.82728 R2 2.05350 -0.00001 0.00001 -0.00004 -0.00002 2.05347 R3 2.06355 -0.00010 0.00073 -0.00052 0.00021 2.06375 R4 2.06318 -0.00014 0.00021 -0.00038 -0.00017 2.06301 R5 2.62903 -0.00027 0.00071 -0.00112 -0.00041 2.62862 R6 2.26280 -0.00058 0.00182 -0.00154 0.00028 2.26308 R7 2.62903 -0.00027 0.00071 -0.00112 -0.00041 2.62862 R8 2.82706 -0.00010 0.00016 0.00006 0.00021 2.82728 R9 2.26280 -0.00058 0.00182 -0.00154 0.00028 2.26308 R10 2.05350 -0.00001 0.00001 -0.00004 -0.00002 2.05347 R11 2.06355 -0.00010 0.00073 -0.00052 0.00021 2.06375 R12 2.06318 -0.00014 0.00021 -0.00038 -0.00017 2.06301 A1 1.91677 0.00001 -0.00036 0.00027 -0.00009 1.91668 A2 1.91177 -0.00012 -0.00071 -0.00015 -0.00086 1.91091 A3 1.91472 0.00008 0.00008 0.00066 0.00073 1.91546 A4 1.92428 -0.00000 -0.00069 -0.00008 -0.00078 1.92350 A5 1.92122 0.00002 0.00093 -0.00011 0.00082 1.92204 A6 1.87464 0.00001 0.00078 -0.00060 0.00018 1.87483 A7 1.92322 0.00000 -0.00253 0.00183 -0.00070 1.92252 A8 2.21537 -0.00003 -0.00141 0.00128 -0.00013 2.21524 A9 2.14360 0.00002 0.00390 -0.00317 0.00073 2.14433 A10 2.13113 0.00021 0.00463 -0.00282 0.00181 2.13294 A11 1.92322 0.00000 -0.00253 0.00183 -0.00070 1.92252 A12 2.14360 0.00002 0.00390 -0.00317 0.00073 2.14433 A13 2.21537 -0.00003 -0.00141 0.00128 -0.00013 2.21524 A14 1.91677 0.00001 -0.00036 0.00027 -0.00009 1.91668 A15 1.91177 -0.00012 -0.00071 -0.00015 -0.00086 1.91091 A16 1.91472 0.00008 0.00008 0.00066 0.00073 1.91546 A17 1.92428 -0.00000 -0.00069 -0.00008 -0.00078 1.92350 A18 1.92122 0.00002 0.00093 -0.00011 0.00082 1.92204 A19 1.87464 0.00001 0.00078 -0.00060 0.00018 1.87483 D1 3.08507 -0.00005 -0.01002 -0.00085 -0.01087 3.07420 D2 -0.00914 0.00006 -0.00919 0.00061 -0.00858 -0.01772 D3 -1.08240 -0.00013 -0.01156 -0.00087 -0.01243 -1.09483 D4 2.10658 -0.00001 -0.01073 0.00059 -0.01014 2.09644 D5 0.97125 -0.00014 -0.01099 -0.00130 -0.01229 0.95896 D6 -2.12296 -0.00002 -0.01015 0.00016 -0.01000 -2.13296 D7 2.72430 0.00011 0.00281 0.00274 0.00556 2.72986 D8 -0.46236 0.00000 0.00186 0.00149 0.00335 -0.45901 D9 2.72430 0.00011 0.00281 0.00274 0.00556 2.72986 D10 -0.46236 0.00000 0.00186 0.00149 0.00335 -0.45901 D11 3.08507 -0.00005 -0.01002 -0.00085 -0.01087 3.07420 D12 -1.08240 -0.00013 -0.01156 -0.00087 -0.01243 -1.09483 D13 0.97125 -0.00014 -0.01099 -0.00130 -0.01229 0.95896 D14 -0.00914 0.00006 -0.00919 0.00061 -0.00858 -0.01772 D15 2.10658 -0.00001 -0.01073 0.00059 -0.01014 2.09644 D16 -2.12296 -0.00002 -0.01015 0.00016 -0.01000 -2.13296 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.018441 0.001800 NO RMS Displacement 0.007665 0.001200 NO Predicted change in Energy=-4.708615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059037 0.084994 0.010173 2 6 0 0.083596 -0.179040 1.475897 3 8 0 1.408150 -0.011638 1.866318 4 6 0 1.762748 0.281820 3.178964 5 6 0 3.172135 -0.146841 3.440270 6 1 0 3.466069 0.145991 4.444591 7 1 0 3.250837 -1.229963 3.324873 8 1 0 3.838625 0.309366 2.705787 9 8 0 1.029667 0.846135 3.939439 10 8 0 -0.775783 -0.536397 2.229517 11 1 0 -1.080779 -0.113252 -0.302154 12 1 0 0.205002 1.123573 -0.200303 13 1 0 0.633780 -0.547869 -0.547759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496130 0.000000 3 O 2.367963 1.391006 0.000000 4 C 3.660447 2.435648 1.391006 0.000000 5 C 4.718027 3.660447 2.367963 1.496130 0.000000 6 H 5.665170 4.512196 3.302630 2.126397 1.086650 7 H 4.865348 3.815045 2.647110 2.126308 1.092091 8 H 4.744307 3.981384 2.591324 2.129301 1.091695 9 O 4.147739 2.831090 2.275270 1.197573 2.413574 10 O 2.413574 1.197573 2.275270 2.831090 4.147739 11 H 1.086650 2.126397 3.302630 4.512196 5.665170 12 H 1.092091 2.126308 2.647110 3.815045 4.865348 13 H 1.091695 2.129301 2.591324 3.981384 4.744307 6 7 8 9 10 6 H 0.000000 7 H 1.786993 0.000000 8 H 1.785757 1.760198 0.000000 9 O 2.584847 3.101849 3.114524 0.000000 10 O 4.833789 4.230190 4.715392 2.845150 0.000000 11 H 6.578193 5.758929 5.781597 4.833789 2.584847 12 H 5.758929 5.219493 4.723507 4.230190 3.101849 13 H 5.781597 4.723507 4.646660 4.715392 3.114524 11 12 13 11 H 0.000000 12 H 1.786993 0.000000 13 H 1.785757 1.760198 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.359014 0.787617 2 6 0 0.290179 1.182748 -0.090220 3 8 0 -0.000000 -0.000000 0.581941 4 6 0 -0.290179 -1.182748 -0.090220 5 6 0 -0.000000 -2.359014 0.787617 6 1 0 -0.292245 -3.276087 0.283259 7 1 0 1.065698 -2.382240 1.025129 8 1 0 -0.542673 -2.259064 1.729590 9 8 0 -0.754760 -1.205843 -1.193765 10 8 0 0.754760 1.205843 -1.193765 11 1 0 0.292245 3.276087 0.283259 12 1 0 -1.065698 2.382240 1.025129 13 1 0 0.542673 2.259064 1.729590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5091898 1.8029585 1.5011678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8784305582 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.359014 0.787617 2 C 2 1.9255 1.100 0.290179 1.182748 -0.090220 3 O 3 1.7500 1.100 -0.000000 -0.000000 0.581941 4 C 4 1.9255 1.100 -0.290179 -1.182748 -0.090220 5 C 5 1.9255 1.100 -0.000000 -2.359014 0.787617 6 H 6 1.4430 1.100 -0.292245 -3.276087 0.283259 7 H 7 1.4430 1.100 1.065698 -2.382240 1.025129 8 H 8 1.4430 1.100 -0.542673 -2.259064 1.729590 9 O 9 1.7500 1.100 -0.754760 -1.205843 -1.193765 10 O 10 1.7500 1.100 0.754760 1.205843 -1.193765 11 H 11 1.4430 1.100 0.292245 3.276087 0.283259 12 H 12 1.4430 1.100 -1.065698 2.382240 1.025129 13 H 13 1.4430 1.100 0.542673 2.259064 1.729590 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.13D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000587 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 928 430. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1019 461. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -381.867803905 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069009 -0.000101080 0.000009893 2 6 -0.000310000 -0.000267559 0.000343302 3 8 -0.000201263 0.000026156 0.000191359 4 6 -0.000316414 0.000348968 0.000252285 5 6 0.000006726 0.000091238 -0.000081901 6 1 0.000003614 -0.000026150 0.000006063 7 1 -0.000048854 0.000089576 0.000054243 8 1 -0.000091636 -0.000135360 0.000062286 9 8 0.000435116 -0.000494195 -0.000491111 10 8 0.000570964 0.000363444 -0.000465460 11 1 -0.000002315 0.000025981 -0.000007298 12 1 -0.000067830 -0.000074412 0.000056699 13 1 -0.000047118 0.000153393 0.000069640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570964 RMS 0.000233035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809557 RMS 0.000184202 Search for a local minimum. Step number 9 out of a maximum of 57 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 3 5 6 7 8 9 DE= -6.82D-06 DEPred=-4.71D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 7.4414D-01 1.1601D-01 Trust test= 1.45D+00 RLast= 3.87D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00167 0.00707 0.00876 0.00967 0.01793 Eigenvalues --- 0.05883 0.07052 0.07379 0.07541 0.07579 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16262 Eigenvalues --- 0.16545 0.24865 0.24980 0.25000 0.25623 Eigenvalues --- 0.31915 0.31931 0.34183 0.34251 0.34264 Eigenvalues --- 0.35189 0.35192 0.36076 0.37245 0.46919 Eigenvalues --- 0.51852 1.03274 1.30425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-9.04495036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36712 0.53373 -0.90085 Iteration 1 RMS(Cart)= 0.00777263 RMS(Int)= 0.00003548 Iteration 2 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 1.60D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82728 -0.00013 0.00019 -0.00010 0.00008 2.82736 R2 2.05347 0.00000 -0.00000 -0.00001 -0.00001 2.05346 R3 2.06375 -0.00011 0.00059 -0.00041 0.00018 2.06393 R4 2.06301 -0.00015 0.00008 -0.00030 -0.00022 2.06279 R5 2.62862 -0.00021 0.00034 -0.00069 -0.00035 2.62827 R6 2.26308 -0.00081 0.00137 -0.00117 0.00020 2.26328 R7 2.62862 -0.00021 0.00034 -0.00069 -0.00035 2.62827 R8 2.82728 -0.00013 0.00019 -0.00010 0.00008 2.82736 R9 2.26308 -0.00081 0.00137 -0.00117 0.00020 2.26328 R10 2.05347 0.00000 -0.00000 -0.00001 -0.00001 2.05346 R11 2.06375 -0.00011 0.00059 -0.00041 0.00018 2.06393 R12 2.06301 -0.00015 0.00008 -0.00030 -0.00022 2.06279 A1 1.91668 0.00002 -0.00029 0.00023 -0.00005 1.91662 A2 1.91091 -0.00006 -0.00081 -0.00013 -0.00094 1.90996 A3 1.91546 0.00004 0.00032 0.00042 0.00074 1.91619 A4 1.92350 -0.00001 -0.00077 -0.00001 -0.00078 1.92272 A5 1.92204 0.00002 0.00095 -0.00009 0.00085 1.92289 A6 1.87483 -0.00000 0.00061 -0.00043 0.00019 1.87501 A7 1.92252 0.00011 -0.00202 0.00137 -0.00065 1.92187 A8 2.21524 -0.00002 -0.00103 0.00077 -0.00027 2.21497 A9 2.14433 -0.00009 0.00298 -0.00213 0.00085 2.14518 A10 2.13294 -0.00007 0.00389 -0.00217 0.00172 2.13465 A11 1.92252 0.00011 -0.00202 0.00137 -0.00065 1.92187 A12 2.14433 -0.00009 0.00298 -0.00213 0.00085 2.14518 A13 2.21524 -0.00002 -0.00103 0.00077 -0.00027 2.21497 A14 1.91668 0.00002 -0.00029 0.00023 -0.00005 1.91662 A15 1.91091 -0.00006 -0.00081 -0.00013 -0.00094 1.90996 A16 1.91546 0.00004 0.00032 0.00042 0.00074 1.91619 A17 1.92350 -0.00001 -0.00077 -0.00001 -0.00078 1.92272 A18 1.92204 0.00002 0.00095 -0.00009 0.00085 1.92289 A19 1.87483 -0.00000 0.00061 -0.00043 0.00019 1.87501 D1 3.07420 0.00002 -0.01097 -0.00001 -0.01098 3.06322 D2 -0.01772 -0.00003 -0.00955 -0.00007 -0.00962 -0.02734 D3 -1.09483 -0.00002 -0.01262 0.00004 -0.01258 -1.10741 D4 2.09644 -0.00007 -0.01120 -0.00002 -0.01122 2.08522 D5 0.95896 -0.00004 -0.01216 -0.00031 -0.01248 0.94648 D6 -2.13296 -0.00009 -0.01074 -0.00037 -0.01112 -2.14407 D7 2.72986 -0.00001 0.00400 -0.00045 0.00355 2.73341 D8 -0.45901 0.00004 0.00253 -0.00030 0.00222 -0.45679 D9 2.72986 -0.00001 0.00400 -0.00045 0.00355 2.73341 D10 -0.45901 0.00004 0.00253 -0.00030 0.00222 -0.45679 D11 3.07420 0.00002 -0.01097 -0.00001 -0.01098 3.06322 D12 -1.09483 -0.00002 -0.01262 0.00004 -0.01258 -1.10741 D13 0.95896 -0.00004 -0.01216 -0.00031 -0.01248 0.94648 D14 -0.01772 -0.00003 -0.00955 -0.00007 -0.00962 -0.02734 D15 2.09644 -0.00007 -0.01120 -0.00002 -0.01122 2.08522 D16 -2.13296 -0.00009 -0.01074 -0.00037 -0.01112 -2.14407 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.018906 0.001800 NO RMS Displacement 0.007769 0.001200 NO Predicted change in Energy=-2.827139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057298 0.085253 0.009995 2 6 0 0.081676 -0.176532 1.476519 3 8 0 1.405853 -0.011339 1.868502 4 6 0 1.761714 0.279696 3.181151 5 6 0 3.172348 -0.147354 3.438593 6 1 0 3.471447 0.153265 4.439074 7 1 0 3.248821 -1.231694 3.332646 8 1 0 3.835548 0.301254 2.696662 9 8 0 1.029829 0.842109 3.944345 10 8 0 -0.780089 -0.531833 2.228550 11 1 0 -1.076080 -0.121836 -0.306218 12 1 0 0.197458 1.126547 -0.198987 13 1 0 0.643785 -0.540657 -0.545220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496174 0.000000 3 O 2.367317 1.390822 0.000000 4 C 3.660989 2.436481 1.390822 0.000000 5 C 4.715931 3.660989 2.367317 1.496174 0.000000 6 H 5.663339 4.513983 3.301759 2.126392 1.086643 7 H 4.868756 3.819605 2.651323 2.125733 1.092185 8 H 