Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199102/Gau-1592836.inp" -scrdir="/scratch/webmo-1704971/199102/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1592837. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #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; --------------------------- C3H4O4 malonic acid 2 (H2O) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 3 A2 1 D1 0 H 4 B4 2 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 O 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.506 B2 1.2135 B3 1.33898 B4 0.97166 B5 1.53452 B6 1.33532 B7 0.98263 B8 1.19986 B9 1.08982 B10 1.0955 A1 125.50359 A2 122.29081 A3 107.82471 A4 118.00634 A5 117.66763 A6 109.61364 A7 119.87253 A8 109.96923 A9 107.30695 D1 -178.95647 D2 0.47524 D3 15.31662 D4 -14.02928 D5 4.56693 D6 167.52269 D7 140.19059 D8 -105.41393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 estimate D2E/DX2 ! ! R2 R(1,6) 1.5345 estimate D2E/DX2 ! ! R3 R(1,10) 1.0898 estimate D2E/DX2 ! ! R4 R(1,11) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.2135 estimate D2E/DX2 ! ! R6 R(2,4) 1.339 estimate D2E/DX2 ! ! R7 R(4,5) 0.9717 estimate D2E/DX2 ! ! R8 R(6,7) 1.3353 estimate D2E/DX2 ! ! R9 R(6,9) 1.1999 estimate D2E/DX2 ! ! R10 R(7,8) 0.9826 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0063 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.9692 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.307 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.3065 estimate D2E/DX2 ! ! A5 A(6,1,11) 106.9203 estimate D2E/DX2 ! ! A6 A(10,1,11) 105.6063 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5036 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.1985 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.2908 estimate D2E/DX2 ! ! A10 A(2,4,5) 107.8247 estimate D2E/DX2 ! ! A11 A(1,6,7) 117.6676 estimate D2E/DX2 ! ! A12 A(1,6,9) 119.8725 estimate D2E/DX2 ! ! A13 A(7,6,9) 122.4407 estimate D2E/DX2 ! ! A14 A(6,7,8) 109.6136 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 15.3166 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -165.6361 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 140.1906 estimate D2E/DX2 ! ! D4 D(10,1,2,4) -40.7622 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -105.4139 estimate D2E/DX2 ! ! D6 D(11,1,2,4) 73.6333 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -14.0293 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 167.5227 estimate D2E/DX2 ! ! D9 D(10,1,6,7) -139.7188 estimate D2E/DX2 ! ! D10 D(10,1,6,9) 41.8332 estimate D2E/DX2 ! ! D11 D(11,1,6,7) 106.9007 estimate D2E/DX2 ! ! D12 D(11,1,6,9) -71.5473 estimate D2E/DX2 ! ! D13 D(1,2,4,5) -178.6072 estimate D2E/DX2 ! ! D14 D(3,2,4,5) 0.4752 estimate D2E/DX2 ! ! D15 D(1,6,7,8) 4.5669 estimate D2E/DX2 ! ! D16 D(9,6,7,8) -177.0277 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= 50 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 1.505998 3 8 0 0.987882 0.000000 2.210740 4 8 0 -1.239567 0.020614 2.011889 5 1 0 -1.165205 0.041864 2.980468 6 6 0 1.306701 -0.357881 -0.720565 7 8 0 2.430053 -0.368295 0.001281 8 1 0 2.216572 -0.202852 0.946061 9 8 0 1.296137 -0.588055 -1.898089 10 1 0 -0.786840 -0.655789 -0.372190 11 1 0 -0.277991 1.008283 -0.325902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505998 0.000000 3 O 2.421422 1.213496 0.000000 4 O 2.363186 1.338984 2.236403 0.000000 5 H 3.200413 1.879765 2.286922 0.971661 0.000000 6 C 1.534523 2.606363 2.970232 3.754071 4.468530 7 O 2.457804 2.881835 2.664059 4.202370 4.687181 8 H 2.418548 2.295184 1.774893 3.623649 3.954126 9 O 2.372451 3.689659 4.162128 4.699809 5.500483 10 H 1.089817 2.139338 3.201753 2.519189 3.445314 11 H 1.095503 2.109448 3.008924 2.713924 3.557133 6 7 8 9 10 6 C 0.000000 7 O 1.335324 0.000000 8 H 1.905135 0.982626 0.000000 9 O 1.199856 2.222986 3.014095 0.000000 10 H 2.143136 3.251236 3.311106 2.582973 0.000000 11 H 2.129181 3.055408 3.050833 2.738238 1.740749 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023634 -0.822105 0.176146 2 6 0 1.222416 0.008814 0.018151 3 8 0 1.265374 1.221549 0.017338 4 8 0 2.321385 -0.745954 -0.106230 5 1 0 3.084847 -0.149614 -0.181266 6 6 0 -1.380212 -0.128482 -0.006457 7 8 0 -1.398510 1.206713 -0.009365 8 1 0 -0.478851 1.549299 0.039790 9 8 0 -2.378249 -0.786086 -0.111974 10 1 0 0.014476 -1.681142 -0.493410 11 1 0 -0.011888 -1.237678 1.189698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0507895 1.7634620 1.3839132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8466455543 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.023634 -0.822105 0.176146 2 C 2 1.9255 1.100 1.222416 0.008814 0.018151 3 O 3 1.7500 1.100 1.265374 1.221549 0.017338 4 O 4 1.7500 1.100 2.321385 -0.745954 -0.106230 5 H 5 1.4430 1.100 3.084847 -0.149614 -0.181266 6 C 6 1.9255 1.100 -1.380212 -0.128482 -0.006457 7 O 7 1.7500 1.100 -1.398510 1.206713 -0.009365 8 H 8 1.4430 1.100 -0.478851 1.549299 0.039790 9 O 9 1.7500 1.100 -2.378249 -0.786086 -0.111974 10 H 10 1.4430 1.100 0.014476 -1.681142 -0.493410 11 H 11 1.4430 1.100 -0.011888 -1.237678 1.189698 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.26D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 3676347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 445 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 981 836. Error on total polarization charges = 0.00974 SCF Done: E(RB3LYP) = -417.815637206 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20056 -19.17973 -19.15585 -19.12969 -10.34641 Alpha occ. eigenvalues -- -10.32921 -10.21993 -1.14895 -1.12396 -1.06143 Alpha occ. eigenvalues -- -1.04377 -0.80613 -0.66501 -0.63435 -0.54408 Alpha occ. eigenvalues -- -0.53480 -0.52465 -0.51093 -0.47551 -0.46700 Alpha occ. eigenvalues -- -0.43608 -0.41206 -0.39736 -0.36283 -0.34096 Alpha occ. eigenvalues -- -0.32835 -0.30531 Alpha virt. eigenvalues -- -0.03418 -0.01622 -0.00514 0.01981 0.03680 Alpha virt. eigenvalues -- 0.04791 0.05332 0.06613 0.08050 0.08395 Alpha virt. eigenvalues -- 0.08669 0.10898 0.11259 0.12806 0.15398 Alpha virt. eigenvalues -- 0.16277 0.18045 0.18110 0.18484 0.20769 Alpha virt. eigenvalues -- 0.21218 0.21868 0.23041 0.23518 0.24087 Alpha virt. eigenvalues -- 0.25051 0.26627 0.26707 0.27692 0.28781 Alpha virt. eigenvalues -- 0.29321 0.30077 0.31283 0.32523 0.34638 Alpha virt. eigenvalues -- 0.35646 0.36637 0.37690 0.41689 0.44533 Alpha virt. eigenvalues -- 0.48204 0.50050 0.52337 0.52696 0.53925 Alpha virt. eigenvalues -- 0.55076 0.59664 0.62863 0.63107 0.64617 Alpha virt. eigenvalues -- 0.65240 0.68729 0.69130 0.73024 0.74637 Alpha virt. eigenvalues -- 0.76555 0.80872 0.85715 0.86720 0.91158 Alpha virt. eigenvalues -- 0.92148 0.98506 0.99821 1.00953 1.01694 Alpha virt. eigenvalues -- 1.02753 1.03440 1.06050 1.07439 1.09759 Alpha virt. eigenvalues -- 1.10837 1.12923 1.14935 1.16441 1.16947 Alpha virt. eigenvalues -- 1.19665 1.21713 1.25112 1.28385 1.29564 Alpha virt. eigenvalues -- 1.31044 1.36837 1.37565 1.47113 1.48589 Alpha virt. eigenvalues -- 1.52160 1.52532 1.52813 1.57448 1.59113 Alpha virt. eigenvalues -- 1.60723 1.66705 1.71541 1.72021 1.79230 Alpha virt. eigenvalues -- 1.84031 1.85651 1.88827 1.89795 1.95166 Alpha virt. eigenvalues -- 1.97967 2.02721 2.07978 2.13516 2.16548 Alpha virt. eigenvalues -- 2.17057 2.26661 2.28114 2.32744 2.33632 Alpha virt. eigenvalues -- 2.38634 2.40138 2.45697 2.52145 2.55424 Alpha virt. eigenvalues -- 2.58529 2.64322 2.66155 2.71780 2.72943 Alpha virt. eigenvalues -- 2.81467 2.82932 2.90323 2.93356 2.97805 Alpha virt. eigenvalues -- 3.09681 3.20253 3.20926 3.28365 3.32848 Alpha virt. eigenvalues -- 3.33790 3.35478 3.38149 3.40839 3.46550 Alpha virt. eigenvalues -- 3.50625 3.55977 3.57631 3.60768 3.62690 Alpha virt. eigenvalues -- 3.67001 3.74725 3.85097 3.90104 4.17940 Alpha virt. eigenvalues -- 4.27150 4.40672 4.93936 4.95641 5.01752 Alpha virt. eigenvalues -- 5.03911 5.19368 5.22275 5.38648 5.47206 Alpha virt. eigenvalues -- 5.74577 5.78587 6.07278 6.12244 6.71966 Alpha virt. eigenvalues -- 6.75711 6.77632 6.80260 6.84477 6.91827 Alpha virt. eigenvalues -- 6.93989 6.96764 6.98027 7.00905 7.05189 Alpha virt. eigenvalues -- 7.07249 7.08606 7.13824 7.19820 7.20383 Alpha virt. eigenvalues -- 7.26260 7.30634 7.36247 7.39260 23.92032 Alpha virt. eigenvalues -- 24.00364 24.10346 49.89449 49.90343 49.97980 Alpha virt. eigenvalues -- 50.00918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.404299 -0.024691 -0.023455 -0.093906 -0.001188 0.082073 2 C -0.024691 4.813043 0.405953 0.342681 -0.014159 0.098022 3 O -0.023455 0.405953 8.218064 -0.081850 0.020341 -0.028450 4 O -0.093906 0.342681 -0.081850 7.939762 0.279684 0.008226 5 H -0.001188 -0.014159 0.020341 0.279684 0.378700 0.000380 6 C 0.082073 0.098022 -0.028450 0.008226 0.000380 4.810335 7 O -0.058950 0.001268 -0.027186 -0.002048 0.000174 0.293320 8 H 0.041973 -0.032891 0.049824 0.001937 -0.000051 -0.022202 9 O -0.078311 0.016889 0.001755 -0.000912 0.000061 0.383373 10 H 0.443246 -0.036678 0.000834 0.000847 0.000158 -0.054270 11 H 0.409550 -0.041110 -0.002909 0.004276 -0.000500 -0.024543 7 8 9 10 11 1 C -0.058950 0.041973 -0.078311 0.443246 0.409550 2 C 0.001268 -0.032891 0.016889 -0.036678 -0.041110 3 O -0.027186 0.049824 0.001755 0.000834 -0.002909 4 O -0.002048 0.001937 -0.000912 0.000847 0.004276 5 H 0.000174 -0.000051 0.000061 0.000158 -0.000500 6 C 0.293320 -0.022202 0.383373 -0.054270 -0.024543 7 O 7.995809 0.284571 -0.044849 0.003724 -0.001235 8 H 0.284571 0.319608 0.001935 -0.000219 0.000046 9 O -0.044849 0.001935 8.229529 0.000302 0.002730 10 H 0.003724 -0.000219 0.000302 0.491322 -0.025369 11 H -0.001235 0.000046 0.002730 -0.025369 0.483091 Mulliken charges: 1 1 C -0.100640 2 C 0.471673 3 O -0.532920 4 O -0.398696 5 H 0.336399 6 C 0.453736 7 O -0.444597 8 H 0.355468 9 O -0.512501 10 H 0.176104 11 H 0.195974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.271438 2 C 0.471673 3 O -0.532920 4 O -0.062296 6 C 0.453736 7 O -0.089129 9 O -0.512501 Electronic spatial extent (au): = 784.2828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0967 Y= -0.9111 Z= 0.5854 Tot= 6.1922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4695 YY= -43.6029 ZZ= -38.0234 XY= -1.9298 XZ= -1.3840 YZ= -0.