4.734880 3.976001 2.585919 2.129785 1.091579 9 O 4.151360 2.833159 2.275718 1.197677 2.413547 10 O 2.413547 1.197677 2.275718 2.833159 4.151360 11 H 1.086643 2.126392 3.301759 4.513983 5.663339 12 H 1.092185 2.125733 2.651323 3.819605 4.868756 13 H 1.091579 2.129785 2.585919 3.976001 4.734880 6 7 8 9 10 6 H 0.000000 7 H 1.786576 0.000000 8 H 1.786188 1.760299 0.000000 9 O 2.584717 3.098186 3.117899 0.000000 10 O 4.840592 4.235676 4.713520 2.847363 0.000000 11 H 6.578258 5.760025 5.772381 4.840592 2.584717 12 H 5.760025 5.229202 4.722456 4.235676 3.098186 13 H 5.772381 4.722456 4.626657 4.713520 3.117899 11 12 13 11 H 0.000000 12 H 1.786576 0.000000 13 H 1.786188 1.760299 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357966 0.790255 2 6 0 0.288119 1.183680 -0.090982 3 8 0 0.000000 -0.000000 0.580044 4 6 0 -0.288119 -1.183680 -0.090982 5 6 0 -0.000000 -2.357966 0.790255 6 1 0 -0.300795 -3.275346 0.291528 7 1 0 1.067403 -2.386794 1.019790 8 1 0 -0.534975 -2.250620 1.735677 9 8 0 -0.750858 -1.209579 -1.195351 10 8 0 0.750858 1.209579 -1.195351 11 1 0 0.300795 3.275346 0.291528 12 1 0 -1.067403 2.386794 1.019790 13 1 0 0.534975 2.250620 1.735677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5064330 1.8031870 1.4995964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8447208966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.357966 0.790255 2 C 2 1.9255 1.100 0.288119 1.183680 -0.090982 3 O 3 1.7500 1.100 0.000000 0.000000 0.580044 4 C 4 1.9255 1.100 -0.288119 -1.183680 -0.090982 5 C 5 1.9255 1.100 -0.000000 -2.357966 0.790255 6 H 6 1.4430 1.100 -0.300795 -3.275346 0.291528 7 H 7 1.4430 1.100 1.067403 -2.386794 1.019790 8 H 8 1.4430 1.100 -0.534975 -2.250620 1.735677 9 O 9 1.7500 1.100 -0.750858 -1.209579 -1.195351 10 O 10 1.7500 1.100 0.750858 1.209579 -1.195351 11 H 11 1.4430 1.100 0.300795 3.275346 0.291528 12 H 12 1.4430 1.100 -1.067403 2.386794 1.019790 13 H 13 1.4430 1.100 0.534975 2.250620 1.735677 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.15D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000370 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 914 86. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 990 853. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -381.867806730 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000519 0.000042542 0.000062100 2 6 -0.000434620 -0.000586202 0.000296316 3 8 -0.000223792 0.000029084 0.000212779 4 6 -0.000231916 0.000672826 0.000337419 5 6 -0.000067254 -0.000033734 0.000002337 6 1 0.000015492 -0.000025128 0.000009492 7 1 -0.000014646 0.000093070 0.000035087 8 1 -0.000088846 -0.000118870 0.000065019 9 8 0.000413091 -0.000653458 -0.000639232 10 8 0.000738239 0.000503830 -0.000455441 11 1 -0.000005358 0.000023811 -0.000019127 12 1 -0.000047931 -0.000084938 0.000024411 13 1 -0.000051940 0.000137167 0.000068839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738239 RMS 0.000296794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965193 RMS 0.000235892 Search for a local minimum. Step number 10 out of a maximum of 57 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 3 5 6 7 8 9 10 DE= -2.83D-06 DEPred=-2.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 7.4414D-01 1.1996D-01 Trust test= 9.99D-01 RLast= 4.00D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00145 0.00707 0.00873 0.00968 0.01793 Eigenvalues --- 0.05902 0.07054 0.07379 0.07543 0.07564 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16269 Eigenvalues --- 0.16539 0.24979 0.25000 0.25000 0.25708 Eigenvalues --- 0.31915 0.32566 0.34187 0.34251 0.34264 Eigenvalues --- 0.35189 0.35193 0.36314 0.38794 0.46919 Eigenvalues --- 0.51842 1.03274 1.06231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-6.87344332D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.53255 0.00000 -0.53255 0.00000 Iteration 1 RMS(Cart)= 0.00987351 RMS(Int)= 0.00006510 Iteration 2 RMS(Cart)= 0.00006691 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 6.71D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82736 -0.00011 0.00016 -0.00035 -0.00019 2.82717 R2 2.05346 0.00001 -0.00002 0.00003 0.00001 2.05347 R3 2.06393 -0.00010 0.00020 -0.00023 -0.00003 2.06390 R4 2.06279 -0.00014 -0.00021 -0.00020 -0.00041 2.06238 R5 2.62827 -0.00018 -0.00040 -0.00006 -0.00046 2.62781 R6 2.26328 -0.00097 0.00026 -0.00070 -0.00044 2.26284 R7 2.62827 -0.00018 -0.00040 -0.00006 -0.00046 2.62781 R8 2.82736 -0.00011 0.00016 -0.00035 -0.00019 2.82717 R9 2.26328 -0.00097 0.00026 -0.00070 -0.00044 2.26284 R10 2.05346 0.00001 -0.00002 0.00003 0.00001 2.05347 R11 2.06393 -0.00010 0.00020 -0.00023 -0.00003 2.06390 R12 2.06279 -0.00014 -0.00021 -0.00020 -0.00041 2.06238 A1 1.91662 0.00003 -0.00008 0.00023 0.00015 1.91677 A2 1.90996 -0.00002 -0.00096 -0.00017 -0.00113 1.90883 A3 1.91619 0.00001 0.00078 0.00014 0.00092 1.91712 A4 1.92272 -0.00002 -0.00083 0.00005 -0.00078 1.92194 A5 1.92289 0.00001 0.00089 -0.00004 0.00084 1.92374 A6 1.87501 -0.00002 0.00020 -0.00022 -0.00002 1.87499 A7 1.92187 0.00026 -0.00072 0.00100 0.00028 1.92214 A8 2.21497 0.00004 -0.00021 0.00012 -0.00009 2.21488 A9 2.14518 -0.00029 0.00084 -0.00097 -0.00012 2.14506 A10 2.13465 -0.00040 0.00188 -0.00179 0.00009 2.13474 A11 1.92187 0.00026 -0.00072 0.00100 0.00028 1.92214 A12 2.14518 -0.00029 0.00084 -0.00097 -0.00012 2.14506 A13 2.21497 0.00004 -0.00021 0.00012 -0.00009 2.21488 A14 1.91662 0.00003 -0.00008 0.00023 0.00015 1.91677 A15 1.90996 -0.00002 -0.00096 -0.00017 -0.00113 1.90883 A16 1.91619 0.00001 0.00078 0.00014 0.00092 1.91712 A17 1.92272 -0.00002 -0.00083 0.00005 -0.00078 1.92194 A18 1.92289 0.00001 0.00089 -0.00004 0.00084 1.92374 A19 1.87501 -0.00002 0.00020 -0.00022 -0.00002 1.87499 D1 3.06322 0.00008 -0.01163 0.00086 -0.01078 3.05244 D2 -0.02734 -0.00009 -0.00969 -0.00249 -0.01218 -0.03952 D3 -1.10741 0.00006 -0.01332 0.00095 -0.01236 -1.11977 D4 2.08522 -0.00011 -0.01137 -0.00239 -0.01377 2.07145 D5 0.94648 0.00004 -0.01319 0.00067 -0.01251 0.93397 D6 -2.14407 -0.00013 -0.01124 -0.00267 -0.01392 -2.15799 D7 2.73341 -0.00009 0.00485 -0.00778 -0.00293 2.73048 D8 -0.45679 0.00008 0.00297 -0.00456 -0.00159 -0.45838 D9 2.73341 -0.00009 0.00485 -0.00778 -0.00293 2.73048 D10 -0.45679 0.00008 0.00297 -0.00456 -0.00159 -0.45838 D11 3.06322 0.00008 -0.01163 0.00086 -0.01078 3.05244 D12 -1.10741 0.00006 -0.01332 0.00095 -0.01236 -1.11977 D13 0.94648 0.00004 -0.01319 0.00067 -0.01251 0.93397 D14 -0.02734 -0.00009 -0.00969 -0.00249 -0.01218 -0.03952 D15 2.08522 -0.00011 -0.01137 -0.00239 -0.01377 2.07145 D16 -2.14407 -0.00013 -0.01124 -0.00267 -0.01392 -2.15799 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.027700 0.001800 NO RMS Displacement 0.009873 0.001200 NO Predicted change in Energy=-3.427834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057494 0.086720 0.010160 2 6 0 0.082856 -0.177803 1.475960 3 8 0 1.406706 -0.011450 1.867691 4 6 0 1.762488 0.280714 3.179851 5 6 0 3.171978 -0.148747 3.438966 6 1 0 3.474768 0.162335 4.435134 7 1 0 3.242465 -1.234744 3.346881 8 1 0 3.835551 0.286595 2.689819 9 8 0 1.030962 0.844491 3.942014 10 8 0 -0.778058 -0.534627 2.227873 11 1 0 -1.073270 -0.131703 -0.308107 12 1 0 0.183517 1.132234 -0.193924 13 1 0 0.652543 -0.527137 -0.546706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496075 0.000000 3 O 2.367264 1.390577 0.000000 4 C 3.660179 2.436113 1.390577 0.000000 5 C 4.716104 3.660179 2.367264 1.496075 0.000000 6 H 5.662418 4.514141 3.301340 2.126418 1.086648 7 H 4.875418 3.821072 2.656024 2.124816 1.092171 8 H 4.730361 3.971377 2.581475 2.130201 1.091363 9 O 4.149510 2.832916 2.275222 1.197442 2.413199 10 O 2.413199 1.197442 2.275222 2.832916 4.149510 11 H 1.086648 2.126418 3.301340 4.514141 5.662418 12 H 1.092171 2.124816 2.656024 3.821072 4.875418 13 H 1.091363 2.130201 2.581475 3.971377 4.730361 6 7 8 9 10 6 H 0.000000 7 H 1.786082 0.000000 8 H 1.786541 1.760101 0.000000 9 O 2.584704 3.093242 3.121692 0.000000 10 O 4.841930 4.231660 4.708841 2.848298 0.000000 11 H 6.577952 5.762049 5.767067 4.841930 2.584704 12 H 5.762049 5.243763 4.729527 4.231660 3.093242 13 H 5.767067 4.729527 4.611810 4.708841 3.121692 11 12 13 11 H 0.000000 12 H 1.786082 0.000000 13 H 1.786541 1.760101 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.358052 0.788963 2 6 0 0.289966 1.183039 -0.090527 3 8 0 0.000000 0.000000 0.580325 4 6 0 -0.289966 -1.183039 -0.090527 5 6 0 -0.000000 -2.358052 0.788963 6 1 0 -0.312257 -3.274119 0.294877 7 1 0 1.070036 -2.393592 1.004824 8 1 0 -0.521961 -2.246053 1.740848 9 8 0 -0.754144 -1.208084 -1.194058 10 8 0 0.754144 1.208084 -1.194058 11 1 0 0.312257 3.274119 0.294877 12 1 0 -1.070036 2.393592 1.004824 13 1 0 0.521961 2.246053 1.740848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5080033 1.8028826 1.5007291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8848712668 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.358052 0.788963 2 C 2 1.9255 1.100 0.289966 1.183039 -0.090527 3 O 3 1.7500 1.100 0.000000 0.000000 0.580325 4 C 4 1.9255 1.100 -0.289966 -1.183039 -0.090527 5 C 5 1.9255 1.100 -0.000000 -2.358052 0.788963 6 H 6 1.4430 1.100 -0.312257 -3.274119 0.294877 7 H 7 1.4430 1.100 1.070036 -2.393592 1.004824 8 H 8 1.4430 1.100 -0.521961 -2.246053 1.740848 9 O 9 1.7500 1.100 -0.754144 -1.208084 -1.194058 10 O 10 1.7500 1.100 0.754144 1.208084 -1.194058 11 H 11 1.4430 1.100 0.312257 3.274119 0.294877 12 H 12 1.4430 1.100 -1.070036 2.393592 1.004824 13 H 13 1.4430 1.100 0.521961 2.246053 1.740848 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.13D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000411 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4575675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1123 584. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1123 584. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -381.867811894 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043558 0.000043460 0.000060113 2 6 -0.000326783 -0.000425305 0.000073337 3 8 -0.000065542 0.000008518 0.000062316 4 6 -0.000028509 0.000471479 0.000264471 5 6 -0.000067183 -0.000029068 0.000045179 6 1 0.000016150 -0.000016158 0.000004075 7 1 -0.000001429 0.000022338 0.000016945 8 1 -0.000030177 -0.000072187 0.000028192 9 8 0.000145136 -0.000423440 -0.000382892 10 8 0.000442317 0.000347094 -0.000175652 11 1 -0.000001183 0.000014213 -0.000018306 12 1 -0.000019856 -0.000019572 0.000003293 13 1 -0.000019383 0.000078628 0.000018930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471479 RMS 0.000183944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530209 RMS 0.000160654 Search for a local minimum. Step number 11 out of a maximum of 57 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 3 5 6 7 8 9 10 11 DE= -5.16D-06 DEPred=-3.43D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 7.4414D-01 1.3231D-01 Trust test= 1.51D+00 RLast= 4.41D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00074 0.00707 0.00861 0.00967 0.01793 Eigenvalues --- 0.05200 0.07108 0.07376 0.07546 0.07557 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16267 Eigenvalues --- 0.16523 0.24980 0.25000 0.25202 0.25856 Eigenvalues --- 0.31915 0.33086 0.34179 0.34251 0.34264 Eigenvalues --- 0.35176 0.35189 0.35476 0.44870 0.46919 Eigenvalues --- 0.50428 0.91681 1.03274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.14685285D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.97127 -0.02873 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02340993 RMS(Int)= 0.00036362 Iteration 2 RMS(Cart)= 0.00037455 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000238 ClnCor: largest displacement from symmetrization is 3.41D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82717 -0.00004 -0.00037 0.00014 -0.00024 2.82694 R2 2.05347 0.00001 0.00002 -0.00000 0.00002 2.05349 R3 2.06390 -0.00003 -0.00005 0.00035 0.00030 2.06420 R4 2.06238 -0.00006 -0.00082 0.00018 -0.00064 2.06173 R5 2.62781 -0.00002 -0.00093 0.00055 -0.00038 2.62743 R6 2.26284 -0.00053 -0.00088 0.00039 -0.00049 2.26235 R7 2.62781 -0.00002 -0.00093 0.00055 -0.00038 2.62743 R8 2.82717 -0.00004 -0.00037 0.00014 -0.00024 2.82694 R9 2.26284 -0.00053 -0.00088 0.00039 -0.00049 2.26235 R10 2.05347 0.00001 0.00002 -0.00000 0.00002 2.05349 R11 2.06390 -0.00003 -0.00005 0.00035 0.00030 2.06420 R12 2.06238 -0.00006 -0.00082 0.00018 -0.00064 2.06173 A1 1.91677 0.00002 0.00030 0.00001 0.00030 1.91708 A2 1.90883 -0.00000 -0.00229 -0.00040 -0.00268 1.90615 A3 1.91712 0.00002 0.00187 0.00057 0.00244 1.91955 A4 1.92194 -0.00002 -0.00159 -0.00022 -0.00181 1.92012 A5 1.92374 -0.00000 0.00171 0.00008 0.00179 1.92553 A6 1.87499 -0.00002 -0.00004 -0.00004 -0.00008 1.87492 A7 1.92214 0.00024 0.00053 0.00049 0.00102 1.92316 A8 2.21488 0.00006 -0.00019 0.00019 0.00000 2.21488 A9 2.14506 -0.00030 -0.00022 -0.00062 -0.00084 2.14422 A10 2.13474 -0.00048 0.00023 -0.00159 -0.00137 2.13338 A11 1.92214 0.00024 0.00053 0.00049 0.00102 1.92316 A12 2.14506 -0.00030 -0.00022 -0.00062 -0.00084 2.14422 A13 2.21488 0.00006 -0.00019 0.00019 0.00000 2.21488 A14 1.91677 0.00002 0.00030 0.00001 0.00030 1.91708 A15 1.90883 -0.00000 -0.00229 -0.00040 -0.00268 1.90615 A16 1.91712 0.00002 0.00187 0.00057 0.00244 1.91955 A17 1.92194 -0.00002 -0.00159 -0.00022 -0.00181 1.92012 A18 1.92374 -0.00000 0.00171 0.00008 0.00179 1.92553 A19 1.87499 -0.00002 -0.00004 -0.00004 -0.00008 1.87492 D1 3.05244 0.00007 -0.02187 -0.00392 -0.02579 3.02665 D2 -0.03952 -0.00008 -0.02464 -0.00541 -0.03005 -0.06956 D3 -1.11977 0.00006 -0.02509 -0.00444 -0.02952 -1.14930 D4 2.07145 -0.00009 -0.02785 -0.00593 -0.03378 2.03767 D5 0.93397 0.00004 -0.02539 -0.00439 -0.02978 0.90418 D6 -2.15799 -0.00011 -0.02815 -0.00588 -0.03404 -2.19203 D7 2.73048 -0.00006 -0.00576 -0.00114 -0.00689 2.72359 D8 -0.45838 0.00009 -0.00312 0.00031 -0.00282 -0.46120 D9 2.73048 -0.00006 -0.00576 -0.00114 -0.00689 2.72359 D10 -0.45838 0.00009 -0.00312 0.00031 -0.00282 -0.46120 D11 3.05244 0.00007 -0.02187 -0.00392 -0.02579 3.02665 D12 -1.11977 0.00006 -0.02509 -0.00444 -0.02952 -1.14930 D13 0.93397 0.00004 -0.02539 -0.00439 -0.02978 0.90418 D14 -0.03952 -0.00008 -0.02464 -0.00541 -0.03005 -0.06956 D15 2.07145 -0.00009 -0.02785 -0.00593 -0.03378 2.03767 D16 -2.15799 -0.00011 -0.02815 -0.00588 -0.03404 -2.19203 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.066368 0.001800 NO RMS Displacement 0.023414 0.001200 NO Predicted change in Energy=-5.799417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058776 0.090275 0.010093 2 6 0 0.086439 -0.180684 1.474115 3 8 0 1.410209 -0.011905 1.864361 4 6 0 1.764852 0.282822 3.176043 5 6 0 3.171510 -0.152075 3.440696 6 1 0 3.482114 0.183750 4.426380 7 1 0 3.228126 -1.241346 3.381809 8 1 0 3.836682 0.251475 2.675827 9 8 0 1.032547 0.848993 3.935273 10 8 0 -0.771928 -0.540131 2.227278 11 1 0 -1.067200 -0.154861 -0.312110 12 1 0 0.149243 1.145154 -0.182631 13 1 0 0.671192 -0.494588 -0.551523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495950 0.000000 3 O 2.367839 1.390376 0.000000 4 C 3.658678 2.434844 1.390376 0.000000 5 C 4.718317 3.658678 2.367839 1.495950 0.000000 6 H 5.661292 4.514343 3.300760 2.126534 1.086658 7 H 4.893404 3.825506 2.668145 2.122876 1.092330 8 H 4.722999 3.961717 2.572085 2.131591 1.091023 9 O 4.144113 2.830664 2.274302 1.197184 2.412863 10 O 2.412863 1.197184 2.274302 2.830664 4.144113 11 H 1.086658 2.126534 3.300760 4.514343 5.661292 12 H 1.092330 2.122876 2.668145 3.825506 4.893404 13 H 1.091023 2.131591 2.572085 3.961717 4.722999 6 7 8 9 10 6 H 0.000000 7 H 1.785088 0.000000 8 H 1.787384 1.759905 0.000000 9 O 2.585365 3.081624 3.131518 0.000000 10 O 4.843235 4.221975 4.697566 2.846584 0.000000 11 H 6.577553 5.768476 5.756817 4.843235 2.585365 12 H 5.768476 5.280165 4.750437 4.221975 3.081624 13 H 5.756817 4.750437 4.581782 4.697566 3.131518 11 12 13 11 H 0.000000 12 H 1.785088 0.000000 13 H 1.787384 1.759905 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.359159 0.785196 2 6 0 0.294118 1.181360 -0.088961 3 8 0 0.000000 0.000000 0.582626 4 6 0 -0.294118 -1.181360 -0.088961 5 6 0 -0.000000 -2.359159 0.785196 6 1 0 -0.339274 -3.271230 0.301620 7 1 0 1.075575 -2.411052 0.968583 8 1 0 -0.490781 -2.237703 1.752002 9 8 0 -0.760710 -1.202947 -1.191265 10 8 0 0.760710 1.202947 -1.191265 11 1 0 0.339274 3.271230 0.301620 12 1 0 -1.075575 2.411052 0.968583 13 1 0 0.490781 2.237703 1.752002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5125282 1.8024876 1.5034451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9626416687 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.359159 0.785196 2 C 2 1.9255 1.100 0.294118 1.181360 -0.088961 3 O 3 1.7500 1.100 0.000000 0.000000 0.582626 4 C 4 1.9255 1.100 -0.294118 -1.181360 -0.088961 5 C 5 1.9255 1.100 -0.000000 -2.359159 0.785196 6 H 6 1.4430 1.100 -0.339274 -3.271230 0.301620 7 H 7 1.4430 1.100 1.075575 -2.411052 0.968583 8 H 8 1.4430 1.100 -0.490781 -2.237703 1.752002 9 O 9 1.7500 1.100 -0.760710 -1.202947 -1.191265 10 O 10 1.7500 1.100 0.760710 1.202947 -1.191265 11 H 11 1.4430 1.100 0.339274 3.271230 0.301620 12 H 12 1.4430 1.100 -1.075575 2.411052 0.968583 13 H 13 1.4430 1.100 0.490781 2.237703 1.752002 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.10D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000957 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1154 3. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1110 805. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -381.867817622 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024974 0.000037316 0.000053407 2 6 -0.000241117 -0.000091788 -0.000074325 3 8 0.000168076 -0.000021843 -0.000159805 4 6 0.000076068 0.000113237 0.000231252 5 6 -0.000058948 -0.000026409 0.000026385 6 1 0.000011559 -0.000003720 0.000000424 7 1 0.000005452 -0.000023035 -0.000005271 8 1 0.000023779 -0.000003759 0.000001346 9 8 -0.000029755 -0.000065364 -0.000053504 10 8 0.000060585 0.000061357 0.000024191 11 1 0.000000560 0.000002145 -0.000011946 12 1 0.000008559 0.000021214 -0.000008051 13 1 0.000000156 0.000000649 -0.000024103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241117 RMS 0.000076267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264849 RMS 0.000065886 Search for a local minimum. Step number 12 out of a maximum of 57 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 3 5 6 7 8 9 10 11 12 DE= -5.73D-06 DEPred=-5.80D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.4414D-01 3.2047D-01 Trust test= 9.88D-01 RLast= 1.07D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00072 0.00707 0.00814 0.00966 0.01793 Eigenvalues --- 0.04810 0.07071 0.07365 0.07556 0.07559 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16265 Eigenvalues --- 0.16568 0.24984 0.25000 0.25207 0.25823 Eigenvalues --- 0.31915 0.32639 0.34169 0.34251 0.34264 Eigenvalues --- 0.34838 0.35189 0.35226 0.37911 0.46919 Eigenvalues --- 0.52076 0.93333 1.03274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-7.16421885D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.24943 -0.49511 0.02869 0.21699 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00267898 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 4.75D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82694 -0.00000 -0.00003 -0.00006 -0.00009 2.82685 R2 2.05349 0.00001 0.00001 0.00001 0.00002 2.05350 R3 2.06420 0.00001 0.00004 0.00002 0.00006 2.06426 R4 2.06173 0.00002 -0.00001 0.00003 0.00002 2.06175 R5 2.62743 0.00020 0.00009 0.00041 0.00051 2.62794 R6 2.26235 -0.00004 -0.00006 -0.00000 -0.00006 2.26229 R7 2.62743 0.00020 0.00009 0.00041 0.00051 2.62794 R8 2.82694 -0.00000 -0.00003 -0.00006 -0.00009 2.82685 R9 2.26235 -0.00004 -0.00006 -0.00000 -0.00006 2.26229 R10 2.05349 0.00001 0.00001 0.00001 0.00002 2.05350 R11 2.06420 0.00001 0.00004 0.00002 0.00006 2.06426 R12 2.06173 0.00002 -0.00001 0.00003 0.00002 2.06175 A1 1.91708 0.00000 0.00005 -0.00002 0.00003 1.91711 A2 1.90615 0.00001 -0.00019 0.00004 -0.00015 1.90600 A3 1.91955 0.00002 0.00022 0.00009 0.00031 1.91986 A4 1.92012 -0.00000 -0.00009 0.00001 -0.00008 1.92005 A5 1.92553 -0.00002 0.00005 -0.00013 -0.00007 1.92545 A6 1.87492 -0.00001 -0.00005 0.00001 -0.00004 1.87487 A7 1.92316 0.00008 0.00033 0.00005 0.00038 1.92354 A8 2.21488 0.00003 0.00008 -0.00000 0.00008 2.21496 A9 2.14422 -0.00011 -0.00037 -0.00006 -0.00043 2.14379 A10 2.13338 -0.00026 -0.00074 -0.00042 -0.00116 2.13222 A11 1.92316 0.00008 0.00033 0.00005 0.00038 1.92354 A12 2.14422 -0.00011 -0.00037 -0.00006 -0.00043 2.14379 A13 2.21488 0.00003 0.00008 -0.00000 0.00008 2.21496 A14 1.91708 0.00000 0.00005 -0.00002 0.00003 1.91711 A15 1.90615 0.00001 -0.00019 0.00004 -0.00015 1.90600 A16 1.91955 0.00002 0.00022 0.00009 0.00031 1.91986 A17 1.92012 -0.00000 -0.00009 0.00001 -0.00008 1.92005 A18 1.92553 -0.00002 0.00005 -0.00013 -0.00007 1.92545 A19 1.87492 -0.00001 -0.00005 0.00001 -0.00004 1.87487 D1 3.02665 0.00001 -0.00140 -0.00015 -0.00155 3.02510 D2 -0.06956 -0.00002 -0.00242 0.00004 -0.00238 -0.07194 D3 -1.14930 0.00002 -0.00160 -0.00012 -0.00172 -1.15102 D4 2.03767 -0.00002 -0.00261 0.00006 -0.00255 2.03513 D5 0.90418 0.00002 -0.00165 -0.00003 -0.00168 0.90251 D6 -2.19203 -0.00002 -0.00266 0.00015 -0.00251 -2.19454 D7 2.72359 -0.00001 -0.00177 0.00004 -0.00173 2.72186 D8 -0.46120 0.00003 -0.00079 -0.00013 -0.00092 -0.46212 D9 2.72359 -0.00001 -0.00177 0.00004 -0.00173 2.72186 D10 -0.46120 0.00003 -0.00079 -0.00013 -0.00092 -0.46212 D11 3.02665 0.00001 -0.00140 -0.00015 -0.00155 3.02510 D12 -1.14930 0.00002 -0.00160 -0.00012 -0.00172 -1.15102 D13 0.90418 0.00002 -0.00165 -0.00003 -0.00168 0.90251 D14 -0.06956 -0.00002 -0.00242 0.00004 -0.00238 -0.07194 D15 2.03767 -0.00002 -0.00261 0.00006 -0.00255 2.03513 D16 -2.19203 -0.00002 -0.00266 0.00015 -0.00251 -2.19454 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007239 