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7709 YY= -0.9043 ZZ= 4.6752 XY= -1.9298 XZ= -1.3840 YZ= -0.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.6735 YYY= 1.2807 ZZZ= 0.9497 XYY= 0.8291 XXY= 8.5071 XXZ= -0.5903 XZZ= 1.4867 YZZ= -0.7976 YYZ= 0.4000 XYZ= 0.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -621.8246 YYYY= -221.6005 ZZZZ= -41.3811 XXXY= -11.6477 XXXZ= -14.5277 YYYX= -6.2397 YYYZ= 1.3417 ZZZX= -0.7474 ZZZY= -1.4846 XXYY= -181.3706 XXZZ= -117.4858 YYZZ= -43.1502 XXYZ= -1.3574 YYXZ= -0.6030 ZZXY= 0.1108 N-N= 3.018466455543D+02 E-N=-1.585672357866D+03 KE= 4.163812512341D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001660622 -0.000632531 -0.001466590 2 6 -0.007665075 -0.000028765 0.000853143 3 8 0.005239904 -0.000331638 -0.000194692 4 8 0.005260784 -0.000131880 -0.003566018 5 1 -0.001225272 0.000163322 0.001459100 6 6 -0.006910507 0.004167279 0.014862219 7 8 0.000755293 -0.001467687 -0.006033183 8 1 -0.002029296 0.000790498 0.003102479 9 8 0.004251031 -0.002440498 -0.009501742 10 1 0.000307171 -0.000193756 0.000329511 11 1 0.000355346 0.000105656 0.000155773 ------------------------------------------------------------------- Cartesian Forces: Max 0.014862219 RMS 0.004230744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009750896 RMS 0.002826517 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00687 0.00894 0.01115 0.02499 Eigenvalues --- 0.02547 0.04151 0.06220 0.10783 0.13767 Eigenvalues --- 0.16000 0.16000 0.22045 0.24995 0.24998 Eigenvalues --- 0.25000 0.25000 0.29010 0.31756 0.34184 Eigenvalues --- 0.34834 0.50878 0.53039 0.57433 0.58266 Eigenvalues --- 0.98324 1.04895 RFO step: Lambda=-9.54703428D-04 EMin= 3.09275479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03944540 RMS(Int)= 0.00052264 Iteration 2 RMS(Cart)= 0.00064720 RMS(Int)= 0.00004938 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84592 -0.00146 0.00000 -0.00459 -0.00459 2.84133 R2 2.89983 -0.00473 0.00000 -0.01626 -0.01626 2.88357 R3 2.05946 -0.00022 0.00000 -0.00063 -0.00063 2.05883 R4 2.07020 -0.00004 0.00000 -0.00011 -0.00011 2.07009 R5 2.29317 0.00415 0.00000 0.00421 0.00421 2.29739 R6 2.53031 -0.00452 0.00000 -0.00786 -0.00786 2.52246 R7 1.83617 0.00136 0.00000 0.00255 0.00255 1.83873 R8 2.52340 -0.00264 0.00000 -0.00452 -0.00452 2.51887 R9 2.26740 0.00975 0.00000 0.00929 0.00929 2.27669 R10 1.85689 0.00357 0.00000 0.00700 0.00700 1.86389 A1 2.05960 -0.00575 0.00000 -0.02852 -0.02857 2.03103 A2 1.91933 0.00173 0.00000 0.00816 0.00818 1.92751 A3 1.87286 0.00142 0.00000 0.00286 0.00274 1.87560 A4 1.89030 0.00195 0.00000 0.00948 0.00949 1.89980 A5 1.86611 0.00138 0.00000 0.00252 0.00240 1.86851 A6 1.84318 -0.00026 0.00000 0.00904 0.00897 1.85215 A7 2.19045 -0.00368 0.00000 -0.01466 -0.01466 2.17579 A8 1.95823 0.00004 0.00000 0.00017 0.00017 1.95840 A9 2.13438 0.00365 0.00000 0.01455 0.01455 2.14892 A10 1.88190 0.00247 0.00000 0.01535 0.01535 1.89725 A11 2.05369 -0.00176 0.00000 -0.00691 -0.00694 2.04674 A12 2.09217 0.00585 0.00000 0.02344 0.02341 2.11558 A13 2.13699 -0.00409 0.00000 -0.01617 -0.01620 2.12079 A14 1.91312 -0.00242 0.00000 -0.01506 -0.01506 1.89805 D1 0.26733 -0.00034 0.00000 -0.02175 -0.02171 0.24562 D2 -2.89090 -0.00026 0.00000 -0.01709 -0.01707 -2.90797 D3 2.44679 -0.00074 0.00000 -0.02436 -0.02437 2.42242 D4 -0.71143 -0.00067 0.00000 -0.01970 -0.01973 -0.73117 D5 -1.83982 0.00060 0.00000 -0.00802 -0.00802 -1.84784 D6 1.28514 0.00067 0.00000 -0.00336 -0.00338 1.28176 D7 -0.24486 0.00034 0.00000 0.04199 0.04200 -0.20286 D8 2.92382 0.00023 0.00000 0.02738 0.02730 2.95113 D9 -2.43855 0.00075 0.00000 0.04476 0.04483 -2.39372 D10 0.73013 0.00065 0.00000 0.03016 0.03014 0.76026 D11 1.86577 -0.00055 0.00000 0.02858 0.02863 1.89440 D12 -1.24874 -0.00066 0.00000 0.01397 0.01394 -1.23480 D13 -3.11728 0.00010 0.00000 0.00165 0.00162 -3.11567 D14 0.00829 0.00009 0.00000 0.00582 0.00586 0.01415 D15 0.07971 -0.00023 0.00000 -0.01139 -0.01125 0.06846 D16 -3.08972 0.00004 0.00000 0.00428 0.00415 -3.08557 Item Value Threshold Converged? Maximum Force 0.009751 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.128212 0.001800 NO RMS Displacement 0.039489 0.001200 NO Predicted change in Energy=-4.828188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013445 -0.002697 -0.012063 2 6 0 0.013236 0.001554 1.491262 3 8 0 1.025273 -0.002162 2.164876 4 8 0 -1.213228 0.024804 2.017577 5 1 0 -1.136248 0.050388 2.987201 6 6 0 1.298540 -0.344552 -0.712244 7 8 0 2.400607 -0.375396 0.036888 8 1 0 2.148725 -0.220993 0.977929 9 8 0 1.335591 -0.564193 -1.896244 10 1 0 -0.791919 -0.671939 -0.376856 11 1 0 -0.299390 1.003077 -0.338634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503568 0.000000 3 O 2.412053 1.215726 0.000000 4 O 2.357896 1.334827 2.243505 0.000000 5 H 3.202981 1.887202 2.313256 0.973012 0.000000 6 C 1.525917 2.574341 2.910279 3.727911 4.446353 7 O 2.443144 2.820787 2.561090 4.140422 4.625471 8 H 2.388037 2.207567 1.648901 3.527608 3.860294 9 O 2.384390 3.680202 4.111554 4.707589 5.507789 10 H 1.089486 2.142832 3.195495 2.529083 3.457918 11 H 1.095442 2.109336 3.005461 2.709953 3.559371 6 7 8 9 10 6 C 0.000000 7 O 1.332930 0.000000 8 H 1.895987 0.986328 0.000000 9 O 1.204771 2.215154 3.006634 0.000000 10 H 2.142355 3.232854 3.268973 2.616572 0.000000 11 H 2.123456 3.054699 3.037260 2.748754 1.746346 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022463 -0.847571 0.161754 2 6 0 1.209218 0.003022 0.019741 3 8 0 1.215093 1.218680 0.031147 4 8 0 2.317028 -0.730599 -0.108008 5 1 0 3.081750 -0.132402 -0.172130 6 6 0 -1.361364 -0.134266 -0.002450 7 8 0 -1.345442 1.198477 -0.018148 8 1 0 -0.408757 1.504856 0.021812 9 8 0 -2.390502 -0.752928 -0.100452 10 1 0 0.014892 -1.689445 -0.528777 11 1 0 -0.009649 -1.279160 1.168511 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1377032 1.7941377 1.4066186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.4771673087 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022463 -0.847571 0.161754 2 C 2 1.9255 1.100 1.209218 0.003022 0.019741 3 O 3 1.7500 1.100 1.215093 1.218680 0.031147 4 O 4 1.7500 1.100 2.317028 -0.730599 -0.108008 5 H 5 1.4430 1.100 3.081750 -0.132402 -0.172130 6 C 6 1.9255 1.100 -1.361364 -0.134266 -0.002450 7 O 7 1.7500 1.100 -1.345442 1.198477 -0.018148 8 H 8 1.4430 1.100 -0.408757 1.504856 0.021812 9 O 9 1.7500 1.100 -2.390502 -0.752928 -0.100452 10 H 10 1.4430 1.100 0.014892 -1.689445 -0.528777 11 H 11 1.4430 1.100 -0.009649 -1.279160 1.168511 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.11D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002548 -0.000020 0.001076 Ang= -0.32 deg. 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= 3743067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 937 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 989 840. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -417.815745355 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001487057 0.000537099 -0.001916058 2 6 -0.008338611 -0.000309217 0.000486236 3 8 -0.000327790 0.000319954 0.004915132 4 8 0.005440186 0.000285235 -0.000977944 5 1 -0.000526386 0.000024634 0.000291708 6 6 0.001567095 -0.000574246 0.005707349 7 8 0.001690857 -0.001282857 -0.008207034 8 1 -0.000087397 0.001327178 0.004281370 9 8 -0.000409246 -0.000173805 -0.005032323 10 1 -0.000104319 -0.000020526 0.000353542 11 1 -0.000391446 -0.000133448 0.000098023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338611 RMS 0.002936487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012730319 RMS 0.003571778 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-04 DEPred=-4.83D-04 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00676 0.00895 0.01132 0.02495 Eigenvalues --- 0.02532 0.04348 0.06513 0.10513 0.13573 Eigenvalues --- 0.14408 0.16065 0.20837 0.23675 0.24999 Eigenvalues --- 0.25000 0.28403 0.31271 0.34184 0.34831 Eigenvalues --- 0.46460 0.52900 0.54773 0.57942 0.69655 Eigenvalues --- 0.94159 1.00435 RFO step: Lambda=-5.28182444D-04 EMin= 3.28274376D-03 Quartic linear search produced a step of -0.42578. Iteration 1 RMS(Cart)= 0.03095976 RMS(Int)= 0.00033136 Iteration 2 RMS(Cart)= 0.00042150 RMS(Int)= 0.00006080 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84133 0.00463 0.00196 0.00404 0.00600 2.84733 R2 