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-3.518266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059679 0.090804 0.009978 2 6 0 0.087540 -0.181566 1.473490 3 8 0 1.411754 -0.012106 1.862891 4 6 0 1.765635 0.283459 3.174876 5 6 0 3.171516 -0.152487 3.441665 6 1 0 3.481813 0.185376 4.426758 7 1 0 3.226651 -1.242017 3.385639 8 1 0 3.838010 0.248111 2.676382 9 8 0 1.032632 0.850374 3.932827 10 8 0 -0.769689 -0.541814 2.227516 11 1 0 -1.067807 -0.156369 -0.311625 12 1 0 0.145481 1.146506 -0.181483 13 1 0 0.671153 -0.491392 -0.553302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495904 0.000000 3 O 2.368331 1.390645 0.000000 4 C 3.658615 2.434535 1.390645 0.000000 5 C 4.719776 3.658615 2.368331 1.495904 0.000000 6 H 5.662072 4.514147 3.301145 2.126523 1.086667 7 H 4.896066 3.825557 2.669324 2.122750 1.092361 8 H 4.725085 3.962019 2.572197 2.131779 1.091032 9 O 4.142322 2.829564 2.274255 1.197153 2.412840 10 O 2.412840 1.197153 2.274255 2.829564 4.142322 11 H 1.086667 2.126523 3.301145 4.514147 5.662072 12 H 1.092361 2.122750 2.669324 3.825557 4.896066 13 H 1.091032 2.131779 2.572197 3.962019 4.725085 6 7 8 9 10 6 H 0.000000 7 H 1.785073 0.000000 8 H 1.787353 1.759911 0.000000 9 O 2.585475 3.080785 3.132334 0.000000 10 O 4.841564 4.219274 4.696419 2.845107 0.000000 11 H 6.577850 5.769815 5.758370 4.841564 2.585475 12 H 5.769815 5.284222 4.754920 4.219274 3.080785 13 H 5.758370 4.754920 4.583307 4.696419 3.132334 11 12 13 11 H 0.000000 12 H 1.785073 0.000000 13 H 1.787353 1.759911 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.359888 0.783753 2 6 0 0.295082 1.180960 -0.088476 3 8 0 0.000000 0.000000 0.583946 4 6 0 -0.295082 -1.180960 -0.088476 5 6 0 -0.000000 -2.359888 0.783753 6 1 0 -0.341452 -3.271152 0.300169 7 1 0 1.076053 -2.413061 0.964132 8 1 0 -0.487972 -2.239098 1.752073 9 8 0 -0.762380 -1.201014 -1.190477 10 8 0 0.762380 1.201014 -1.190477 11 1 0 0.341452 3.271152 0.300169 12 1 0 -1.076053 2.413061 0.964132 13 1 0 0.487972 2.239098 1.752073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5143056 1.8022501 1.5041238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9703145935 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.359888 0.783753 2 C 2 1.9255 1.100 0.295082 1.180960 -0.088476 3 O 3 1.7500 1.100 0.000000 0.000000 0.583946 4 C 4 1.9255 1.100 -0.295082 -1.180960 -0.088476 5 C 5 1.9255 1.100 -0.000000 -2.359888 0.783753 6 H 6 1.4430 1.100 -0.341452 -3.271152 0.300169 7 H 7 1.4430 1.100 1.076053 -2.413061 0.964132 8 H 8 1.4430 1.100 -0.487972 -2.239098 1.752073 9 O 9 1.7500 1.100 -0.762380 -1.201014 -1.190477 10 O 10 1.7500 1.100 0.762380 1.201014 -1.190477 11 H 11 1.4430 1.100 0.341452 3.271152 0.300169 12 H 12 1.4430 1.100 -1.076053 2.413061 0.964132 13 H 13 1.4430 1.100 0.487972 2.239098 1.752073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.08D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000224 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1165 185. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1088 588. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -381.867818009 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010272 0.000011592 0.000019828 2 6 -0.000131848 -0.000010103 -0.000006378 3 8 0.000098800 -0.000012840 -0.000093938 4 6 0.000002251 0.000026945 0.000129597 5 6 -0.000020774 -0.000010227 -0.000009843 6 1 0.000000885 -0.000008810 0.000000990 7 1 -0.000002219 -0.000011177 -0.000004306 8 1 0.000007071 -0.000007197 0.000000694 9 8 0.000010243 -0.000016458 -0.000016322 10 8 0.000018807 0.000012683 -0.000011298 11 1 0.000000249 0.000008663 -0.000002068 12 1 0.000005684 0.000010727 0.000001011 13 1 0.000000578 0.000006203 -0.000007967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131848 RMS 0.000038235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096270 RMS 0.000022576 Search for a local minimum. Step number 13 out of a maximum of 57 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 3 5 6 7 8 9 10 11 12 13 DE= -3.88D-07 DEPred=-3.52D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.98D-03 DXMaxT set to 4.42D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00072 0.00707 0.00836 0.00965 0.01793 Eigenvalues --- 0.05095 0.07041 0.07364 0.07555 0.07562 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16120 Eigenvalues --- 0.16652 0.22199 0.24984 0.25000 0.26049 Eigenvalues --- 0.29164 0.31915 0.33880 0.34195 0.34251 Eigenvalues --- 0.34264 0.35189 0.35195 0.36567 0.46919 Eigenvalues --- 0.50138 0.92212 1.03274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-8.22156425D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.10253 -0.02838 -0.25176 0.17762 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030788 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.02D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 -0.00001 0.00001 -0.00007 -0.00006 2.82679 R2 2.05350 0.00000 0.00000 0.00000 0.00001 2.05351 R3 2.06426 0.00000 0.00003 -0.00003 0.00001 2.06427 R4 2.06175 0.00001 0.00003 -0.00002 0.00001 2.06176 R5 2.62794 0.00010 0.00011 0.00018 0.00029 2.62822 R6 2.26229 -0.00002 0.00004 -0.00008 -0.00004 2.26225 R7 2.62794 0.00010 0.00011 0.00018 0.00029 2.62822 R8 2.82685 -0.00001 0.00001 -0.00007 -0.00006 2.82679 R9 2.26229 -0.00002 0.00004 -0.00008 -0.00004 2.26225 R10 2.05350 0.00000 0.00000 0.00000 0.00001 2.05351 R11 2.06426 0.00000 0.00003 -0.00003 0.00001 2.06427 R12 2.06175 0.00001 0.00003 -0.00002 0.00001 2.06176 A1 1.91711 -0.00000 -0.00000 -0.00001 -0.00001 1.91710 A2 1.90600 0.00000 -0.00001 0.00002 0.00000 1.90600 A3 1.91986 0.00001 0.00005 0.00002 0.00006 1.91993 A4 1.92005 0.00000 -0.00000 0.00001 0.00001 1.92005 A5 1.92545 -0.00000 -0.00002 -0.00002 -0.00005 1.92541 A6 1.87487 -0.00000 -0.00001 -0.00001 -0.00002 1.87486 A7 1.92354 -0.00001 0.00007 -0.00009 -0.00002 1.92352 A8 2.21496 0.00001 0.00002 0.00004 0.00006 2.21503 A9 2.14379 -0.00000 -0.00008 0.00004 -0.00004 2.14375 A10 2.13222 -0.00006 -0.00024 -0.00012 -0.00036 2.13186 A11 1.92354 -0.00001 0.00007 -0.00009 -0.00002 1.92352 A12 2.14379 -0.00000 -0.00008 0.00004 -0.00004 2.14375 A13 2.21496 0.00001 0.00002 0.00004 0.00006 2.21503 A14 1.91711 -0.00000 -0.00000 -0.00001 -0.00001 1.91710 A15 1.90600 0.00000 -0.00001 0.00002 0.00000 1.90600 A16 1.91986 0.00001 0.00005 0.00002 0.00006 1.91993 A17 1.92005 0.00000 -0.00000 0.00001 0.00001 1.92005 A18 1.92545 -0.00000 -0.00002 -0.00002 -0.00005 1.92541 A19 1.87487 -0.00000 -0.00001 -0.00001 -0.00002 1.87486 D1 3.02510 -0.00000 -0.00016 -0.00006 -0.00022 3.02489 D2 -0.07194 -0.00000 -0.00031 0.00002 -0.00028 -0.07223 D3 -1.15102 -0.00000 -0.00017 -0.00004 -0.00021 -1.15123 D4 2.03513 0.00000 -0.00032 0.00004 -0.00028 2.03484 D5 0.90251 0.00000 -0.00016 -0.00004 -0.00019 0.90231 D6 -2.19454 0.00000 -0.00031 0.00005 -0.00026 -2.19480 D7 2.72186 0.00000 -0.00017 0.00006 -0.00011 2.72175 D8 -0.46212 0.00000 -0.00002 -0.00002 -0.00005 -0.46217 D9 2.72186 0.00000 -0.00017 0.00006 -0.00011 2.72175 D10 -0.46212 0.00000 -0.00002 -0.00002 -0.00005 -0.46217 D11 3.02510 -0.00000 -0.00016 -0.00006 -0.00022 3.02489 D12 -1.15102 -0.00000 -0.00017 -0.00004 -0.00021 -1.15123 D13 0.90251 0.00000 -0.00016 -0.00004 -0.00019 0.90231 D14 -0.07194 -0.00000 -0.00031 0.00002 -0.00028 -0.07223 D15 2.03513 0.00000 -0.00032 0.00004 -0.00028 2.03484 D16 -2.19454 0.00000 -0.00031 0.00005 -0.00026 -2.19480 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-4.103935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,13) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3906 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4959 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1972 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,8) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8423 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2057 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0 -DE/DX = 0.0 ! ! A4 A(11,1,12) 110.0105 -DE/DX = 0.0 ! ! A5 A(11,1,13) 110.3203 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.4224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2109 -DE/DX = 0.0 ! ! A8 A(1,2,10) 126.9079 -DE/DX = 0.0 ! ! A9 A(3,2,10) 122.8303 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1672 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 110.2109 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.8303 -DE/DX = 0.0 ! ! A13 A(5,4,9) 126.9079 -DE/DX = 0.0 ! ! A14 A(4,5,6) 109.8423 -DE/DX = 0.0 ! ! A15 A(4,5,7) 109.2057 -DE/DX = 0.0 ! ! A16 A(4,5,8) 110.0 -DE/DX = 0.0 ! ! A17 A(6,5,7) 110.0105 -DE/DX = 0.0 ! ! A18 A(6,5,8) 110.3203 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.4224 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 173.3256 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -4.122 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -65.9484 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 116.6041 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 51.7098 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -125.7377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 155.9512 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -26.4777 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 155.9512 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -26.4777 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 173.3256 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -65.9484 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 51.7098 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) -4.122 -DE/DX = 0.0 ! ! D15 D(9,4,5,7) 116.6041 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) -125.7377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059679 0.090804 0.009978 2 6 0 0.087540 -0.181566 1.473490 3 8 0 1.411754 -0.012106 1.862891 4 6 0 1.765635 0.283459 3.174876 5 6 0 3.171516 -0.152487 3.441665 6 1 0 3.481813 0.185376 4.426758 7 1 0 3.226651 -1.242017 3.385639 8 1 0 3.838010 0.248111 2.676382 9 8 0 1.032632 0.850374 3.932827 10 8 0 -0.769689 -0.541814 2.227516 11 1 0 -1.067807 -0.156369 -0.311625 12 1 0 0.145481 1.146506 -0.181483 13 1 0 0.671153 -0.491392 -0.553302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495904 0.000000 3 O 2.368331 1.390645 0.000000 4 C 3.658615 2.434535 1.390645 0.000000 5 C 4.719776 3.658615 2.368331 1.495904 0.000000 6 H 5.662072 4.514147 3.301145 2.126523 1.086667 7 H 4.896066 3.825557 2.669324 2.122750 1.092361 8 H 4.725085 3.962019 2.572197 2.131779 1.091032 9 O 4.142322 2.829564 2.274255 1.197153 2.412840 10 O 2.412840 1.197153 2.274255 2.829564 4.142322 11 H 1.086667 2.126523 3.301145 4.514147 5.662072 12 H 1.092361 2.122750 2.669324 3.825557 4.896066 13 H 1.091032 2.131779 2.572197 3.962019 4.725085 6 7 8 9 10 6 H 0.000000 7 H 1.785073 0.000000 8 H 1.787353 1.759911 0.000000 9 O 2.585475 3.080785 3.132334 0.000000 10 O 4.841564 4.219274 4.696419 2.845107 0.000000 11 H 6.577850 5.769815 5.758370 4.841564 2.585475 12 H 5.769815 5.284222 4.754920 4.219274 3.080785 13 H 5.758370 4.754920 4.583307 4.696419 3.132334 11 12 13 11 H 0.000000 12 H 1.785073 0.000000 13 H 1.787353 1.759911 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.359888 0.783753 2 6 0 0.295082 1.180960 -0.088476 3 8 0 0.000000 -0.000000 0.583946 4 6 0 -0.295082 -1.180960 -0.088476 5 6 0 -0.000000 -2.359888 0.783753 6 1 0 -0.341452 -3.271152 0.300169 7 1 0 1.076053 -2.413061 0.964132 8 1 0 -0.487972 -2.239098 1.752073 9 8 0 -0.762380 -1.201014 -1.190477 10 8 0 0.762380 1.201014 -1.190477 11 1 0 0.341452 3.271152 0.300169 12 1 0 -1.076053 2.413061 0.964132 13 1 0 0.487972 2.239098 1.752073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5143056 1.8022501 1.5041238 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19537 -19.14224 -19.14223 -10.33213 -10.33212 Alpha occ. eigenvalues -- -10.18784 -10.18783 -1.14694 -1.08381 -1.04340 Alpha occ. eigenvalues -- -0.79589 -0.75787 -0.66434 -0.53359 -0.51531 Alpha occ. eigenvalues -- -0.51520 -0.50378 -0.46334 -0.46144 -0.43424 Alpha occ. eigenvalues -- -0.41783 -0.41531 -0.40198 -0.38757 -0.34619 Alpha occ. eigenvalues -- -0.31886 -0.29586 Alpha virt. eigenvalues -- -0.04888 -0.00359 0.00037 0.02272 0.03853 Alpha virt. eigenvalues -- 0.04329 0.04915 0.05979 0.06694 0.07758 Alpha virt. eigenvalues -- 0.08307 0.08411 0.10224 0.10633 0.12041 Alpha virt. eigenvalues -- 0.12251 0.12872 0.13740 0.15225 0.16684 Alpha virt. eigenvalues -- 0.16857 0.19090 0.19918 0.21762 0.22785 Alpha virt. eigenvalues -- 0.23028 0.23604 0.25232 0.25463 0.27131 Alpha virt. eigenvalues -- 0.27180 0.28153 0.28711 0.28936 0.31177 Alpha virt. eigenvalues -- 0.32132 0.33645 0.35213 0.35373 0.36555 Alpha virt. eigenvalues -- 0.41194 0.41556 0.43142 0.43971 0.44969 Alpha virt. eigenvalues -- 0.46393 0.48712 0.52595 0.55146 0.55803 Alpha virt. eigenvalues -- 0.56790 0.58598 0.60281 0.61017 0.62413 Alpha virt. eigenvalues -- 0.64624 0.65827 0.66453 0.70132 0.72006 Alpha virt. eigenvalues -- 0.73585 0.74959 0.75041 0.77701 0.77964 Alpha virt. eigenvalues -- 0.84825 0.87231 0.90532 0.94637 0.98237 Alpha virt. eigenvalues -- 0.99546 1.01185 1.01839 1.03435 1.06663 Alpha virt. eigenvalues -- 1.08119 1.08564 1.08880 1.12499 1.12685 Alpha virt. eigenvalues -- 1.15620 1.16230 1.17482 1.18571 1.21306 Alpha virt. eigenvalues -- 1.22253 1.25939 1.28197 1.33326 1.38975 Alpha virt. eigenvalues -- 1.41912 1.42914 1.44092 1.44390 1.47643 Alpha virt. eigenvalues -- 1.56327 1.57293 1.59082 1.63890 1.67393 Alpha virt. eigenvalues -- 1.70245 1.70289 1.76310 1.83474 1.83497 Alpha virt. eigenvalues -- 1.88178 1.92185 1.93941 1.96243 1.99315 Alpha virt. eigenvalues -- 2.01976 2.02079 2.05767 2.19148 2.19983 Alpha virt. eigenvalues -- 2.22926 2.23982 2.26040 2.29130 2.33147 Alpha virt. eigenvalues -- 2.35427 2.36822 2.39472 2.44555 2.48284 Alpha virt. eigenvalues -- 2.51751 2.54541 2.56277 2.60665 2.65800 Alpha virt. eigenvalues -- 2.67282 2.68478 2.71661 2.81048 2.81476 Alpha virt. eigenvalues -- 2.82780 2.86100 3.09897 3.11780 3.15739 Alpha virt. eigenvalues -- 3.20943 3.24315 3.26406 3.29434 3.30503 Alpha virt. eigenvalues -- 3.31478 3.37583 3.40575 3.42948 3.43595 Alpha virt. eigenvalues -- 3.44444 3.46892 3.47638 3.49167 3.55328 Alpha virt. eigenvalues -- 3.59186 3.66054 3.70638 3.71997 3.92157 Alpha virt. eigenvalues -- 4.01092 4.19449 4.19486 4.25600 4.25812 Alpha virt. eigenvalues -- 4.37550 4.38744 5.02381 5.02570 5.05053 Alpha virt. eigenvalues -- 5.20807 5.25358 5.33739 5.73077 5.99743 Alpha virt. eigenvalues -- 6.09110 6.75749 6.77298 6.82320 6.84017 Alpha virt. eigenvalues -- 6.92370 6.93756 7.00517 7.02662 7.11513 Alpha virt. eigenvalues -- 7.18040 7.18984 7.21900 7.28414 7.46456 Alpha virt. eigenvalues -- 7.47302 23.96486 23.98731 24.00903 24.08428 Alpha virt. eigenvalues -- 49.96013 49.96885 49.99440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309702 0.059005 -0.111672 -0.042605 -0.023533 0.000284 2 C 0.059005 4.928389 0.234320 -0.034735 -0.042605 -0.000363 3 O -0.111672 0.234320 8.247519 0.234320 -0.111672 0.007589 4 C -0.042605 -0.034735 0.234320 4.928389 0.059005 -0.087476 5 C -0.023533 -0.042605 -0.111672 0.059005 5.309702 0.463371 6 H 0.000284 -0.000363 0.007589 -0.087476 0.463371 0.505150 7 H 0.002049 0.000841 0.000843 -0.021194 0.384067 -0.022311 8 H -0.001205 -0.000939 0.000487 -0.027243 0.398774 -0.023241 9 O -0.009945 -0.011882 -0.063143 0.413950 -0.003540 0.001220 10 O -0.003540 0.413950 -0.063143 -0.011882 -0.009945 0.000289 11 H 0.463371 -0.087476 0.007589 -0.000363 0.000284 -0.000000 12 H 0.384067 -0.021194 0.000843 0.000841 0.002049 0.000000 13 H 0.398774 -0.027243 0.000487 -0.000939 -0.001205 -0.000001 7 8 9 10 11 12 1 C 0.002049 -0.001205 -0.009945 -0.003540 0.463371 0.384067 2 C 0.000841 -0.000939 -0.011882 0.413950 -0.087476 -0.021194 3 O 0.000843 0.000487 -0.063143 -0.063143 0.007589 0.000843 4 C -0.021194 -0.027243 0.413950 -0.011882 -0.000363 0.000841 5 C 0.384067 0.398774 -0.003540 -0.009945 0.000284 0.002049 6 H -0.022311 -0.023241 0.001220 0.000289 -0.000000 0.000000 7 H 0.510182 -0.022618 0.000457 -0.000029 0.000000 0.000004 8 H -0.022618 0.509463 0.000873 -0.000014 -0.000001 0.000002 9 O 0.000457 0.000873 8.141396 -0.007790 0.000289 -0.000029 10 O -0.000029 -0.000014 -0.007790 8.141396 0.001220 0.000457 11 H 0.000000 -0.000001 0.000289 0.001220 0.505150 -0.022311 12 H 0.000004 0.000002 -0.000029 0.000457 -0.022311 0.510182 13 H 0.000002 0.000011 -0.000014 0.000873 -0.023241 -0.022618 13 1 C 0.398774 2 C -0.027243 3 O 0.000487 4 C -0.000939 5 C -0.001205 6 H -0.000001 7 H 0.000002 8 H 0.000011 9 O -0.000014 10 O 0.000873 11 H -0.023241 12 H -0.022618 13 H 0.509463 Mulliken charges: 1 1 C -0.424752 2 C 0.589932 3 O -0.384368 4 C 0.589932 5 C -0.424752 6 H 0.155489 7 H 0.167707 8 H 0.165650 9 O -0.461844 10 O -0.461844 11 H 0.155489 12 H 0.167707 13 H 0.165650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064095 2 C 0.589932 3 O -0.384368 4 C 0.589932 5 C 0.064095 9 O -0.461844 10 O -0.461844 Electronic spatial extent (au): = 817.9409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.3943 Tot= 5.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4340 YY= -31.9476 ZZ= -46.2753 XY= -3.0639 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5484 YY= 7.9380 ZZ= -6.3897 XY= -3.0639 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.8014 XYY= -0.0000 XXY= -0.0000 XXZ= 3.8193 XZZ= 0.0000 YZZ= -0.0000 YYZ= 14.5502 XYZ= 5.3039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8393 YYYY= -666.9757 ZZZZ= -225.7390 XXXY= -46.4548 XXXZ= -0.0000 YYYX= -40.8313 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -138.0185 XXZZ= -55.8191 YYZZ= -163.7460 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -17.8287 N-N= 3.019703145935D+02 E-N=-1.499358924278D+03 KE= 3.804514825736D+02 Symmetry A KE= 2.198301759816D+02 Symmetry B KE= 1.606213065920D+02 B after Tr= -0.070910 0.295922 0.086306 Rot= 0.999475 -0.023384 0.003039 0.022233 Ang= -3.71 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,5,A7,6,D6,0 O,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.49590362 B2=1.39064469 B3=1.39064469 B4=1.49590362 B5=1.08666721 B6=1.09236136 B7=1.09103209 B8=1.19715297 B9=1.19715297 B10=1.08666721 B11=1.09236136 B12=1.09103209 A1=110.21093905 A2=122.16718307 A3=110.21093905 A4=109.84225114 A5=109.20567594 A6=109.99995059 A7=126.90793745 A8=126.90793745 A9=109.84225114 A10=109.20567594 A11=109.99995059 D1=155.95115727 D2=155.95115727 D3=173.32555785 D4=-65.94836973 D5=51.70984812 D6=-4.12198865 D7=-177.4475465 D8=173.32555785 D9=-65.94836973 D10=51.70984812 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O3\BESSELMAN\10-Mar -2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom =Connectivity\\C4H6O3 acetic anhydride C2\\0,1\C,-0.0596785802,0.09080 40571,0.0099779407\C,0.0875400624,-0.1815661322,1.4734904292\O,1.41175 40819,-0.0121060039,1.862891452\C,1.7656346259,0.2834590212,3.17487565 07\C,3.1715158489,-0.152487422,3.44166459\H,3.4818131213,0.1853758484, 4.4267583083\H,3.2266510113,-1.2420169633,3.3856393657\H,3.8380096353, 0.2481113398,2.6763818422\O,1.0326319912,0.8503739379,3.9328267379\O,- 0.7696894527,-0.5418138912,2.2275158575\H,-1.0678068534,-0.1563688387, -0.3116251765\H,0.1454811336,1.1465055802,-0.1814825495\H,0.6711530331 ,-0.4913916298,-0.5533020557\\Version=ES64L-G16RevC.01\State=1-A\HF=-3 81.867818\RMSD=5.234e-09\RMSF=3.823e-05\Dipole=1.5312575,-0.1990028,-1 .4559041\Quadrupole=-0.0423176,-0.9305866,0.9729041,-1.5437762,5.16292 94,-2.1458158\PG=C02 [C2(O1),X(C4H6O2)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 16 minutes 9.2 seconds. Elapsed time: 0 days 0 hours 16 minutes 12.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 13:12:19 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" -------------------------- C4H6O3 acetic anhydride C2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0596785802,0.0908040571,0.0099779407 C,0,0.0875400624,-0.1815661322,1.4734904292 O,0,1.4117540819,-0.0121060039,1.862891452 C,0,1.7656346259,0.2834590212,3.1748756507 C,0,3.1715158489,-0.152487422,3.44166459 H,0,3.4818131213,0.1853758484,4.4267583083 H,0,3.2266510113,-1.2420169633,3.3856393657 H,0,3.8380096353,0.2481113398,2.6763818422 O,0,1.0326319912,0.8503739379,3.9328267379 O,0,-0.7696894527,-0.5418138912,2.2275158575 H,0,-1.0678068534,-0.1563688387,-0.3116251765 H,0,0.1454811336,1.1465055802,-0.1814825495 H,0,0.6711530331,-0.4913916298,-0.5533020557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1972 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4959 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1972 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.8423 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.2057 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.0 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 110.0105 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 110.3203 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.4224 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2109 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 126.9079 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 122.8303 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.1672 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.2109 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.8303 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 126.9079 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 109.8423 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 109.2057 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 110.0 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 110.0105 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 110.3203 calculate D2E/DX2 analytically ! ! A19 A(7,5,8) 107.4224 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 173.3256 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) -4.122 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -65.9484 