2.88357 0.00403 0.00692 -0.00726 -0.00033 2.88323 R3 2.05883 -0.00003 0.00027 -0.00064 -0.00037 2.05846 R4 2.07009 -0.00005 0.00005 -0.00019 -0.00014 2.06995 R5 2.29739 0.00244 -0.00179 0.00528 0.00349 2.30088 R6 2.52246 -0.00476 0.00334 -0.01198 -0.00864 2.51382 R7 1.83873 0.00024 -0.00109 0.00261 0.00153 1.84025 R8 2.51887 -0.00087 0.00193 -0.00502 -0.00309 2.51578 R9 2.27669 0.00496 -0.00395 0.01122 0.00726 2.28395 R10 1.86389 0.00433 -0.00298 0.01132 0.00834 1.87223 A1 2.03103 0.01273 0.01216 0.00825 0.02043 2.05146 A2 1.92751 -0.00458 -0.00348 -0.00627 -0.00975 1.91775 A3 1.87560 -0.00311 -0.00117 -0.00204 -0.00320 1.87240 A4 1.89980 -0.00382 -0.00404 -0.00093 -0.00494 1.89486 A5 1.86851 -0.00319 -0.00102 -0.00194 -0.00295 1.86556 A6 1.85215 0.00116 -0.00382 0.00271 -0.00112 1.85103 A7 2.17579 0.00583 0.00624 -0.00048 0.00574 2.18154 A8 1.95840 -0.00182 -0.00007 -0.00405 -0.00415 1.95426 A9 2.14892 -0.00401 -0.00619 0.00442 -0.00179 2.14713 A10 1.89725 0.00104 -0.00654 0.01830 0.01177 1.90902 A11 2.04674 0.00840 0.00296 0.01248 0.01530 2.06204 A12 2.11558 -0.00494 -0.00997 0.01050 0.00039 2.11597 A13 2.12079 -0.00346 0.00690 -0.02326 -0.01650 2.10430 A14 1.89805 0.00180 0.00641 -0.00792 -0.00150 1.89655 D1 0.24562 0.00041 0.00924 -0.02696 -0.01770 0.22791 D2 -2.90797 0.00005 0.00727 -0.03690 -0.02962 -2.93759 D3 2.42242 0.00137 0.01038 -0.02705 -0.01669 2.40572 D4 -0.73117 0.00101 0.00840 -0.03699 -0.02861 -0.75978 D5 -1.84784 -0.00139 0.00341 -0.02826 -0.02483 -1.87267 D6 1.28176 -0.00175 0.00144 -0.03820 -0.03675 1.24501 D7 -0.20286 -0.00123 -0.01788 0.01598 -0.00195 -0.20481 D8 2.95113 -0.00041 -0.01163 0.04210 0.03055 2.98167 D9 -2.39372 -0.00160 -0.01909 0.01890 -0.00026 -2.39398 D10 0.76026 -0.00079 -0.01283 0.04502 0.03224 0.79250 D11 1.89440 0.00055 -0.01219 0.01719 0.00494 1.89935 D12 -1.23480 0.00137 -0.00594 0.04332 0.03744 -1.19735 D13 -3.11567 0.00014 -0.00069 0.00936 0.00867 -3.10700 D14 0.01415 -0.00013 -0.00249 -0.00043 -0.00292 0.01123 D15 0.06846 -0.00024 0.00479 -0.00547 -0.00086 0.06760 D16 -3.08557 -0.00106 -0.00177 -0.03142 -0.03300 -3.11857 Item Value Threshold Converged? Maximum Force 0.012730 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.075108 0.001800 NO RMS Displacement 0.030842 0.001200 NO Predicted change in Energy=-4.035742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006996 -0.015017 -0.001275 2 6 0 0.005362 -0.007731 1.505397 3 8 0 1.008374 -0.021544 2.195514 4 8 0 -1.223119 0.045416 2.012931 5 1 0 -1.170042 0.080059 2.984685 6 6 0 1.299591 -0.346762 -0.715879 7 8 0 2.419196 -0.375752 0.003832 8 1 0 2.188471 -0.224245 0.955346 9 8 0 1.331350 -0.532563 -1.909703 10 1 0 -0.781038 -0.691210 -0.362072 11 1 0 -0.303406 0.987237 -0.329085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506741 0.000000 3 O 2.420104 1.217573 0.000000 4 O 2.353643 1.330257 2.239951 0.000000 5 H 3.205881 1.891448 2.319183 0.973819 0.000000 6 C 1.525740 2.593075 2.943940 3.736880 4.469389 7 O 2.452868 2.866484 2.630466 4.180947 4.687844 8 H 2.403949 2.261724 1.723872 3.581920 3.935788 9 O 2.387701 3.700891 4.149489 4.716612 5.530579 10 H 1.089290 2.138459 3.192443 2.525607 3.456438 11 H 1.095369 2.109650 3.018610 2.686622 3.543318 6 7 8 9 10 6 C 0.000000 7 O 1.331293 0.000000 8 H 1.896868 0.990740 0.000000 9 O 1.208613 2.206721 3.006363 0.000000 10 H 2.138420 3.236495 3.282016 2.623454 0.000000 11 H 2.121029 3.062864 3.053998 2.735064 1.745395 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018471 -0.835563 0.139835 2 6 0 1.223425 0.007831 0.010804 3 8 0 1.244848 1.225178 0.020358 4 8 0 2.321969 -0.735790 -0.088249 5 1 0 3.101985 -0.154899 -0.137887 6 6 0 -1.365587 -0.135473 -0.011934 7 8 0 -1.385276 1.195673 -0.010120 8 1 0 -0.452431 1.526507 0.033652 9 8 0 -2.394549 -0.765300 -0.084736 10 1 0 0.022488 -1.665377 -0.564638 11 1 0 -0.004191 -1.285083 1.138614 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1306600 1.7686223 1.3886883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3730771254 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.018471 -0.835563 0.139835 2 C 2 1.9255 1.100 1.223425 0.007831 0.010804 3 O 3 1.7500 1.100 1.244848 1.225178 0.020358 4 O 4 1.7500 1.100 2.321969 -0.735790 -0.088249 5 H 5 1.4430 1.100 3.101985 -0.154899 -0.137887 6 C 6 1.9255 1.100 -1.365587 -0.135473 -0.011934 7 O 7 1.7500 1.100 -1.385276 1.195673 -0.010120 8 H 8 1.4430 1.100 -0.452431 1.526507 0.033652 9 O 9 1.7500 1.100 -2.394549 -0.765300 -0.084736 10 H 10 1.4430 1.100 0.022488 -1.665377 -0.564638 11 H 11 1.4430 1.100 -0.004191 -1.285083 1.138614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.08D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000228 -0.000086 -0.001058 Ang= 0.12 deg. 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= 3743067. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 1062 117. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 955 686. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -417.816011898 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865668 -0.000834838 -0.001092104 2 6 -0.000691714 0.000891043 0.001218300 3 8 -0.000022066 -0.000470753 -0.000614719 4 8 0.000569417 -0.000177362 0.000189992 5 1 0.000502384 -0.000109095 -0.000822942 6 6 0.002960333 0.002340406 -0.002509997 7 8 -0.001391641 -0.000081800 0.003970416 8 1 0.000920870 -0.000369254 -0.000496836 9 8 -0.003019627 -0.000849796 0.000399492 10 1 -0.000416348 -0.000062086 -0.000167091 11 1 -0.000277277 -0.000276465 -0.000074511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970416 RMS 0.001316248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195620 RMS 0.001077035 Search for a local minimum. Step number 3 out of a maximum of 50 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= -2.67D-04 DEPred=-4.04D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0515D-01 Trust test= 6.60D-01 RLast= 1.02D-01 DXMaxT set to 3.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00590 0.01036 0.01210 0.02500 Eigenvalues --- 0.02568 0.04233 0.06486 0.10671 0.13666 Eigenvalues --- 0.15353 0.16536 0.23673 0.23735 0.25000 Eigenvalues --- 0.26712 0.29906 0.32075 0.34197 0.34921 Eigenvalues --- 0.43981 0.53003 0.54344 0.59175 0.73740 Eigenvalues --- 0.92268 1.00048 RFO step: Lambda=-1.81461559D-04 EMin= 2.82862313D-03 Quartic linear search produced a step of -0.25784. Iteration 1 RMS(Cart)= 0.01943631 RMS(Int)= 0.00053367 Iteration 2 RMS(Cart)= 0.00052683 RMS(Int)= 0.00019352 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84733 -0.00005 -0.00155 0.00284 0.00129 2.84862 R2 2.88323 -0.00131 0.00009 -0.00254 -0.00245 2.88078 R3 2.05846 0.00039 0.00010 0.00046 0.00055 2.05901 R4 2.06995 -0.00016 0.00004 -0.00032 -0.00029 2.06966 R5 2.30088 -0.00037 -0.00090 0.00145 0.00055 2.30143 R6 2.51382 -0.00123 0.00223 -0.00531 -0.00308 2.51074 R7 1.84025 -0.00081 -0.00039 -0.00015 -0.00054 1.83971 R8 2.51578 0.00151 0.00080 0.00000 0.00080 2.51658 R9 2.28395 -0.00035 -0.00187 0.00327 0.00140 2.28535 R10 1.87223 -0.00074 -0.00215 0.00314 0.00099 1.87322 A1 2.05146 -0.00189 -0.00527 0.00532 0.00005 2.05152 A2 1.91775 0.00055 0.00251 -0.00359 -0.00107 1.91668 A3 1.87240 0.00056 0.00083 0.00009 0.00092 1.87332 A4 1.89486 0.00069 0.00127 -0.00081 0.00046 1.89532 A5 1.86556 0.00058 0.00076 0.00029 0.00105 1.86662 A6 1.85103 -0.00038 0.00029 -0.00185 -0.00155 1.84949 A7 2.18154 -0.00091 -0.00148 0.00099 -0.00053 2.18100 A8 1.95426 0.00070 0.00107 -0.00028 0.00075 1.95500 A9 2.14713 0.00022 0.00046 -0.00039 0.00003 2.14716 A10 1.90902 -0.00098 -0.00303 0.00183 -0.00120 1.90782 A11 2.06204 -0.00190 -0.00394 0.00400 -0.00063 2.06141 A12 2.11597 -0.00225 -0.00010 -0.00433 -0.00512 2.11085 A13 2.10430 0.00420 0.00425 0.00278 0.00634 2.11064 A14 1.89655 0.00149 0.00039 0.00482 0.00520 1.90175 D1 0.22791 -0.00025 0.00456 -0.01091 -0.00635 0.22156 D2 -2.93759 0.00015 0.00764 0.00348 0.01111 -2.92648 D3 2.40572 -0.00033 0.00430 -0.01094 -0.00662 2.39910 D4 -0.75978 0.00007 0.00738 0.00345 0.01084 -0.74894 D5 -1.87267 -0.00019 0.00640 -0.01490 -0.00850 -1.88117 D6 1.24501 0.00021 0.00948 -0.00051 0.00897 1.25398 D7 -0.20481 0.00060 0.00050 0.00582 0.00627 -0.19854 D8 2.98167 -0.00063 -0.00788 -0.05659 -0.06441 2.91726 D9 -2.39398 0.00072 0.00007 0.00729 0.00730 -2.38668 D10 0.79250 -0.00051 -0.00831 -0.05512 -0.06338 0.72912 D11 1.89935 0.00055 -0.00127 0.00967 0.00834 1.90769 D12 -1.19735 -0.00069 -0.00965 -0.05274 -0.06234 -1.25969 D13 -3.10700 -0.00025 -0.00223 -0.00763 -0.00987 -3.11687 D14 0.01123 0.00012 0.00075 0.00645 0.00720 0.01843 D15 0.06760 -0.00035 0.00022 -0.03373 -0.03365 0.03395 D16 -3.11857 0.00070 0.00851 0.02806 0.03672 -3.08186 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.085567 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-1.131043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004543 -0.002184 -0.003153 2 6 0 0.005375 -0.002536 1.504237 3 8 0 1.007673 -0.029144 2.195531 4 8 0 -1.222415 0.037919 2.010337 5 1 0 -1.169480 0.058886 2.982204 6 6 0 1.301081 -0.333885 -0.716764 7 8 0 2.418265 -0.376804 0.006785 8 1 0 2.193783 -0.203138 0.956550 9 8 0 1.317800 -0.577843 -1.901139 10 1 0 -0.780299 -0.674910 -0.367613 11 1 0 -0.299497 1.001530 -0.327285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507423 