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) 116.6041 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 51.7098 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) -125.7377 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 155.9512 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,4) -26.4777 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 155.9512 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -26.4777 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 173.3256 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) -65.9484 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,8) 51.7098 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) -4.122 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,7) 116.6041 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,8) -125.7377 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 -0.059679 0.090804 0.009978 2 6 0 0.087540 -0.181566 1.473490 3 8 0 1.411754 -0.012106 1.862891 4 6 0 1.765635 0.283459 3.174876 5 6 0 3.171516 -0.152487 3.441665 6 1 0 3.481813 0.185376 4.426758 7 1 0 3.226651 -1.242017 3.385639 8 1 0 3.838010 0.248111 2.676382 9 8 0 1.032632 0.850374 3.932827 10 8 0 -0.769689 -0.541814 2.227516 11 1 0 -1.067807 -0.156369 -0.311625 12 1 0 0.145481 1.146506 -0.181483 13 1 0 0.671153 -0.491392 -0.553302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495904 0.000000 3 O 2.368331 1.390645 0.000000 4 C 3.658615 2.434535 1.390645 0.000000 5 C 4.719776 3.658615 2.368331 1.495904 0.000000 6 H 5.662072 4.514147 3.301145 2.126523 1.086667 7 H 4.896066 3.825557 2.669324 2.122750 1.092361 8 H 4.725085 3.962019 2.572197 2.131779 1.091032 9 O 4.142322 2.829564 2.274255 1.197153 2.412840 10 O 2.412840 1.197153 2.274255 2.829564 4.142322 11 H 1.086667 2.126523 3.301145 4.514147 5.662072 12 H 1.092361 2.122750 2.669324 3.825557 4.896066 13 H 1.091032 2.131779 2.572197 3.962019 4.725085 6 7 8 9 10 6 H 0.000000 7 H 1.785073 0.000000 8 H 1.787353 1.759911 0.000000 9 O 2.585475 3.080785 3.132334 0.000000 10 O 4.841564 4.219274 4.696419 2.845107 0.000000 11 H 6.577850 5.769815 5.758370 4.841564 2.585475 12 H 5.769815 5.284222 4.754920 4.219274 3.080785 13 H 5.758370 4.754920 4.583307 4.696419 3.132334 11 12 13 11 H 0.000000 12 H 1.785073 0.000000 13 H 1.787353 1.759911 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.359888 0.783753 2 6 0 0.295082 1.180960 -0.088476 3 8 0 0.000000 0.000000 0.583946 4 6 0 -0.295082 -1.180960 -0.088476 5 6 0 -0.000000 -2.359888 0.783753 6 1 0 -0.341452 -3.271152 0.300169 7 1 0 1.076053 -2.413061 0.964132 8 1 0 -0.487972 -2.239098 1.752073 9 8 0 -0.762380 -1.201014 -1.190477 10 8 0 0.762380 1.201014 -1.190477 11 1 0 0.341452 3.271152 0.300169 12 1 0 -1.076053 2.413061 0.964132 13 1 0 0.487972 2.239098 1.752073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5143056 1.8022501 1.5041238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 114 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9703145935 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 13. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.359888 0.783753 2 C 2 1.9255 1.100 0.295082 1.180960 -0.088476 3 O 3 1.7500 1.100 -0.000000 -0.000000 0.583946 4 C 4 1.9255 1.100 -0.295082 -1.180960 -0.088476 5 C 5 1.9255 1.100 -0.000000 -2.359888 0.783753 6 H 6 1.4430 1.100 -0.341452 -3.271152 0.300169 7 H 7 1.4430 1.100 1.076053 -2.413061 0.964132 8 H 8 1.4430 1.100 -0.487972 -2.239098 1.752073 9 O 9 1.7500 1.100 -0.762380 -1.201014 -1.190477 10 O 10 1.7500 1.100 0.762380 1.201014 -1.190477 11 H 11 1.4430 1.100 0.341452 3.271152 0.300169 12 H 12 1.4430 1.100 -1.076053 2.413061 0.964132 13 H 13 1.4430 1.100 0.487972 2.239098 1.752073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.08D-05 NBF= 114 111 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 114 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33043/Gau-1409098.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1156 182. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 878 388. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -381.867818009 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 225 NOA= 27 NOB= 27 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.38040830D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 78.3553, EpsInf= 1.7778) 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=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.23D-14 4.17D-09 XBig12= 4.78D+01 3.50D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.23D-14 4.17D-09 XBig12= 2.57D+01 1.67D+00. 24 vectors produced by pass 2 Test12= 2.23D-14 4.17D-09 XBig12= 4.46D-01 1.24D-01. 24 vectors produced by pass 3 Test12= 2.23D-14 4.17D-09 XBig12= 5.27D-03 1.11D-02. 24 vectors produced by pass 4 Test12= 2.23D-14 4.17D-09 XBig12= 3.45D-05 9.56D-04. 24 vectors produced by pass 5 Test12= 2.23D-14 4.17D-09 XBig12= 1.01D-07 4.42D-05. 13 vectors produced by pass 6 Test12= 2.23D-14 4.17D-09 XBig12= 2.13D-10 1.73D-06. 3 vectors produced by pass 7 Test12= 2.23D-14 4.17D-09 XBig12= 4.55D-13 7.51D-08. 1 vectors produced by pass 8 Test12= 2.23D-14 4.17D-09 XBig12= 1.44D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.68D-15 Solved reduced A of dimension 161 with 24 vectors. Isotropic polarizability for W= 0.000000 72.58 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19537 -19.14223 -19.14223 -10.33213 -10.33212 Alpha occ. eigenvalues -- -10.18784 -10.18783 -1.14694 -1.08381 -1.04340 Alpha occ. eigenvalues -- -0.79589 -0.75787 -0.66434 -0.53359 -0.51531 Alpha occ. eigenvalues -- -0.51520 -0.50378 -0.46334 -0.46144 -0.43424 Alpha occ. eigenvalues -- -0.41783 -0.41531 -0.40198 -0.38757 -0.34619 Alpha occ. eigenvalues -- -0.31886 -0.29586 Alpha virt. eigenvalues -- -0.04888 -0.00359 0.00037 0.02272 0.03853 Alpha virt. eigenvalues -- 0.04329 0.04915 0.05979 0.06694 0.07758 Alpha virt. eigenvalues -- 0.08307 0.08411 0.10224 0.10633 0.12041 Alpha virt. eigenvalues -- 0.12251 0.12872 0.13740 0.15225 0.16684 Alpha virt. eigenvalues -- 0.16857 0.19090 0.19918 0.21762 0.22785 Alpha virt. eigenvalues -- 0.23028 0.23604 0.25232 0.25463 0.27131 Alpha virt. eigenvalues -- 0.27180 0.28153 0.28711 0.28936 0.31177 Alpha virt. eigenvalues -- 0.32132 0.33645 0.35213 0.35373 0.36555 Alpha virt. eigenvalues -- 0.41194 0.41556 0.43142 0.43971 0.44969 Alpha virt. eigenvalues -- 0.46393 0.48712 0.52595 0.55146 0.55803 Alpha virt. eigenvalues -- 0.56790 0.58598 0.60281 0.61017 0.62413 Alpha virt. eigenvalues -- 0.64624 0.65827 0.66453 0.70132 0.72006 Alpha virt. eigenvalues -- 0.73585 0.74959 0.75041 0.77701 0.77964 Alpha virt. eigenvalues -- 0.84825 0.87231 0.90532 0.94637 0.98237 Alpha virt. eigenvalues -- 0.99546 1.01185 1.01839 1.03435 1.06663 Alpha virt. eigenvalues -- 1.08119 1.08564 1.08880 1.12499 1.12685 Alpha virt. eigenvalues -- 1.15620 1.16230 1.17482 1.18571 1.21306 Alpha virt. eigenvalues -- 1.22253 1.25939 1.28197 1.33326 1.38975 Alpha virt. eigenvalues -- 1.41912 1.42914 1.44092 1.44390 1.47643 Alpha virt. eigenvalues -- 1.56327 1.57293 1.59082 1.63890 1.67393 Alpha virt. eigenvalues -- 1.70245 1.70289 1.76310 1.83474 1.83497 Alpha virt. eigenvalues -- 1.88178 1.92185 1.93941 1.96243 1.99315 Alpha virt. eigenvalues -- 2.01976 2.02079 2.05767 2.19148 2.19983 Alpha virt. eigenvalues -- 2.22926 2.23982 2.26040 2.29130 2.33147 Alpha virt. eigenvalues -- 2.35427 2.36822 2.39472 2.44555 2.48284 Alpha virt. eigenvalues -- 2.51751 2.54541 2.56277 2.60665 2.65800 Alpha virt. eigenvalues -- 2.67282 2.68478 2.71661 2.81048 2.81476 Alpha virt. eigenvalues -- 2.82780 2.86100 3.09897 3.11780 3.15739 Alpha virt. eigenvalues -- 3.20943 3.24315 3.26406 3.29434 3.30503 Alpha virt. eigenvalues -- 3.31478 3.37583 3.40575 3.42948 3.43595 Alpha virt. eigenvalues -- 3.44444 3.46892 3.47638 3.49167 3.55328 Alpha virt. eigenvalues -- 3.59186 3.66054 3.70638 3.71997 3.92157 Alpha virt. eigenvalues -- 4.01092 4.19449 4.19486 4.25600 4.25812 Alpha virt. eigenvalues -- 4.37550 4.38744 5.02381 5.02570 5.05053 Alpha virt. eigenvalues -- 5.20807 5.25359 5.33739 5.73077 5.99743 Alpha virt. eigenvalues -- 6.09110 6.75749 6.77298 6.82320 6.84017 Alpha virt. eigenvalues -- 6.92370 6.93756 7.00517 7.02662 7.11513 Alpha virt. eigenvalues -- 7.18040 7.18984 7.21900 7.28414 7.46456 Alpha virt. eigenvalues -- 7.47302 23.96486 23.98731 24.00903 24.08428 Alpha virt. eigenvalues -- 49.96013 49.96885 49.99440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309702 0.059005 -0.111672 -0.042605 -0.023533 0.000284 2 C 0.059005 4.928388 0.234320 -0.034735 -0.042605 -0.000363 3 O -0.111672 0.234320 8.247519 0.234320 -0.111672 0.007589 4 C -0.042605 -0.034735 0.234320 4.928388 0.059005 -0.087476 5 C -0.023533 -0.042605 -0.111672 0.059005 5.309702 0.463371 6 H 0.000284 -0.000363 0.007589 -0.087476 0.463371 0.505149 7 H 0.002049 0.000841 0.000843 -0.021194 0.384067 -0.022311 8 H -0.001205 -0.000939 0.000487 -0.027243 0.398774 -0.023241 9 O -0.009945 -0.011882 -0.063143 0.413950 -0.003540 0.001220 10 O -0.003540 0.413950 -0.063143 -0.011882 -0.009945 0.000289 11 H 0.463371 -0.087476 0.007589 -0.000363 0.000284 -0.000000 12 H 0.384067 -0.021194 0.000843 0.000841 0.002049 0.000000 13 H 0.398774 -0.027243 0.000487 -0.000939 -0.001205 -0.000001 7 8 9 10 11 12 1 C 0.002049 -0.001205 -0.009945 -0.003540 0.463371 0.384067 2 C 0.000841 -0.000939 -0.011882 0.413950 -0.087476 -0.021194 3 O 0.000843 0.000487 -0.063143 -0.063143 0.007589 0.000843 4 C -0.021194 -0.027243 0.413950 -0.011882 -0.000363 0.000841 5 C 0.384067 0.398774 -0.003540 -0.009945 0.000284 0.002049 6 H -0.022311 -0.023241 0.001220 0.000289 -0.000000 0.000000 7 H 0.510182 -0.022618 0.000457 -0.000029 0.000000 0.000004 8 H -0.022618 0.509463 0.000873 -0.000014 -0.000001 0.000002 9 O 0.000457 0.000873 8.141397 -0.007790 0.000289 -0.000029 10 O -0.000029 -0.000014 -0.007790 8.141397 0.001220 0.000457 11 H 0.000000 -0.000001 0.000289 0.001220 0.505149 -0.022311 12 H 0.000004 0.000002 -0.000029 0.000457 -0.022311 0.510182 13 H 0.000002 0.000011 -0.000014 0.000873 -0.023241 -0.022618 13 1 C 0.398774 2 C -0.027243 3 O 0.000487 4 C -0.000939 5 C -0.001205 6 H -0.000001 7 H 0.000002 8 H 0.000011 9 O -0.000014 10 O 0.000873 11 H -0.023241 12 H -0.022618 13 H 0.509463 Mulliken charges: 1 1 C -0.424752 2 C 0.589933 3 O -0.384368 4 C 0.589933 5 C -0.424752 6 H 0.155490 7 H 0.167707 8 H 0.165650 9 O -0.461844 10 O -0.461844 11 H 0.155490 12 H 0.167707 13 H 0.165650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064095 2 C 0.589933 3 O -0.384368 4 C 0.589933 5 C 0.064095 9 O -0.461844 10 O -0.461844 APT charges: 1 1 C -0.144479 2 C 1.596628 3 O -1.377892 4 C 1.596628 5 C -0.144479 6 H 0.027544 7 H 0.051733 8 H 0.054233 9 O -0.896713 10 O -0.896713 11 H 0.027544 12 H 0.051733 13 H 0.054233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010969 2 C 1.596628 3 O -1.377892 4 C 1.596628 5 C -0.010969 9 O -0.896713 10 O -0.896713 Electronic spatial extent (au): = 817.9409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 5.3943 Tot= 5.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4340 YY= -31.9476 ZZ= -46.2753 XY= -3.0639 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5484 YY= 7.9380 ZZ= -6.3897 XY= -3.0639 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 8.8014 XYY= 0.0000 XXY= -0.0000 XXZ= 3.8194 XZZ= 0.0000 YZZ= 0.0000 YYZ= 14.5502 XYZ= 5.3039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8393 YYYY= -666.9758 ZZZZ= -225.7390 XXXY= -46.4548 XXXZ= 0.0000 YYYX= -40.8313 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.0185 XXZZ= -55.8191 YYZZ= -163.7461 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -17.8287 N-N= 3.019703145935D+02 E-N=-1.499358918874D+03 KE= 3.804514819346D+02 Symmetry A KE= 2.198301756472D+02 Symmetry B KE= 1.606213062873D+02 Exact polarizability: 57.967 3.186 82.491 -0.000 0.000 77.277 Approx polarizability: 67.430 3.031 79.932 0.000 0.000 93.586 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.1155 -12.0217 -11.4522 0.0013 0.0016 0.0016 Low frequencies --- 52.5023 70.3354 106.6148 Diagonal vibrational polarizability: 19.0148157 46.4717662 42.7293705 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 B B Frequencies -- 52.2124 70.2702 106.6141 Red. masses -- 3.4788 4.6572 1.0760 Frc consts -- 0.0056 0.0135 0.0072 IR Inten -- 3.2382 2.5396 0.1010 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.11 -0.21 -0.06 -0.04 0.01 -0.00 0.00 2 6 -0.04 0.02 -0.02 0.05 0.00 -0.03 0.01 -0.00 -0.00 3 8 0.00 -0.00 -0.04 0.37 -0.07 0.00 0.04 -0.01 -0.00 4 6 0.04 -0.02 -0.02 0.05 0.00 0.03 0.01 -0.00 0.00 5 6 -0.15 0.03 0.11 -0.21 -0.06 0.04 0.01 -0.00 -0.00 6 1 0.01 -0.01 0.06 -0.42 0.02 0.04 0.34 -0.04 -0.17 7 1 -0.20 0.07 0.42 -0.22 -0.31 0.05 -0.04 0.21 0.36 8 1 -0.42 0.06 -0.03 -0.19 0.05 0.03 -0.35 -0.17 -0.16 9 8 0.20 -0.08 -0.08 -0.01 0.09 0.05 -0.03 0.01 0.02 10 8 -0.20 0.08 -0.08 -0.01 0.09 -0.05 -0.03 0.01 -0.02 11 1 -0.01 0.01 0.06 -0.42 0.02 -0.04 0.34 -0.04 0.17 12 1 0.20 -0.07 0.42 -0.22 -0.31 -0.05 -0.04 0.21 -0.36 13 1 0.42 -0.06 -0.03 -0.19 0.05 -0.03 -0.35 -0.17 0.16 4 5 6 A A A Frequencies -- 109.4120 190.8240 338.7694 Red. masses -- 1.1239 6.1375 3.4408 Frc consts -- 0.0079 0.1317 0.2327 IR Inten -- 0.0272 1.6533 3.6800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.11 -0.15 0.05 0.22 -0.08 2 6 0.00 -0.01 -0.00 -0.06 -0.07 0.06 -0.02 0.09 0.04 3 8 0.00 0.00 0.01 -0.00 -0.00 0.23 0.00 -0.00 -0.00 4 6 -0.00 0.01 -0.00 0.06 0.07 0.06 0.02 -0.09 0.04 5 6 0.02 -0.00 -0.02 -0.04 -0.11 -0.15 -0.05 -0.22 -0.08 6 1 0.36 -0.04 -0.20 -0.10 0.02 -0.35 -0.13 -0.08 -0.28 7 1 -0.03 0.22 0.32 -0.04 -0.24 -0.17 -0.06 -0.37 -0.07 8 1 -0.32 -0.19 -0.17 -0.03 -0.28 -0.13 -0.08 -0.38 -0.07 9 8 -0.05 0.02 0.02 0.21 0.25 -0.01 -0.02 -0.17 0.06 10 8 0.05 -0.02 0.02 -0.21 -0.25 -0.01 0.02 0.17 0.06 11 1 -0.36 0.04 -0.20 0.10 -0.02 -0.35 0.13 0.08 -0.28 12 1 0.03 -0.22 0.32 0.04 0.24 -0.17 0.06 0.37 -0.07 13 1 0.32 0.19 -0.17 0.03 0.28 -0.13 0.08 0.38 -0.07 7 8 9 B B A Frequencies -- 419.2492 533.6006 564.9175 Red. masses -- 3.4581 4.8775 2.7174 Frc consts -- 0.3581 0.8182 0.5109 IR Inten -- 0.5561 33.0468 0.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.04 0.06 -0.10 -0.15 0.02 -0.03 -0.02 2 6 -0.00 -0.06 0.17 -0.11 -0.12 -0.05 0.23 -0.02 0.07 3 8 0.13 -0.11 -0.00 -0.07 -0.16 0.00 -0.00 -0.00 0.06 4 6 -0.00 -0.06 -0.17 -0.11 -0.12 0.05 -0.23 0.02 0.07 5 6 0.02 0.13 0.04 0.06 -0.10 0.15 -0.02 0.03 -0.02 6 1 0.07 -0.04 0.34 0.23 -0.27 0.35 0.23 -0.02 -0.10 7 1 0.02 0.27 0.09 0.09 0.19 0.05 0.05 0.39 -0.29 8 1 0.01 0.44 -0.00 0.15 -0.04 0.19 0.19 -0.28 0.11 9 8 -0.08 -0.04 -0.14 0.04 0.25 -0.02 0.06 -0.06 -0.05 10 8 -0.08 -0.04 0.14 0.04 0.25 0.02 -0.06 0.06 -0.05 11 1 0.07 -0.04 -0.34 0.23 -0.27 -0.35 -0.23 0.02 -0.10 12 1 0.02 0.27 -0.09 0.09 0.19 -0.05 -0.05 -0.39 -0.29 13 1 0.01 0.44 0.00 0.15 -0.04 -0.19 -0.19 0.28 0.11 10 11 12 B A A Frequencies -- 596.1565 673.5949 807.1762 Red. masses -- 2.8723 4.1774 4.4900 Frc consts -- 0.6015 1.1168 1.7236 IR Inten -- 43.9720 0.0001 30.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.03 -0.05 0.22 0.16 -0.01 0.03 -0.05 2 6 0.20 -0.05 0.08 0.08 0.13 -0.04 0.01 0.09 -0.11 3 8 -0.16 0.03 -0.00 0.00 0.00 -0.09 0.00 -0.00 0.40 4 6 0.20 -0.05 -0.08 -0.08 -0.13 -0.04 -0.01 -0.09 -0.11 5 6 0.03 -0.05 0.03 0.05 -0.22 0.16 0.01 -0.03 -0.05 6 1 -0.21 -0.02 0.14 0.18 -0.37 0.34 0.02 -0.23 0.33 7 1 -0.04 -0.37 0.30 0.07 -0.02 0.09 -0.02 0.09 0.13 8 1 -0.18 0.30 -0.11 0.10 -0.17 0.18 -0.05 0.41 -0.13 9 8 -0.07 0.06 0.04 -0.01 0.13 -0.08 -0.06 -0.07 -0.10 10 8 -0.07 0.06 -0.04 0.01 -0.13 -0.08 0.06 0.07 -0.10 11 1 -0.21 -0.02 -0.14 -0.18 0.37 0.34 -0.02 0.23 0.33 12 1 -0.04 -0.37 -0.30 -0.07 0.02 0.09 0.02 -0.09 0.13 13 1 -0.18 0.30 0.11 -0.10 0.17 0.18 0.05 -0.41 -0.13 13 14 15 B B A Frequencies -- 899.2467 981.2379 1026.4592 Red. masses -- 6.4969 2.7249 1.9442 Frc consts -- 3.0954 1.5458 1.2069 IR Inten -- 213.9779 697.4959 2.7943 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.20 -0.15 -0.08 -0.01 0.11 0.07 0.02 -0.11 2 6 -0.06 0.02 0.13 0.01 -0.17 -0.00 -0.03 0.09 0.03 3 8 0.12 0.42 -0.00 0.02 0.18 -0.00 -0.00 -0.00 -0.07 4 6 -0.06 0.02 -0.13 0.01 -0.17 0.00 0.03 -0.09 0.03 5 6 0.03 -0.20 0.15 -0.08 -0.01 -0.11 -0.07 -0.02 -0.11 6 1 0.09 -0.20 0.09 0.13 -0.24 0.20 0.14 -0.28 0.25 7 1 0.05 -0.21 0.05 -0.05 0.43 -0.14 -0.05 0.42 -0.10 8 1 0.07 -0.38 0.19 0.07 0.31 -0.08 0.09 0.32 -0.07 9 8 -0.05 -0.02 -0.14 0.03 0.01 0.08 0.03 0.02 0.09 10 8 -0.05 -0.02 0.14 0.03 0.01 -0.08 -0.03 -0.02 0.09 11 1 0.09 -0.20 -0.09 0.13 -0.24 -0.20 -0.14 0.28 0.25 12 1 0.05 -0.21 -0.05 -0.05 0.43 0.14 0.05 -0.42 -0.10 13 1 0.07 -0.38 -0.19 0.07 0.31 0.08 -0.09 -0.32 -0.07 16 17 18 B A B Frequencies -- 1062.3694 1072.7336 1124.5744 Red. masses -- 1.8120 1.8962 2.2386 Frc consts -- 1.2049 1.2856 1.6680 IR Inten -- 27.5342 4.4020 685.6444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.06 -0.10 0.01 -0.06 -0.04 -0.11 0.04 2 6 0.13 -0.01 0.05 0.13 -0.00 0.07 0.04 0.19 -0.02 3 8 -0.04 -0.03 0.00 -0.00 -0.00 -0.05 -0.02 -0.05 -0.00 4 6 0.13 -0.01 -0.05 -0.13 0.00 0.07 0.04 0.19 0.02 5 6 -0.10 0.02 0.06 0.10 -0.01 -0.06 -0.04 -0.11 -0.04 6 1 0.22 0.03 -0.17 -0.24 0.01 0.14 0.16 -0.40 0.38 7 1 -0.01 0.25 -0.33 0.01 -0.25 0.32 -0.04 0.22 0.08 8 1 0.20 -0.35 0.24 -0.21 0.33 -0.25 0.15 0.18 0.02 9 8 -0.03 0.01 0.01 0.04 0.00 0.01 -0.01 -0.03 -0.00 10 8 -0.03 0.01 -0.01 -0.04 -0.00 0.01 -0.01 -0.03 0.00 11 1 0.22 0.03 0.17 0.24 -0.01 0.14 0.16 -0.40 -0.38 12 1 -0.01 0.25 0.33 -0.01 0.25 0.32 -0.04 0.22 -0.08 13 1 0.20 -0.35 -0.24 0.21 -0.33 -0.25 0.15 0.18 -0.02 19 20 21 A B A Frequencies -- 1225.6770 1394.8762 1397.6072 Red. masses -- 3.5149 1.2556 1.3074 Frc consts -- 3.1111 1.4394 1.5046 IR Inten -- 9.5119 73.9964 22.5227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.03 -0.02 0.08 0.06 -0.02 0.08 0.06 2 6 0.03 0.31 0.00 -0.00 -0.02 0.00 -0.01 -0.04 -0.00 3 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 4 6 -0.03 -0.31 0.00 -0.00 -0.02 -0.00 0.01 0.04 -0.00 5 6 0.02 0.12 0.03 -0.02 0.08 -0.06 0.02 -0.08 0.06 6 1 -0.12 0.38 -0.37 0.12 -0.14 0.24 -0.12 0.13 -0.24 7 1 0.04 -0.06 -0.21 -0.10 -0.29 0.33 0.10 0.30 -0.32 8 1 -0.19 -0.05 -0.07 0.27 -0.32 0.14 -0.27 0.32 -0.14 9 8 0.01 0.05 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 10 8 -0.01 -0.05 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 11 1 0.12 -0.38 -0.37 0.12 -0.14 -0.24 0.12 -0.13 -0.24 12 1 -0.04 0.06 -0.21 -0.10 -0.29 -0.33 -0.10 -0.30 -0.32 13 1 0.19 0.05 -0.07 0.27 -0.32 -0.14 0.27 -0.32 -0.14 22 23 24 B A B Frequencies -- 1455.3505 1455.9615 1461.4189 Red. masses -- 1.0537 1.0540 1.0469 Frc consts -- 1.3149 1.3164 1.3174 IR Inten -- 5.8483 52.0836 30.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.00 0.04 -0.01 -0.03 -0.01 -0.01 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.01 3 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.00 0.01 5 6 0.00 -0.04 -0.01 0.00 -0.04 -0.01 -0.03 -0.01 0.01 6 1 -0.27 0.18 -0.20 -0.27 0.18 -0.21 0.38 0.01 -0.32 7 1 -0.04 0.30 0.37 -0.04 0.29 0.37 -0.04 -0.25 0.06 8 1 0.31 0.04 0.14 0.32 0.04 0.14 0.20 0.38 0.08 9 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 10 8 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 11 1 -0.27 0.18 0.20 0.27 -0.18 -0.21 0.38 0.01 0.32 12 1 -0.04 0.30 -0.37 0.04 -0.29 0.37 -0.04 -0.25 -0.06 13 1 0.31 0.04 -0.14 -0.32 -0.04 0.14 0.20 0.38 -0.08 25 26 27 A B A Frequencies -- 1462.4156 1765.5123 1834.3907 Red. masses -- 1.0462 11.8434 11.5142 Frc consts -- 1.3183 21.7504 22.8279 IR Inten -- 0.0582 171.3747 751.7322 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 -0.04 -0.04 0.02 -0.02 -0.04 2 6 0.02 0.00 0.01 -0.21 0.10 0.50 -0.20 0.04 0.51 3 8 0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.00 -0.04 4 6 -0.02 -0.00 0.01 -0.21 0.10 -0.50 0.20 -0.04 0.51 5 6 -0.03 -0.01 0.01 0.02 -0.04 0.04 -0.02 0.02 -0.04 6 1 0.38 0.01 -0.31 -0.05 0.05 -0.12 0.06 -0.08 0.15 7 1 -0.04 -0.26 0.05 -0.01 -0.02 0.13 0.01 0.02 -0.12 8 1 0.19 0.37 0.07 0.11 -0.03 0.08 -0.10 0.05 -0.08 9 8 0.00 0.00 -0.00 0.14 -0.01 0.34 -0.13 0.00 -0.33 10 8 -0.00 -0.00 -0.00 0.14 -0.01 -0.34 0.13 -0.00 -0.33 11 1 -0.38 -0.01 -0.31 -0.05 0.05 0.12 -0.06 0.08 0.15 12 1 0.04 0.26 0.05 -0.01 -0.02 -0.13 -0.01 -0.02 -0.12 13 1 -0.19 -0.37 0.07 0.11 -0.03 -0.08 0.10 -0.05 -0.08 28 29 30 B A B Frequencies -- 3050.1838 3050.3595 3109.6390 Red. masses -- 1.0372 1.0372 1.0989 Frc consts -- 5.6853 5.6862 6.2605 IR Inten -- 0.0899 0.0052 2.6629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.02 -0.02 -0.03 0.06 -0.00 0.03 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 0.06 -0.00 -0.03 6 1 -0.09 -0.24 -0.13 -0.09 -0.24 -0.13 -0.01 -0.06 -0.04 7 1 0.49 -0.02 0.08 0.49 -0.02 0.08 -0.45 0.02 -0.09 8 1 -0.19 0.05 0.35 -0.19 0.05 0.35 -0.23 0.06 0.47 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.09 -0.24 0.13 0.09 0.24 -0.13 -0.01 -0.06 0.04 12 1 0.49 -0.02 -0.08 -0.49 0.02 0.08 -0.45 0.02 0.09 13 1 -0.19 0.05 -0.35 0.19 -0.05 0.35 -0.23 0.06 -0.47 31 32 33 A B A Frequencies -- 3109.6447 3158.4183 3158.5388 Red. masses -- 1.0989 1.1037 1.1036 Frc consts -- 6.2605 6.4870 6.4870 IR Inten -- 0.9942 14.6072 1.