0.000000 3 O 2.420645 1.217865 0.000000 4 O 2.353500 1.328624 2.238769 0.000000 5 H 3.205178 1.889032 2.316592 0.973533 0.000000 6 C 1.524441 2.592584 2.942859 3.734080 4.465457 7 O 2.451619 2.864346 2.627023 4.176215 4.681331 8 H 2.407083 2.264802 1.724008 3.583153 3.934903 9 O 2.383763 3.694594 4.144871 4.704413 5.517157 10 H 1.089582 2.138502 3.191170 2.521554 3.451259 11 H 1.095217 2.110822 3.022513 2.691617 3.549389 6 7 8 9 10 6 C 0.000000 7 O 1.331716 0.000000 8 H 1.901050 0.991265 0.000000 9 O 1.209355 2.211699 3.012330 0.000000 10 H 2.137837 3.234169 3.289550 2.600605 0.000000 11 H 2.120584 3.065557 3.052196 2.754467 1.744491 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020571 -0.833467 0.161643 2 6 0 1.222322 0.007066 0.016570 3 8 0 1.244314 1.224705 0.008285 4 8 0 2.316808 -0.737677 -0.096130 5 1 0 3.095436 -0.157330 -0.164705 6 6 0 -1.366453 -0.133345 0.012138 7 8 0 -1.382537 1.198153 -0.005712 8 1 0 -0.451350 1.532389 0.055794 9 8 0 -2.387466 -0.769078 -0.114014 10 1 0 0.015461 -1.669642 -0.535996 11 1 0 -0.000284 -1.275761 1.163374 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1010838 1.7741250 1.3922740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4511575664 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.020571 -0.833467 0.161643 2 C 2 1.9255 1.100 1.222322 0.007066 0.016570 3 O 3 1.7500 1.100 1.244314 1.224705 0.008285 4 O 4 1.7500 1.100 2.316808 -0.737677 -0.096130 5 H 5 1.4430 1.100 3.095436 -0.157330 -0.164705 6 C 6 1.9255 1.100 -1.366453 -0.133345 0.012138 7 O 7 1.7500 1.100 -1.382537 1.198153 -0.005712 8 H 8 1.4430 1.100 -0.451350 1.532389 0.055794 9 O 9 1.7500 1.100 -2.387466 -0.769078 -0.114014 10 H 10 1.4430 1.100 0.015461 -1.669642 -0.535996 11 H 11 1.4430 1.100 -0.000284 -1.275761 1.163374 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.10D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000433 -0.000036 0.000150 Ang= 0.05 deg. 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= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 844 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 433 10. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -417.815937430 A.U. after 10 cycles NFock= 10 Conv=0.44D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600886 0.002560190 -0.000767530 2 6 0.000692625 -0.001191942 0.000408235 3 8 -0.000129691 0.000714221 -0.000571644 4 8 -0.000382768 0.000454839 0.000421620 5 1 0.000349896 -0.000069862 -0.000501344 6 6 0.000588901 -0.007607900 -0.000753217 7 8 -0.000528616 0.002795189 0.002050902 8 1 0.000189384 -0.000727542 -0.001191208 9 8 -0.000826526 0.003085598 0.000995774 10 1 0.000142518 -0.000068010 -0.000191523 11 1 -0.000696609 0.000055219 0.000099935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607900 RMS 0.001707098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098320 RMS 0.000890677 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 DE= 7.45D-05 DEPred=-1.13D-04 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.24D-01 DXMaxT set to 1.53D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00620 0.01106 0.02481 0.02513 Eigenvalues --- 0.04156 0.04534 0.06466 0.10686 0.13762 Eigenvalues --- 0.14983 0.16059 0.21348 0.23695 0.24429 Eigenvalues --- 0.25005 0.27503 0.30974 0.34199 0.34834 Eigenvalues --- 0.44316 0.52918 0.53504 0.58136 0.68736 Eigenvalues --- 0.92648 1.00189 RFO step: Lambda=-1.46445821D-04 EMin= 2.95667748D-03 Quartic linear search produced a step of -0.61939. Iteration 1 RMS(Cart)= 0.01679349 RMS(Int)= 0.00029313 Iteration 2 RMS(Cart)= 0.00028087 RMS(Int)= 0.00009750 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84862 -0.00026 -0.00080 0.00051 -0.00029 2.84833 R2 2.88078 -0.00047 0.00152 -0.00133 0.00019 2.88097 R3 2.05901 0.00000 -0.00034 0.00091 0.00057 2.05958 R4 2.06966 0.00021 0.00018 -0.00009 0.00009 2.06975 R5 2.30143 -0.00045 -0.00034 -0.00099 -0.00133 2.30010 R6 2.51074 0.00003 0.00191 -0.00060 0.00131 2.51205 R7 1.83971 -0.00049 0.00033 -0.00183 -0.00149 1.83822 R8 2.51658 0.00013 -0.00049 0.00259 0.00210 2.51868 R9 2.28535 -0.00161 -0.00087 -0.00203 -0.00290 2.28245 R10 1.87322 -0.00130 -0.00061 -0.00287 -0.00349 1.86973 A1 2.05152 -0.00178 -0.00003 -0.00406 -0.00409 2.04743 A2 1.91668 0.00099 0.00066 0.00170 0.00236 1.91904 A3 1.87332 -0.00002 -0.00057 0.00111 0.00054 1.87386 A4 1.89532 0.00012 -0.00029 0.00002 -0.00026 1.89505 A5 1.86662 0.00114 -0.00065 0.00464 0.00399 1.87060 A6 1.84949 -0.00033 0.00096 -0.00338 -0.00242 1.84706 A7 2.18100 -0.00070 0.00033 -0.00117 -0.00082 2.18018 A8 1.95500 0.00054 -0.00046 0.00272 0.00228 1.95728 A9 2.14716 0.00016 -0.00002 -0.00151 -0.00150 2.14566 A10 1.90782 -0.00067 0.00074 -0.00836 -0.00762 1.90020 A11 2.06141 -0.00144 0.00039 -0.00618 -0.00573 2.05567 A12 2.11085 -0.00060 0.00317 -0.01138 -0.00815 2.10270 A13 2.11064 0.00210 -0.00393 0.01775 0.01387 2.12450 A14 1.90175 -0.00008 -0.00322 0.00916 0.00594 1.90769 D1 0.22156 0.00057 0.00393 0.00813 0.01206 0.23362 D2 -2.92648 0.00003 -0.00688 0.01386 0.00698 -2.91950 D3 2.39910 0.00018 0.00410 0.00641 0.01051 2.40961 D4 -0.74894 -0.00036 -0.00671 0.01214 0.00543 -0.74351 D5 -1.88117 0.00028 0.00526 0.00389 0.00915 -1.87202 D6 1.25398 -0.00026 -0.00555 0.00962 0.00407 1.25805 D7 -0.19854 -0.00073 -0.00389 0.00050 -0.00326 -0.20179 D8 2.91726 0.00163 0.03990 0.00919 0.04896 2.96622 D9 -2.38668 -0.00080 -0.00452 0.00133 -0.00307 -2.38975 D10 0.72912 0.00156 0.03926 0.01001 0.04915 0.77827 D11 1.90769 -0.00104 -0.00517 0.00291 -0.00214 1.90555 D12 -1.25969 0.00132 0.03861 0.01159 0.05008 -1.20962 D13 -3.11687 0.00022 0.00611 -0.00632 -0.00021 -3.11708 D14 0.01843 -0.00031 -0.00446 -0.00072 -0.00518 0.01325 D15 0.03395 0.00161 0.02084 0.01680 0.03802 0.07197 D16 -3.08186 -0.00071 -0.02274 0.00857 -0.01454 -3.09640 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.060824 0.001800 NO RMS Displacement 0.016886 0.001200 NO Predicted change in Energy=-1.179244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006052 -0.007634 -0.006320 2 6 0 0.006553 0.001265 1.500871 3 8 0 1.010311 -0.009049 2.189234 4 8 0 -1.220066 0.036216 2.012020 5 1 0 -1.155987 0.063062 2.982278 6 6 0 1.301225 -0.344380 -0.714742 7 8 0 2.414310 -0.376577 0.017673 8 1 0 2.184464 -0.229012 0.968644 9 8 0 1.318451 -0.545656 -1.905550 10 1 0 -0.780966 -0.683424 -0.367790 11 1 0 -0.304502 0.993079 -0.336628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507270 0.000000 3 O 2.419391 1.217161 0.000000 4 O 2.355727 1.329319 2.237864 0.000000 5 H 3.202978 1.884113 2.308022 0.972743 0.000000 6 C 1.524543 2.589322 2.937712 3.733228 4.457786 7 O 2.448438 2.853058 2.611890 4.166114 4.661458 8 H 2.407888 2.253795 1.707881 3.570687 3.911348 9 O 2.377151 3.691057 4.141274 4.704253 5.512190 10 H 1.089882 2.140299 3.194030 2.524715 3.452657 11 H 1.095264 2.111126 3.018771 2.696293 3.550366 6 7 8 9 10 6 C 0.000000 7 O 1.332827 0.000000 8 H 1.904524 0.989420 0.000000 9 O 1.207821 2.219973 3.018482 0.000000 10 H 2.137954 3.233037 3.284254 2.606000 0.000000 11 H 2.123706 3.064870 3.064669 2.731885 1.743173 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025283 -0.836300 0.150972 2 6 0 1.218911 0.004003 0.017795 3 8 0 1.241878 1.220919 0.026037 4 8 0 2.315171 -0.738820 -0.098471 5 1 0 3.088291 -0.151538 -0.158584 6 6 0 -1.366851 -0.129495 -0.006676 7 8 0 -1.369627 1.203302 -0.015194 8 1 0 -0.437327 1.532548 0.021732 9 8 0 -2.388991 -0.767307 -0.091871 10 1 0 0.012334 -1.670184 -0.549789 11 1 0 -0.011407 -1.284826 1.150090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1019382 1.7799072 1.3950010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6797010646 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.025283 -0.836300 0.150972 2 C 2 1.9255 1.100 1.218911 0.004003 0.017795 3 O 3 1.7500 1.100 1.241878 1.220919 0.026037 4 O 4 1.7500 1.100 2.315171 -0.738820 -0.098471 5 H 5 1.4430 1.100 3.088291 -0.151538 -0.158584 6 C 6 1.9255 1.100 -1.366851 -0.129495 -0.006676 7 O 7 1.7500 1.100 -1.369627 1.203302 -0.015194 8 H 8 1.4430 1.100 -0.437327 1.532548 0.021732 9 O 9 1.7500 1.100 -2.388991 -0.767307 -0.091871 10 H 10 1.4430 1.100 0.012334 -1.670184 -0.549789 11 H 11 1.4430 1.100 -0.011407 -1.284826 1.150090 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.12D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000076 0.000050 0.001125 Ang= 0.13 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000341 0.000089 0.000976 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3722988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1073 139. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 983 838. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -417.816065182 A.U. after 9 cycles NFock= 9 Conv=0.53D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060429 0.000009321 0.000376725 2 6 -0.001340904 -0.000587758 -0.000684019 3 8 0.000520343 -0.000021831 0.000811546 4 8 0.000591666 0.000305803 -0.000106985 5 1 -0.000304678 0.000048904 0.000454925 6 6 -0.000401691 0.001150660 0.001679817 7 8 0.000388042 -0.001053703 -0.002894705 8 1 -0.000927554 0.000615270 0.000086189 9 8 0.001467048 -0.000374892 0.000097086 10 1 0.000002115 -0.000048443 0.000217049 11 1 0.000066042 -0.000043331 -0.000037628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894705 RMS 0.000816442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337361 RMS 0.000733754 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-04 DEPred=-1.18D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 2.5660D-01 2.9897D-01 Trust test= 1.08D+00 RLast= 9.97D-02 DXMaxT set to 2.57D-01 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00315 0.00628 0.01148 0.02493 0.02628 Eigenvalues --- 0.04145 0.04677 0.06392 0.10546 0.14138 Eigenvalues --- 0.15488 0.17425 0.23690 0.23943 0.24153 Eigenvalues --- 0.26617 0.28409 0.30778 0.34197 0.34804 Eigenvalues --- 0.43076 0.52057 0.53043 0.62511 0.74956 Eigenvalues --- 0.93149 1.01993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.32210418D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78890 0.21110 Iteration 1 RMS(Cart)= 0.01030780 RMS(Int)= 0.00006832 Iteration 2 RMS(Cart)= 0.00009372 RMS(Int)= 0.00002649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84833 0.00045 0.00006 0.00077 0.00083 2.84916 R2 2.88097 0.00086 -0.00004 -0.00033 -0.00037 2.88060 R3 2.05958 -0.00005 -0.00012 0.00006 -0.00006 2.05952 R4 2.06975 -0.00005 -0.00002 -0.00007 -0.00009 2.06966 R5 2.30010 0.00088 0.00028 0.00079 0.00107 2.30117 R6 2.51205 -0.00011 -0.00028 -0.00144 -0.00172 2.51033 R7 1.83822 0.00043 0.00032 0.00027 0.00058 1.83880 R8 2.51868 -0.00197 -0.00044 -0.00173 -0.00217 2.51651 R9 2.28245 -0.00002 0.00061 0.00070 0.00131 2.28376 R10 1.86973 0.00040 0.00074 0.00074 0.00148 1.87121 A1 2.04743 0.00134 0.00086 0.00058 0.00144 2.04887 A2 1.91904 -0.00072 -0.00050 -0.00151 -0.00201 1.91703 A3 1.87386 -0.00014 -0.00011 0.00045 0.00033 1.87420 A4 1.89505 -0.00018 0.00006 0.00030 0.00036 1.89541 A5 1.87060 -0.00056 -0.00084 0.00026 -0.00059 1.87002 A6 1.84706 0.00018 0.00051 -0.00008 0.00043 1.84750 A7 2.18018 0.00046 0.00017 -0.00045 -0.00029 2.17989 A8 1.95728 -0.00004 -0.00048 0.00036 -0.00013 1.95715 A9 2.14566 -0.00042 0.00032 -0.00002 0.00029 2.14594 A10 1.90020 0.00064 0.00161 0.00210 0.00371 1.90391 A11 2.05567 0.00119 0.00121 0.00100 0.00230 2.05797 A12 2.10270 0.00115 0.00172 0.00176 0.00356 2.10626 A13 2.12450 -0.00234 -0.00293 -0.00295 -0.00579 2.11871 A14 1.90769 -0.00173 -0.00125 -0.00498 -0.00624 1.90145 D1 0.23362 -0.00008 -0.00255 -0.00841 -0.01096 0.22267 D2 -2.91950 -0.00028 -0.00147 -0.01892 -0.02039 -2.93989 D3 2.40961 0.00010 -0.00222 -0.00886 -0.01108 2.39853 D4 -0.74351 -0.00010 -0.00115 -0.01938 -0.02052 -0.76403 D5 -1.87202 -0.00014 -0.00193 -0.00949 -0.01142 -1.88344 D6 1.25805 -0.00033 -0.00086 -0.02000 -0.02085 1.23719 D7 -0.20179 -0.00020 0.00069 -0.00469 -0.00402 -0.20582 D8 2.96622 -0.00034 -0.01034 0.00325 -0.00707 2.95915 D9 -2.38975 -0.00009 0.00065 -0.00334 -0.00270 -2.39245 D10 0.77827 -0.00023 -0.01037 0.00461 -0.00575 0.77252 D11 1.90555 0.00007 0.00045 -0.00352 -0.00309 1.90247 D12 -1.20962 -0.00007 -0.01057 0.00443 -0.00613 -1.21575 D13 -3.11708 0.00011 0.00004 0.00532 0.00536 -3.11172 D14 0.01325 -0.00007 0.00109 -0.00496 -0.00387 0.00938 D15 0.07197 -0.00054 -0.00803 -0.00260 -0.01067 0.06130 D16 -3.09640 -0.00033 0.00307 -0.01057 -0.00745 -3.10385 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.041309 0.001800 NO RMS Displacement 0.010303 0.001200 NO Predicted change in Energy=-3.668768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005601 -0.010977 -0.004900 2 6 0 0.005367 -0.008351 1.502766 3 8 0 1.008864 -0.030909 2.192218 4 8 0 -1.220219 0.047591 2.012161 5 1 0 -1.160349 0.074412 2.982998 6 6 0 1.301809 -0.342415 -0.715157 7 8 0 2.416534 -0.372258 0.012762 8 1 0 2.184468 -0.216307 0.962670 9 8 0 1.322059 -0.546210 -1.906191 10 1 0 -0.779493 -0.687036 -0.367952 11 1 0 -0.305696 0.990350 -0.331684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507708 0.000000 3 O 2.420096 1.217728 0.000000 4 O 2.355263 1.328410 2.237721 0.000000 5 H 3.204415 1.885956 2.311258 0.973051 0.000000 6 C 1.524349 2.590665 2.938653 3.735104 4.462323 7 O 2.448994 2.857668 2.616883 4.171312 4.670750 8 H 2.403072 2.254647 1.711199 3.572530 3.918424 9 O 2.379929 3.693773 4.142533 4.708424 5.518305 10 H 1.089849 2.139206 3.191111 2.529595 3.457415 11 H 1.095217 2.111722 3.023429 2.686775 3.543514 6 7 8 9 10 6 C 0.000000 7 O 1.331678 0.000000 8 H 1.900024 0.990202 0.000000 9 O 1.208513 2.215968 3.013793 0.000000 10 H 2.138021 3.233978 3.282865 2.608166 0.000000 11 H 2.123061 3.063638 3.054880 2.736727 1.743394 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023568 -0.836226 0.145585 2 6 0 1.220478 0.004824 0.010797 3 8 0 1.241861 1.222363 0.012291 4 8 0 2.318096 -0.737046 -0.086875 5 1 0 3.093505 -0.151992 -0.144155 6 6 0 -1.366582 -0.130939 -0.004495 7 8 0 -1.374881 1.200713 -0.004099 8 1 0 -0.441536 1.528007 0.043286 9 8 0 -2.390226 -0.766827 -0.095608 10 1 0 0.013458 -1.666912 -0.558942 11 1 0 -0.006189 -1.288693 1.142818 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1148806 1.7764843 1.3930645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6138481564 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.023568 -0.836226 0.145585 2 C 2 1.9255 1.100 1.220478 0.004824 0.010797 3 O 3 1.7500 1.100 1.241861 1.222363 0.012291 4 O 4 1.7500 1.100 2.318096 -0.737046 -0.086875 5 H 5 1.4430 1.100 3.093505 -0.151992 -0.144155 6 C 6 1.9255 1.100 -1.366582 -0.130939 -0.004495 7 O 7 1.7500 1.100 -1.374881 1.200713 -0.004099 8 H 8 1.4430 1.100 -0.441536 1.528007 0.043286 9 O 9 1.7500 1.100 -2.390226 -0.766827 -0.095608 10 H 10 1.4430 1.100 0.013458 -1.666912 -0.558942 11 H 11 1.4430 1.100 -0.006189 -1.288693 1.142818 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.09D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000162 -0.000035 -0.000448 Ang= -0.05 deg. 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= 3716307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 842 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 950 712. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -417.816097052 A.U. after 9 cycles NFock= 9 Conv=0.55D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124861 -0.000153358 0.000277918 2 6 0.000012237 0.000818220 -0.000284000 3 8 0.000118888 -0.000196028 0.000060265 4 8 -0.000197426 -0.000181754 0.000092588 5 1 -0.000004823 -0.000019051 0.000075083 6 6 0.000220435 0.000096687 -0.000442507 7 8 -0.000104964 0.000070059 -0.000408689 8 1 -0.000066799 -0.000308899 -0.000006289 9 8 0.000217007 -0.000008424 0.000576826 10 1 0.000004039 -0.000065113 0.000002382 11 1 -0.000073733 -0.000052340 0.000056423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818220 RMS 0.000242561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568620 RMS 0.000191724 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.19D-05 DEPred=-3.67D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 4.3155D-01 1.3869D-01 Trust test= 8.69D-01 RLast= 4.62D-02 DXMaxT set to 2.57D-01 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00254 0.00714 0.01404 0.02492 0.03562 Eigenvalues --- 0.04308 0.04797 0.06416 0.10486 0.14328 Eigenvalues --- 0.15648 0.17841 0.23676 0.23944 0.24555 Eigenvalues --- 0.26615 0.28623 0.30708 0.34188 0.34780 Eigenvalues --- 0.43480 0.51958 0.53044 0.60263 0.71707 Eigenvalues --- 0.94039 1.03012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.49208051D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73840 -0.04127 0.30287 Iteration 1 RMS(Cart)= 0.00967452 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00007453 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84916 -0.00007 -0.00013 0.00084 0.00071 2.84986 R2 2.88060 0.00040 0.00004 0.00043 0.00047 2.88107 R3 2.05952 0.00004 -0.00016 0.00029 0.00013 2.05965 R4 2.06966 -0.00004 -0.00000 -0.00013 -0.00013 2.06953 R5 2.30117 0.00013 0.00012 0.00050 0.00063 2.30180 R6 2.51033 0.00026 0.00005 -0.00114 -0.00108 2.50925 R7 1.83880 0.00006 0.00030 -0.00014 0.00016 1.83897 R8 2.51651 -0.00035 -0.00007 -0.00118 -0.00125 2.51526 R9 2.28376 -0.00057 0.00054 -0.00018 0.00036 2.28412 R10 1.87121 -0.00003 0.00067 -0.00002 0.00065 1.87186 A1 2.04887 0.00023 0.00086 0.00108 0.00194 2.05081 A2 1.91703 0.00003 -0.00019 -0.00081 -0.00100 1.91603 A3 1.87420 -0.00021 -0.00025 -0.00042 -0.00067 1.87352 A4 1.89541 -0.00014 -0.00001 -0.00032 -0.00033 1.89508 A5 1.87002 0.00004 -0.00105 0.00141 0.00036 1.87038 A6 1.84750 0.00002 0.00062 -0.00112 -0.00050 1.84700 A7 2.17989 -0.00005 0.00032 -0.00033 0.00000 2.17990 A8 1.95715 0.00007 -0.00066 0.00100 0.00035 1.95750 A9 2.14594 -0.00002 0.00038 -0.00065 -0.00026 2.14568 A10 1.90391 0.00004 0.00134 0.00001 0.00135 1.90526 A11 2.05797 0.00024 0.00114 0.00037 0.00161 2.05959 A12 2.10626 0.00017 0.00154 -0.00112 0.00052 2.10678 A13 2.11871 -0.00041 -0.00268 0.00051 -0.00206 2.11665 A14 1.90145 -0.00008 -0.00017 -0.00223 -0.00239 1.89906 D1 0.22267 -0.00008 -0.00079 -0.00834 -0.00913 0.21354 D2 -2.93989 0.00015 0.00322 -0.00716 -0.00394 -2.94383 D3 2.39853 -0.00006 -0.00028 -0.00863 -0.00891 2.38961 D4 -0.76403 0.00017 0.00372 -0.00745 -0.00373 -0.76776 D5 -1.88344 -0.00013 0.00022 -0.01059 -0.01037 -1.89381 D6 1.23719 0.00010 0.00422 -0.00941 -0.00518 1.23201 D7 -0.20582 0.00023 0.00204 0.01756 0.01959 -0.18623 D8 2.95915 0.00013 -0.01298 0.02888 0.01591 2.97506 D9 -2.39245 0.00013 0.00164 