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.02 -0.05 0.04 0.02 0.05 -0.04 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.06 -0.00 -0.03 -0.02 -0.05 -0.04 -0.02 -0.05 -0.04 6 1 -0.01 -0.06 -0.04 0.20 0.54 0.29 0.20 0.54 0.28 7 1 -0.45 0.02 -0.09 0.17 -0.02 0.02 0.17 -0.02 0.02 8 1 -0.23 0.06 0.47 -0.11 0.02 0.21 -0.11 0.02 0.21 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.01 0.06 -0.04 0.20 0.54 -0.29 -0.20 -0.54 0.28 12 1 0.45 -0.02 -0.09 0.17 -0.02 -0.02 -0.17 0.02 0.02 13 1 0.23 -0.06 0.47 -0.11 0.02 -0.21 0.11 -0.02 0.21 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.283491 1001.382244 1199.862167 X 0.152700 0.000000 0.988273 Y 0.988273 0.000000 -0.152700 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26464 0.08649 0.07219 Rotational constants (GHZ): 5.51431 1.80225 1.50412 Zero-point vibrational energy 255518.8 (Joules/Mol) 61.07047 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.12 101.10 153.39 157.42 274.55 (Kelvin) 487.41 603.21 767.73 812.79 857.74 969.15 1161.35 1293.82 1411.78 1476.85 1528.51 1543.42 1618.01 1763.48 2006.92 2010.85 2093.92 2094.80 2102.66 2104.09 2540.18 2639.28 4388.53 4388.79 4474.08 4474.09 4544.26 4544.43 Zero-point correction= 0.097322 (Hartree/Particle) Thermal correction to Energy= 0.105463 Thermal correction to Enthalpy= 0.106407 Thermal correction to Gibbs Free Energy= 0.064388 Sum of electronic and zero-point Energies= -381.770496 Sum of electronic and thermal Energies= -381.762356 Sum of electronic and thermal Enthalpies= -381.761411 Sum of electronic and thermal Free Energies= -381.803430 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.179 26.440 88.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 26.089 Vibrational 64.401 20.479 22.569 Vibration 1 0.596 1.977 4.732 Vibration 2 0.598 1.968 4.146 Vibration 3 0.605 1.944 3.330 Vibration 4 0.606 1.942 3.279 Vibration 5 0.634 1.853 2.220 Vibration 6 0.719 1.598 1.218 Vibration 7 0.782 1.428 0.895 Vibration 8 0.889 1.176 0.579 Vibration 9 0.921 1.107 0.514 Vibration 10 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.241880D-29 -29.616400 -68.194281 Total V=0 0.140788D+16 15.148565 34.880859 Vib (Bot) 0.531986D-42 -42.274100 -97.339712 Vib (Bot) 1 0.395840D+01 0.597519 1.375839 Vib (Bot) 2 0.293488D+01 0.467591 1.076668 Vib (Bot) 3 0.192242D+01 0.283847 0.653583 Vib (Bot) 4 0.187216D+01 0.272344 0.627094 Vib (Bot) 5 0.104851D+01 0.020571 0.047366 Vib (Bot) 6 0.548541D+00 -0.260791 -0.600493 Vib (Bot) 7 0.419058D+00 -0.377726 -0.869745 Vib (Bot) 8 0.298710D+00 -0.524750 -1.208282 Vib (Bot) 9 0.273805D+00 -0.562559 -1.295341 Vib (Bot) 10 0.251460D+00 -0.599531 -1.380472 Vib (V=0) 0.309646D+03 2.490865 5.735428 Vib (V=0) 1 0.448985D+01 0.652232 1.501819 Vib (V=0) 2 0.347717D+01 0.541226 1.246219 Vib (V=0) 3 0.248637D+01 0.395567 0.910826 Vib (V=0) 4 0.243778D+01 0.386995 0.891088 Vib (V=0) 5 0.166162D+01 0.220532 0.507794 Vib (V=0) 6 0.124222D+01 0.094200 0.216904 Vib (V=0) 7 0.115239D+01 0.061599 0.141836 Vib (V=0) 8 0.108243D+01 0.034401 0.079211 Vib (V=0) 9 0.107006D+01 0.029408 0.067715 Vib (V=0) 10 0.105967D+01 0.025171 0.057959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405095D+08 7.607557 17.517046 Rotational 0.112239D+06 5.050143 11.628385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010284 0.000011590 0.000019926 2 6 -0.000131792 -0.000010097 -0.000006274 3 8 0.000098723 -0.000012830 -0.000093865 4 6 0.000002150 0.000026946 0.000129537 5 6 -0.000020870 -0.000010215 -0.000009861 6 1 0.000000904 -0.000008804 0.000001018 7 1 -0.000002205 -0.000011198 -0.000004304 8 1 0.000007084 -0.000007190 0.000000688 9 8 0.000010345 -0.000016503 -0.000016394 10 8 0.000018888 0.000012704 -0.000011401 11 1 0.000000220 0.000008658 -0.000002087 12 1 0.000005685 0.000010746 0.000000995 13 1 0.000000584 0.000006193 -0.000007978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131792 RMS 0.000038221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096132 RMS 0.000022558 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 --- 0.00067 0.00072 0.00295 0.01063 0.04523 Eigenvalues --- 0.04693 0.05333 0.05373 0.05440 0.05444 Eigenvalues --- 0.12125 0.12401 0.12581 0.13297 0.13778 Eigenvalues --- 0.13860 0.14950 0.18947 0.22091 0.23545 Eigenvalues --- 0.26279 0.30270 0.32462 0.33665 0.33687 Eigenvalues --- 0.34269 0.34355 0.34703 0.35211 0.35537 Eigenvalues --- 0.41173 0.86684 0.88479 Angle between quadratic step and forces= 22.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016329 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 -0.00001 0.00000 -0.00006 -0.00006 2.82679 R2 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R3 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R4 2.06175 0.00001 0.00000 0.00001 0.00001 2.06177 R5 2.62794 0.00010 0.00000 0.00040 0.00040 2.62834 R6 2.26229 -0.00002 0.00000 -0.00007 -0.00007 2.26222 R7 2.62794 0.00010 0.00000 0.00040 0.00040 2.62834 R8 2.82685 -0.00001 0.00000 -0.00006 -0.00006 2.82679 R9 2.26229 -0.00002 0.00000 -0.00007 -0.00007 2.26222 R10 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R11 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R12 2.06175 0.00001 0.00000 0.00001 0.00001 2.06177 A1 1.91711 -0.00000 0.00000 0.00001 0.00001 1.91712 A2 1.90600 0.00000 0.00000 0.00002 0.00002 1.90601 A3 1.91986 0.00001 0.00000 0.00003 0.00003 1.91989 A4 1.92005 0.00000 0.00000 0.00001 0.00001 1.92006 A5 1.92545 -0.00000 0.00000 -0.00005 -0.00005 1.92540 A6 1.87487 -0.00000 0.00000 -0.00002 -0.00002 1.87486 A7 1.92354 -0.00001 0.00000 -0.00011 -0.00011 1.92343 A8 2.21496 0.00001 0.00000 0.00013 0.00013 2.21509 A9 2.14379 -0.00000 0.00000 -0.00001 -0.00001 2.14378 A10 2.13222 -0.00006 0.00000 -0.00038 -0.00038 2.13184 A11 1.92354 -0.00001 0.00000 -0.00011 -0.00011 1.92343 A12 2.14379 -0.00000 0.00000 -0.00001 -0.00001 2.14378 A13 2.21496 0.00001 0.00000 0.00013 0.00013 2.21509 A14 1.91711 -0.00000 0.00000 0.00001 0.00001 1.91712 A15 1.90600 0.00000 0.00000 0.00002 0.00002 1.90601 A16 1.91986 0.00001 0.00000 0.00003 0.00003 1.91989 A17 1.92005 0.00000 0.00000 0.00001 0.00001 1.92006 A18 1.92545 -0.00000 0.00000 -0.00005 -0.00005 1.92540 A19 1.87487 -0.00000 0.00000 -0.00002 -0.00002 1.87486 D1 3.02510 -0.00000 0.00000 -0.00009 -0.00009 3.02501 D2 -0.07194 -0.00000 0.00000 -0.00008 -0.00008 -0.07202 D3 -1.15102 -0.00000 0.00000 -0.00006 -0.00006 -1.15108 D4 2.03513 0.00000 0.00000 -0.00005 -0.00005 2.03508 D5 0.90251 0.00000 0.00000 -0.00006 -0.00006 0.90245 D6 -2.19454 0.00000 0.00000 -0.00004 -0.00004 -2.19458 D7 2.72186 0.00000 0.00000 0.00004 0.00004 2.72190 D8 -0.46212 0.00000 0.00000 0.00003 0.00003 -0.46209 D9 2.72186 0.00000 0.00000 0.00004 0.00004 2.72190 D10 -0.46212 0.00000 0.00000 0.00003 0.00003 -0.46209 D11 3.02510 -0.00000 0.00000 -0.00009 -0.00009 3.02501 D12 -1.15102 -0.00000 0.00000 -0.00006 -0.00006 -1.15108 D13 0.90251 0.00000 0.00000 -0.00006 -0.00006 0.90245 D14 -0.07194 -0.00000 0.00000 -0.00008 -0.00008 -0.07202 D15 2.03513 0.00000 0.00000 -0.00005 -0.00005 2.03508 D16 -2.19454 0.00000 0.00000 -0.00004 -0.00004 -2.19458 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.596948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,13) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3906 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4959 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1972 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,8) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8423 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2057 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0 -DE/DX = 0.0 ! ! A4 A(11,1,12) 110.0105 -DE/DX = 0.0 ! ! A5 A(11,1,13) 110.3203 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.4224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2109 -DE/DX = 0.0 ! ! A8 A(1,2,10) 126.9079 -DE/DX = 0.0 ! ! A9 A(3,2,10) 122.8303 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1672 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 110.2109 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.8303 -DE/DX = 0.0 ! ! A13 A(5,4,9) 126.9079 -DE/DX = 0.0 ! ! A14 A(4,5,6) 109.8423 -DE/DX = 0.0 ! ! A15 A(4,5,7) 109.2057 -DE/DX = 0.0 ! ! A16 A(4,5,8) 110.0 -DE/DX = 0.0 ! ! A17 A(6,5,7) 110.0105 -DE/DX = 0.0 ! ! A18 A(6,5,8) 110.3203 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.4224 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 173.3256 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -4.122 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -65.9484 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 116.6041 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 51.7098 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -125.7377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 155.9512 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -26.4777 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 155.9512 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -26.4777 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 173.3256 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -65.9484 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 51.7098 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) -4.122 -DE/DX = 0.0 ! ! D15 D(9,4,5,7) 116.6041 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) -125.7377 -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 0.212227D+01 0.539426D+01 0.179933D+02 x 0.153126D+01 0.389207D+01 0.129825D+02 y -0.199003D+00 -0.505815D+00 -0.168722D+01 z -0.145590D+01 -0.370054D+01 -0.123437D+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 0.725782D+02 0.107550D+02 0.119665D+02 aniso 0.230480D+02 0.341536D+01 0.380010D+01 xx 0.799654D+02 0.118496D+02 0.131845D+02 yx -0.205784D-01 -0.304940D-02 -0.339291D-02 yy 0.578749D+02 0.857618D+01 0.954229D+01 zx 0.283032D+01 0.419410D+00 0.466657D+00 zy 0.263036D+01 0.389779D+00 0.433688D+00 zz 0.798943D+02 0.118391D+02 0.131728D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05746377 -0.16440638 -0.11039579 6 2.10964841 0.59578203 -1.75867032 8 4.38317122 0.24580360 -0.48797556 6 6.65669403 -0.10417484 -1.75867032 6 8.82380620 0.65601357 -0.11039579 1 10.59789922 0.17190055 -1.02423647 1 8.73681664 2.69008020 0.23047190 1 8.68133617 -0.28320771 1.71946386 8 6.77565875 -0.98001031 -3.84114992 8 1.99068368 1.47161750 -3.84114992 1 -1.83155679 0.31970664 -1.02423647 1 0.02952579 -2.19847300 0.23047190 1 0.08500626 0.77481490 1.71946386 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.212227D+01 0.539426D+01 0.179933D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.212227D+01 0.539426D+01 0.179933D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.725782D+02 0.107550D+02 0.119665D+02 aniso 0.230480D+02 0.341536D+01 0.380010D+01 xx 0.828671D+02 0.122796D+02 0.136629D+02 yx -0.885367D+00 -0.131198D+00 -0.145977D+00 yy 0.575905D+02 0.853402D+01 0.949538D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.772770D+02 0.114513D+02 0.127413D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O3\BESSELMAN\10-Mar -2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H6O3 acetic anhydride C2\\0,1\C,-0.0596785802,0.090804 0571,0.0099779407\C,0.0875400624,-0.1815661322,1.4734904292\O,1.411754 0819,-0.0121060039,1.862891452\C,1.7656346259,0.2834590212,3.174875650 7\C,3.1715158489,-0.152487422,3.44166459\H,3.4818131213,0.1853758484,4 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In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 11 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 11 minutes 3.9 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 13:23:23 2023.