0.01811 0.01973 -2.37272 D10 0.77252 0.00003 -0.01338 0.02943 0.01606 0.78858 D11 1.90247 0.00015 0.00145 0.01885 0.02029 1.92276 D12 -1.21575 0.00005 -0.01356 0.03016 0.01661 -1.19913 D13 -3.11172 -0.00014 -0.00134 -0.00166 -0.00300 -3.11471 D14 0.00938 0.00009 0.00258 -0.00050 0.00208 0.01146 D15 0.06130 0.00022 -0.00872 0.00847 -0.00029 0.06100 D16 -3.10385 0.00033 0.00635 -0.00296 0.00344 -3.10041 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.032513 0.001800 NO RMS Displacement 0.009679 0.001200 NO Predicted change in Energy=-1.151910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005508 -0.012970 -0.004572 2 6 0 0.005466 -0.003299 1.503440 3 8 0 1.009205 -0.023896 2.193187 4 8 0 -1.219620 0.050161 2.012809 5 1 0 -1.160896 0.079002 2.983746 6 6 0 1.303326 -0.337129 -0.716097 7 8 0 2.416918 -0.378082 0.011808 8 1 0 2.182063 -0.233512 0.963189 9 8 0 1.326076 -0.529711 -1.909143 10 1 0 -0.774525 -0.696888 -0.363452 11 1 0 -0.314764 0.984216 -0.335223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 O 2.420724 1.218059 0.000000 4 O 2.355394 1.327837 2.237338 0.000000 5 H 3.205219 1.886394 2.311907 0.973139 0.000000 6 C 1.524596 2.592726 2.940843 3.736600 4.464795 7 O 2.449841 2.860162 2.620213 4.172745 4.673553 8 H 2.402222 2.254428 1.712433 3.571221 3.918634 9 O 2.380657 3.696869 4.145524 4.711531 5.522311 10 H 1.089920 2.138863 3.189202 2.530376 3.457603 11 H 1.095148 2.111496 3.026886 2.684115 3.542725 6 7 8 9 10 6 C 0.000000 7 O 1.331018 0.000000 8 H 1.898136 0.990547 0.000000 9 O 1.208703 2.214267 3.011767 0.000000 10 H 2.138048 3.229205 3.273546 2.613357 0.000000 11 H 2.123495 3.072193 3.066412 2.731585 1.743068 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023469 -0.836790 0.137722 2 6 0 1.221882 0.004613 0.013402 3 8 0 1.243661 1.222458 0.020307 4 8 0 2.318960 -0.736554 -0.087793 5 1 0 3.095400 -0.152321 -0.140820 6 6 0 -1.367250 -0.130724 -0.004115 7 8 0 -1.376269 1.200245 -0.011073 8 1 0 -0.441619 1.526139 0.026414 9 8 0 -2.392481 -0.765617 -0.086429 10 1 0 0.013995 -1.658918 -0.576860 11 1 0 -0.005729 -1.301749 1.129109 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1223128 1.7740702 1.3915283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5584911433 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.023469 -0.836790 0.137722 2 C 2 1.9255 1.100 1.221882 0.004613 0.013402 3 O 3 1.7500 1.100 1.243661 1.222458 0.020307 4 O 4 1.7500 1.100 2.318960 -0.736554 -0.087793 5 H 5 1.4430 1.100 3.095400 -0.152321 -0.140820 6 C 6 1.9255 1.100 -1.367250 -0.130724 -0.004115 7 O 7 1.7500 1.100 -1.376269 1.200245 -0.011073 8 H 8 1.4430 1.100 -0.441619 1.526139 0.026414 9 O 9 1.7500 1.100 -2.392481 -0.765617 -0.086429 10 H 10 1.4430 1.100 0.013995 -1.658918 -0.576860 11 H 11 1.4430 1.100 -0.005729 -1.301749 1.129109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.08D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000010 0.000059 Ang= -0.05 deg. 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= 3743067. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1084 122. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 902 821. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -417.816102273 A.U. after 9 cycles NFock= 9 Conv=0.62D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183591 0.000248461 0.000365515 2 6 0.000756858 0.000003273 -0.000195094 3 8 -0.000018069 -0.000194836 -0.000354922 4 8 -0.000650876 0.000111588 0.000127084 5 1 0.000104555 -0.000016104 -0.000033859 6 6 0.000232212 -0.000366070 -0.001093260 7 8 -0.000307806 -0.000025461 0.000752796 8 1 0.000354533 0.000173936 -0.000112438 9 8 -0.000237036 0.000239688 0.000613270 10 1 0.000006117 -0.000096581 -0.000014786 11 1 -0.000056897 -0.000077893 -0.000054308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093260 RMS 0.000356506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658176 RMS 0.000269402 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.22D-06 DEPred=-1.15D-05 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.85D-02 DXMaxT set to 2.57D-01 ITU= 0 1 1 -1 1 0 0 Eigenvalues --- 0.00182 0.00782 0.01418 0.02487 0.03936 Eigenvalues --- 0.04526 0.05570 0.06414 0.10604 0.14716 Eigenvalues --- 0.15600 0.19530 0.23703 0.23748 0.24374 Eigenvalues --- 0.27855 0.29064 0.32010 0.34174 0.34752 Eigenvalues --- 0.43008 0.52984 0.53433 0.62528 0.81624 Eigenvalues --- 0.94523 1.00578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.01228020D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23582 0.15272 -0.38364 -0.00491 Iteration 1 RMS(Cart)= 0.00398023 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84986 -0.00047 0.00049 -0.00092 -0.00043 2.84944 R2 2.88107 -0.00004 -0.00003 0.00062 0.00059 2.88165 R3 2.05965 0.00006 0.00001 0.00019 0.00020 2.05985 R4 2.06953 -0.00004 -0.00007 -0.00006 -0.00013 2.06940 R5 2.30180 -0.00022 0.00056 -0.00050 0.00006 2.30186 R6 2.50925 0.00056 -0.00092 0.00119 0.00028 2.50953 R7 1.83897 -0.00004 0.00026 -0.00031 -0.00005 1.83892 R8 2.51526 0.00040 -0.00113 0.00096 -0.00017 2.51509 R9 2.28412 -0.00065 0.00058 -0.00110 -0.00053 2.28359 R10 1.87186 -0.00016 0.00071 -0.00088 -0.00016 1.87170 A1 2.05081 -0.00066 0.00100 -0.00141 -0.00041 2.05040 A2 1.91603 0.00016 -0.00101 0.00057 -0.00043 1.91559 A3 1.87352 0.00028 -0.00003 0.00068 0.00065 1.87417 A4 1.89508 0.00021 0.00006 -0.00017 -0.00011 1.89497 A5 1.87038 0.00013 -0.00012 0.00078 0.00066 1.87103 A6 1.84700 -0.00007 0.00004 -0.00035 -0.00031 1.84669 A7 2.17990 -0.00036 -0.00012 -0.00044 -0.00057 2.17933 A8 1.95750 0.00008 0.00004 0.00045 0.00048 1.95798 A9 2.14568 0.00028 0.00004 0.00012 0.00016 2.14584 A10 1.90526 -0.00017 0.00172 -0.00221 -0.00049 1.90477 A11 2.05959 -0.00038 0.00125 -0.00140 -0.00016 2.05943 A12 2.10678 -0.00007 0.00147 -0.00195 -0.00049 2.10629 A13 2.11665 0.00045 -0.00267 0.00327 0.00060 2.11724 A14 1.89906 0.00056 -0.00296 0.00391 0.00095 1.90001 D1 0.21354 -0.00010 -0.00635 -0.00504 -0.01139 0.20215 D2 -2.94383 -0.00004 -0.00882 0.00367 -0.00515 -2.94898 D3 2.38961 -0.00020 -0.00636 -0.00591 -0.01226 2.37735 D4 -0.76776 -0.00014 -0.00883 0.00281 -0.00602 -0.77378 D5 -1.89381 -0.00005 -0.00684 -0.00566 -0.01250 -1.90630 D6 1.23201 0.00001 -0.00931 0.00306 -0.00625 1.22576 D7 -0.18623 -0.00012 0.00304 -0.00337 -0.00033 -0.18656 D8 2.97506 -0.00006 0.00125 0.00125 0.00250 2.97756 D9 -2.37272 -0.00000 0.00359 -0.00290 0.00069 -2.37203 D10 0.78858 0.00006 0.00180 0.00172 0.00351 0.79209 D11 1.92276 -0.00008 0.00358 -0.00281 0.00077 1.92353 D12 -1.19913 -0.00002 0.00178 0.00181 0.00359 -1.19554 D13 -3.11471 -0.00004 0.00138 -0.00525 -0.00388 -3.11859 D14 0.01146 0.00001 -0.00104 0.00326 0.00222 0.01368 D15 0.06100 -0.00017 -0.00403 0.00300 -0.00102 0.05998 D16 -3.10041 -0.00024 -0.00216 -0.00171 -0.00387 -3.10429 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.018938 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy=-4.837598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005940 -0.013689 -0.004766 2 6 0 0.005153 -0.003193 1.503013 3 8 0 1.009046 -0.033917 2.192214 4 8 0 -1.219558 0.055777 2.013059 5 1 0 -1.159847 0.081331 2.984002 6 6 0 1.303674 -0.337199 -0.715814 7 8 0 2.416944 -0.376270 0.012526 8 1 0 2.182590 -0.230203 0.963711 9 8 0 1.326791 -0.527858 -1.908880 10 1 0 -0.773975 -0.699321 -0.362796 11 1 0 -0.317135 0.982432 -0.336577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507856 0.000000 3 O 2.420192 1.218090 0.000000 4 O 2.355698 1.327984 2.237592 0.000000 5 H 3.205194 1.886186 2.311776 0.973113 0.000000 6 C 1.524905 2.592472 2.938608 3.737362 4.464610 7 O 2.449924 2.859628 2.617332 4.172882 4.672527 8 H 2.403017 2.254687 1.710250 3.571768 3.917974 9 O 2.380376 3.696351 4.142935 4.712338 5.522207 10 H 1.090024 2.138428 3.185906 2.532470 3.458232 11 H 1.095079 2.111733 3.030925 2.682135 3.542372 6 7 8 9 10 6 C 0.000000 7 O 1.330930 0.000000 8 H 1.898617 0.990460 0.000000 9 O 1.208425 2.214320 3.012104 0.000000 10 H 2.138312 3.229116 3.274289 2.613999 0.000000 11 H 2.124210 3.072967 3.067549 2.730495 1.742895 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023147 -0.837663 0.134851 2 6 0 1.221749 0.004520 0.014054 3 8 0 1.241256 1.222454 0.014301 4 8 0 2.320190 -0.735396 -0.083389 5 1 0 3.095473 -0.149795 -0.137760 6 6 0 -1.367117 -0.130853 -0.004795 7 8 0 -1.375898 1.200046 -0.006325 8 1 0 -0.441641 1.526477 0.033882 9 8 0 -2.392049 -0.765687 -0.087209 10 1 0 0.014819 -1.656489 -0.583645 11 1 0 -0.005555 -1.307545 1.123840 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1249847 1.7746287 1.3917967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5887206189 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.023147 -0.837663 0.134851 2 C 2 1.9255 1.100 1.221749 0.004520 0.014054 3 O 3 1.7500 1.100 1.241256 1.222454 0.014301 4 O 4 1.7500 1.100 2.320190 -0.735396 -0.083389 5 H 5 1.4430 1.100 3.095473 -0.149795 -0.137760 6 C 6 1.9255 1.100 -1.367117 -0.130853 -0.004795 7 O 7 1.7500 1.100 -1.375898 1.200046 -0.006325 8 H 8 1.4430 1.100 -0.441641 1.526477 0.033882 9 O 9 1.7500 1.100 -2.392049 -0.765687 -0.087209 10 H 10 1.4430 1.100 0.014819 -1.656489 -0.583645 11 H 11 1.4430 1.100 -0.005555 -1.307545 1.123840 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.06D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 0.000010 -0.000175 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 429 32. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 972 752. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -417.816105992 A.U. after 8 cycles NFock= 8 Conv=0.75D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158187 0.000366499 0.000325747 2 6 0.000731247 -0.000837823 -0.000165578 3 8 -0.000155406 0.000263157 -0.000146960 4 8 -0.000448647 0.000298495 0.000084730 5 1 0.000062724 -0.000000071 0.000000202 6 6 0.000029390 0.000222668 -0.000641645 7 8 -0.000056357 -0.000025896 0.000447852 8 1 0.000147493 -0.000087444 -0.000036515 9 8 -0.000157277 -0.000041705 0.000231224 10 1 0.000017351 -0.000085034 0.000034225 11 1 -0.000012331 -0.000072846 -0.000133283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837823 RMS 0.000288948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415637 RMS 0.000153680 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.72D-06 DEPred=-4.84D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 4.3155D-01 7.4182D-02 Trust test= 7.69D-01 RLast= 2.47D-02 DXMaxT set to 2.57D-01 ITU= 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00061 0.00940 0.02480 0.03785 0.04464 Eigenvalues --- 0.05081 0.06210 0.06480 0.10867 0.14922 Eigenvalues --- 0.15645 0.19916 0.23713 0.24552 0.25105 Eigenvalues --- 0.26910 0.29328 0.31956 0.34158 0.34737 Eigenvalues --- 0.43612 0.53055 0.53507 0.64210 0.80405 Eigenvalues --- 0.93539 1.00936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.35056993D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20399 0.72364 -0.28211 -0.56420 -0.08131 Iteration 1 RMS(Cart)= 0.01051849 RMS(Int)= 0.00004459 Iteration 2 RMS(Cart)= 0.00006462 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84944 -0.00025 0.00108 -0.00127 -0.00019 2.84925 R2 2.88165 -0.00004 0.00033 0.00045 0.00078 2.88243 R3 2.05985 0.00003 0.00017 0.00022 0.00039 2.06023 R4 2.06940 -0.00002 -0.00020 -0.00008 -0.00028 2.06912 R5 2.30186 -0.00022 0.00118 -0.00071 0.00046 2.30232 R6 2.50953 0.00042 -0.00195 0.00155 -0.00040 2.50913 R7 1.83892 -0.00001 0.00040 -0.00038 0.00002 1.83894 R8 2.51509 0.00032 -0.00242 0.00164 -0.00078 2.51431 R9 2.28359 -0.00023 0.00083 -0.00114 -0.00030 2.28329 R10 1.87170 -0.00007 0.00124 -0.00091 0.00033 1.87203 A1 2.05040 -0.00022 0.00232 -0.00168 0.00063 2.05103 A2 1.91559 0.00004 -0.00213 0.00052 -0.00160 1.91399 A3 1.87417 0.00018 -0.00023 0.00141 0.00118 1.87535 A4 1.89497 0.00006 -0.00012 -0.00043 -0.00054 1.89442 A5 1.87103 -0.00002 0.00041 0.00066 0.00107 1.87210 A6 1.84669 -0.00002 -0.00044 -0.00034 -0.00078 1.84591 A7 2.17933 0.00003 -0.00037 -0.00022 -0.00059 2.17874 A8 1.95798 -0.00009 0.00052 0.00006 0.00057 1.95855 A9 2.14584 0.00007 -0.00015 0.00015 -0.00001 2.14583 A10 1.90477 -0.00009 0.00293 -0.00282 0.00011 1.90488 A11 2.05943 -0.00020 0.00248 -0.00176 0.00070 2.06013 A12 2.10629 -0.00004 0.00202 -0.00270 -0.00071 2.10558 A13 2.11724 0.00024 -0.00440 0.00449 0.00006 2.11730 A14 1.90001 0.00026 -0.00557 0.00609 0.00052 1.90053 D1 0.20215 0.00013 -0.01688 0.00136 -0.01553 0.18662 D2 -2.94898 -0.00015 -0.01730 -0.00066 -0.01796 -2.96694 D3 2.37735 0.00007 -0.01707 -0.00011 -0.01719 2.36016 D4 -0.77378 -0.00021 -0.01749 -0.00213 -0.01962 -0.79339 D5 -1.90630 0.00016 -0.01880 0.00051 -0.01829 -1.92459 D6 1.22576 -0.00012 -0.01922 -0.00151 -0.02072 1.20503 D7 -0.18656 0.00006 0.01524 0.00013 0.01538 -0.17118 D8 2.97756 -0.00007 0.01469 -0.00163 0.01305 2.99062 D9 -2.37203 0.00012 0.01645 0.00110 0.01756 -2.35447 D10 0.79209 -0.00000 0.01590 -0.00066 0.01523 0.80733 D11 1.92353 0.00013 0.01681 0.00138 0.01820 1.94172 D12 -1.19554 0.00001 0.01626 -0.00038 0.01587 -1.17967 D13 -3.11859 0.00013 -0.00013 -0.00004 -0.00016 -3.11876 D14 0.01368 -0.00014 -0.00054 -0.00201 -0.00255 0.01113 D15 0.05998 -0.00001 -0.00428 0.00071 -0.00355 0.05643 D16 -3.10429 0.00012 -0.00359 0.00239 -0.00122 -3.10551 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.033828 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-5.480694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006566 -0.017654 -0.004677 2 6 0 0.004697 -0.004862 1.502984 3 8 0 1.008991 -0.041796 2.191730 4 8 0 -1.218877 0.066741 2.013593 5 1 0 -1.158437 0.093088 2.984481 6 6 0 1.305477 -0.331331 -0.716533 7 8 0 2.417172 -0.378034 0.013005 8 1 0 2.181860 -0.240361 0.965387 9 8 0 1.330462 -0.509957 -1.911259 10 1 0 -0.768375 -0.711921 -0.359978 11 1 0 -0.328662 0.973978 -0.339042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 O 2.419948 1.218336 0.000000 4 O 2.355894 1.327773 2.237613 0.000000 5 H 3.205329 1.886082 2.311794 0.973124 0.000000 6 C 1.525316 2.593235 2.937640 3.739574 4.466375 7 O 2.450448 2.859953 2.615889 4.173851 4.672965 8 H 2.404128 2.254886 1.708498 3.571843 3.917334 9 O 2.380138 3.697273 4.142105 4.715524 5.525083 10 H 1.090229 2.137335 3.181087 2.538327 3.462022 11 H 1.094934 2.112420 3.037420 2.674033 3.536990 6 7 8 9 10 6 C 0.000000 7 O 1.330515 0.000000 8 H 1.898730 0.990635 0.000000 9 O 1.208264 2.213850 3.012084 0.000000 10 H 2.138421 3.224641 3.268463 2.617705 0.000000 11 H 2.125263 3.080824 3.078778 2.725182 1.742424 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022831 -0.839116 0.123093 2 6 0 1.222047 0.004211 0.011678 3 8 0 1.239781 1.222416 0.013345 4 8 0 2.322274 -0.733889 -0.076024 5 1 0 3.097089 -0.147154 -0.124750 6 6 0 -1.367629 -0.130667 -0.004223 7 8 0 -1.375943 1.199821 -0.005422 8 1 0 -0.441367 1.526458 0.029704 9 8 0 -2.393146 -0.765094 -0.079851 10 1 0 0.014328 -1.646524 -0.608556 11 1 0 -0.003301 -1.325386 1.103928 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1333444 1.7738629 1.3910368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5901096265 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022831 -0.839116 0.123093 2 C 2 1.9255 1.100 1.222047 0.004211 0.011678 3 O 3 1.7500 1.100 1.239781 1.222416 0.013345 4 O 4 1.7500 1.100 2.322274 -0.733889 -0.076024 5 H 5 1.4430 1.100 3.097089 -0.147154 -0.124750 6 C 6 1.9255 1.100 -1.367629 -0.130667 -0.004223 7 O 7 1.7500 1.100 -1.375943 1.199821 -0.005422 8 H 8 1.4430 1.100 -0.441367 1.526458 0.029704 9 O 9 1.7500 1.100 -2.393146 -0.765094 -0.079851 10 H 10 1.4430 1.100 0.014328 -1.646524 -0.608556 11 H 11 1.4430 1.100 -0.003301 -1.325386 1.103928 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.04D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000631 -0.000014 -0.000124 Ang= -0.07 deg. 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= 3696300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 841 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 953 686. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -417.816112053 A.U. after 9 cycles NFock= 9 Conv=0.53D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169516 0.000251059 0.000297382 2 6 0.001232277 -0.000379016 -0.000090589 3 8 -0.000428709 0.000085486 -0.000140193 4 8 -0.000525837 0.000147258 0.000079941 5 1 0.000065475 -0.000004266 -0.000010432 6 6 -0.000356149 0.000169478 -0.000376982 7 8 0.000183024 -0.000059029 0.000631246 8 1 0.000072330 -0.000004116 -0.000127288 9 8 -0.000144163 -0.000033312 -0.000126780 10 1 0.000048774 -0.000091501 -0.000017150 11 1 0.000022495 -0.000082040 -0.000119155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232277 RMS 0.000311173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504466 RMS 0.000179450 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.06D-06 DEPred=-5.48D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 4.3155D-01 1.7922D-01 Trust test= 1.11D+00 RLast= 5.97D-02 DXMaxT set to 2.57D-01 ITU= 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00041 0.00964 0.02478 0.03825 0.04374 Eigenvalues --- 0.05220 0.06276 0.06465 0.10945 0.14919 Eigenvalues --- 0.15379 0.20092 0.23713 0.24381 0.25638 Eigenvalues --- 0.28720 0.31213 0.34055 0.34509 0.34826 Eigenvalues --- 0.44474 0.53030 0.53370 0.65569 0.78700 Eigenvalues --- 0.93024 1.15778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.22237276D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.73729 -1.03417 -0.32930 -0.31458 -0.05736 RFO-DIIS coefs: -0.00187 Iteration 1 RMS(Cart)= 0.02247406 RMS(Int)= 0.00020326 Iteration 2 RMS(Cart)= 0.00030619 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84925 -0.00018 -0.00031 -0.00019 -0.00050 2.84875 R2 2.88243 -0.00022 0.00191 -0.00089 0.00102 2.88345 R3 2.06023 0.00003 0.00086 0.00004 0.00090 2.06113 R4 2.06912 -0.00005 -0.00062 -0.00012 -0.00074 2.06838 R5 2.30232 -0.00044 0.00114 -0.00067 0.00047 2.30279 R6 2.50913 0.00047 -0.00100 0.00096 -0.00004 2.50909 R7 1.83894 -0.00002 0.00010 -0.00009 0.00000 1.83894 R8 2.51431 0.00050 -0.00207 0.00111 -0.00096 2.51335 R9 2.28329 0.00012 -0.00069 0.00020 -0.00049 2.28279 R10 1.87203 -0.00013 0.00078 -0.00049 0.00029 1.87232 A1 2.05103 -0.00017 0.00161 -0.00010 0.00149 2.05252 A2 1.91399 0.00007 -0.00358 0.00020 -0.00337 1.91062 A3 1.87535 0.00017 0.00227 0.00136 0.00362 1.87897 A4 1.89442 -0.00001 -0.00113 -0.00117 -0.00230 1.89212 A5 1.87210 -0.00004 0.00242 -0.00041 0.00199 1.87410 A6 1.84591 -0.00001 -0.00174 0.00018 -0.00156 1.84435 A7 2.17874 0.00029 -0.00144 0.00221 0.00077 2.17951 A8 1.95855 -0.00027 0.00146 -0.00155 -0.00010 1.95845 A9 2.14583 -0.00002 0.00001 -0.00066 -0.00066 2.14517 A10 1.90488 -0.00010 0.00056 -0.00087 -0.00031 1.90457 A11 2.06013 -0.00033 0.00183 -0.00147 0.00036 2.06049 A12 2.10558 0.00002 -0.00119 -0.00012 -0.00131 2.10427 A13 2.11730 0.00031 -0.00057 0.00159 0.00101 2.11831 A14 1.90053 0.00007 0.00032 -0.00050 -0.00018 1.90035 D1 0.18662 0.00005 -0.03902 0.00101 -0.03801 0.14861 D2 -2.96694 -0.00005 -0.03749 0.00085 -0.03663 -3.00357 D3 2.36016 -0.00004 -0.04245 -0.00050 -0.04295 2.31722 D4 -0.79339 -0.00014 -0.04091 -0.00066 -0.04157 -0.83497 D5 -1.92459 0.00007 -0.04510 0.00054 -0.04457 -1.96916 D6 1.20503 -0.00002 -0.04356 0.00038 -0.04319 1.16185 D7 -0.17118 0.00002 0.03356 -0.00037 0.03319 -0.13799 D8 2.99062 -0.00006 0.03006 -0.00076 0.02930 3.01991 D9 -2.35447 0.00006 0.03820 0.00045 0.03865 -2.31582 D10 0.80733 -0.00001 0.03469 0.00006 0.03475 0.84208 D11 1.94172 0.00010 0.03955 0.00102 0.04058 1.98230 D12 -1.17967 0.00002 0.03604 0.00063 0.03668 -1.14298 D13 -3.11876 0.00004 -0.00381 -0.00007 -0.00389 -3.12264 D14 0.01113 -0.00005 -0.00233 -0.00021 -0.00253 0.00860 D15 0.05643 -0.00005 -0.00756 -0.00200 -0.00956 0.04687 D16 -3.10551 0.00002 -0.00403 -0.00163 -0.00566 -3.11117 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.072283 0.001800 NO RMS Displacement 0.022471 0.001200 NO Predicted change in Energy=-6.052091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007307 -0.025466 -0.004142 2 6 0 0.004914 -0.006437 1.503182 3 8 0 1.008218 -0.061226 2.192622 4 8 0 -1.216833 0.091064 2.013828 5 1 0 -1.155463 0.116816 2.984676 6 6 0 1.308809 -0.319241 -0.718125 7 8 0 2.417261 -0.382330 0.014180 8 1 0 2.178794 -0.259964 0.968026 9 8 0 1.337065 -0.471706 -1.916135 10 1 0 -0.755014 -0.738978 -0.352664 11 1 0 -0.352703 0.955359 -0.345758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507494 0.000000 3 O 2.420401 1.218584 0.000000 4 O 2.355575 1.327754 2.237412 0.000000 5 H 3.204924 1.885866 2.310966 0.973127 0.000000 6 C 1.525857 2.594648 2.937580 3.743099 4.469175 7 O 2.450759 2.859692 2.614214 4.174845 4.673045 8 H 2.403983 2.253091 1.705690 3.570322 3.914857 9 O 2.379535 3.699031 4.142284 4.720563 5.529648 10 H 1.090703 2.135011 3.169671 2.550007 3.468514 11 H 1.094540 2.114597 3.054328 2.657324 3.526949 6 7 8 9 10 6 C 0.000000 7 O 1.330006 0.000000 8 H 1.898286 0.990788 0.000000 9 O 1.208003 2.213804 3.011930 0.000000 10 H 2.137547 3.213269 3.252830 2.625389 0.000000 11 H 2.126942 3.097042 3.100244 2.712548 1.741459 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022763 -0.841295 0.098047 2 6 0 1.222284 0.003930 0.008664 3 8 0 1.238846 1.222401 0.009491 4 8 0 2.324987 -0.732461 -0.059931 5 1 0 3.099262 -0.144256 -0.098503 6 6 0 -1.368876 -0.130002 -0.003348 7 8 0 -1.375243 1.199989 -0.002837 8 1 0 -0.439706 1.525103 0.024191 9 8 0 -2.395470 -0.763747 -0.064542 10 1 0 0.012461 -1.622047 -0.662754 11 1 0 -0.000844 -1.364045 1.059436 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1461935 1.7726217 1.3896193 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5880716242 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022763 -0.841295 0.098047 2 C 2 1.9255 1.100 1.222284 0.003930 0.008664 3 O 3 1.7500 1.100 1.238846 1.222401 0.009491 4 O 4 1.7500 1.100 2.324987 -0.732461 -0.059931 5 H 5 1.4430 1.100 3.099262 -0.144256 -0.098503 6 C 6 1.9255 1.100 -1.368876 -0.130002 -0.003348 7 O 7 1.7500 1.100 -1.375243 1.199989 -0.002837 8 H 8 1.4430 1.100 -0.439706 1.525103 0.024191 9 O 9 1.7500 1.100 -2.395470 -0.763747 -0.064542 10 H 10 1.4430 1.100 0.012461 -1.622047 -0.662754 11 H 11 1.4430 1.100 -0.000844 -1.364045 1.059436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.98D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001340 -0.000024 -0.000008 Ang= -0.15 deg. 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= 3696300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 364 18. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 979 834. Error on total polarization charges = 0.00976 SCF Done: E(RB3LYP) = -417.816120559 A.U. after 9 cycles NFock= 9 Conv=0.88D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096695 0.000169119 0.000049372 2 6 0.001439337 -0.000234629 0.000208651 3 8 -0.000620442 0.000061576 -0.000315506 4 8 -0.000508235 0.000072738 0.000052405 5 1 0.000039105 -0.000002160 -0.000016949 6 6 -0.000925146 0.000272027 0.000128843 7 8 0.000467042 -0.000097238 0.000657965 8 1 0.000087797 0.000013672 -0.000090151 9 8 0.000010067 -0.000084423 -0.000599220 10 1 0.000053375 -0.000081424 0.000003711 11 1 0.000053795 -0.000089255 -0.000079120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439337 RMS 0.000388589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788534 RMS 0.000234278 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.51D-06 DEPred=-6.05D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.3155D-01 4.0311D-01 Trust test= 1.41D+00 RLast= 1.34D-01 DXMaxT set to 4.03D-01 ITU= 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00021 0.00988 0.02479 0.03810 0.04344 Eigenvalues --- 0.05184 0.06373 0.06498 0.10833 0.14895 Eigenvalues --- 0.15390 0.20321 0.23724 0.24635 0.25946 Eigenvalues --- 0.29766 0.31114 0.34101 0.34728 0.35724 Eigenvalues --- 0.43702 0.53040 0.53489 0.66419 0.79487 Eigenvalues --- 0.93480 1.39189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.19419065D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.41383 -1.18621 -0.22762 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03383153 RMS(Int)= 0.00046350 Iteration 2 RMS(Cart)= 0.00071294 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84875 -0.00008 -0.00075 0.00028 -0.00047 2.84828 R2 2.88345 -0.00037 0.00162 -0.00092 0.00070 2.88415 R3 2.06113 0.00001 0.00135 -0.00005 0.00131 2.06244 R4 2.06838 -0.00007 -0.00111 -0.00018 -0.00130 2.06708 R5 2.30279 -0.00070 0.00077 -0.00070 0.00007 2.30286 R6 2.50909 0.00046 -0.00014 0.00052 0.00038 2.50947 R7 1.83894 -0.00002 0.00001 -0.00004 -0.00003 1.83892 R8 2.51335 0.00079 -0.00154 0.00118 -0.00035 2.51299 R9 2.28279 0.00060 -0.00077 0.00066 -0.00011 2.28268 R10 1.87232 -0.00010 0.00048 -0.00013 0.00036 1.87268 A1 2.05252 -0.00018 0.00226 -0.00023 0.00200 2.05452 A2 1.91062 0.00006 -0.00513 -0.00020 -0.00533 1.90528 A3 1.87897 0.00015 0.00539 0.00027 0.00562 1.88459 A4 1.89212 0.00001 -0.00337 -0.00002 -0.00340 1.88872 A5 1.87410 -0.00002 0.00306 -0.00017 0.00285 1.87694 A6 1.84435 0.00000 -0.00238 0.00044 -0.00192 1.84243 A7 2.17951 0.00027 0.00096 0.00050 0.00146 2.18097 A8 1.95845 -0.00032 -0.00001 -0.00076 -0.00077 1.95768 A9 2.14517 0.00005 -0.00093 0.00027 -0.00066 2.14451 A10 1.90457 -0.00005 -0.00042 0.00009 -0.00033 1.90424 A11 2.06049 -0.00021 0.00067 0.00036 0.00102 2.06150 A12 2.10427 0.00012 -0.00201 0.00066 -0.00136 2.10291 A13 2.11831 0.00010 0.00145 -0.00103 0.00041 2.11872 A14 1.90035 0.00011 -0.00013 0.00050 0.00037 1.90073 D1 0.14861 0.00002 -0.05727 0.00035 -0.05691 0.09170 D2 -3.00357 -0.00001 -0.05588 0.00226 -0.05361 -3.05718 D3 2.31722 -0.00005 -0.06463 -0.00003 -0.06466 2.25256 D4 -0.83497 -0.00009 -0.06324 0.00188 -0.06135 -0.89632 D5 -1.96916 0.00006 -0.06717 0.00053 -0.06666 -2.03582 D6 1.16185 0.00003 -0.06578 0.00244 -0.06336 1.09849 D7 -0.13799 0.00002 0.05043 0.00118 0.05160 -0.08639 D8 3.01991 -0.00004 0.04439 0.00110 0.04549 3.06540 D9 -2.31582 0.00006 0.05864 0.00165 0.06029 -2.25554 D10 0.84208 0.00001 0.05260 0.00157 0.05417 0.89625 D11 1.98230 0.00007 0.06151 0.00124 0.06275 2.04506 D12 -1.14298 0.00001 0.05548 0.00115 0.05664 -1.08634 D13 -3.12264 0.00002 -0.00553 -0.00062 -0.00616 -3.12880 D14 0.00860 -0.00001 -0.00416 0.00125 -0.00292 0.00569 D15 0.04687 -0.00005 -0.01432 -0.00170 -0.01603 0.03085 D16 -3.11117 0.00000 -0.00828 -0.00160 -0.00987 -3.12103 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.111073 0.001800 NO RMS Displacement 0.033835 0.001200 NO Predicted change in Energy=-6.206280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008430 -0.036929 -0.003137 2 6 0 0.005257 -0.007839 1.503766 3 8 0 1.005834 -0.088625 2.194679 4 8 0 -1.213600 0.126815 2.013393 5 1 0 -1.151902 0.151987 2.984222 6 6 0 1.312874 -0.300765 -0.720016 7 8 0 2.417573 -0.390313 0.014858 8 1 0 2.176230 -0.290461 0.970797 9 8 0 1.346092 -0.412929 -1.922283 10 1 0 -0.733827 -0.779269 -0.340588 11 1 0 -0.388359 0.926219 -0.355999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507246 0.000000 3 O 2.421114 1.218622 0.000000 4 O 2.354918 1.327955 2.237222 0.000000 5 H 3.204298 1.885818 2.310216 0.973113 0.000000 6 C 1.526227 2.596320 2.938490 3.746655 4.472302 7 O 2.451671 2.860490 2.614506 4.176958 4.674651 8 H 2.405320 2.253232 1.705419 3.571005 3.914857 9 O 2.378913 3.701317 4.143709 4.725769 5.534699 10 H 1.091395 2.131430 3.151347 2.567567 3.477986 11 H 1.093853 2.118048 3.078902 2.633266 3.512764 6 7 8 9 10 6 C 0.000000 7 O 1.329819 0.000000 8 H 1.898509 0.990977 0.000000 9 O 1.207944 2.213842 3.012314 0.000000 10 H 2.135864 3.195144 3.229101 2.638565 0.000000 11 H 2.128895 3.121546 3.133340 2.693489 1.740194 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022543 -0.843247 0.060491 2 6 0 1.222759 0.004053 0.004857 3 8 0 1.238853 1.222568 0.004978 4 8 0 2.327712 -0.731357 -0.036576 5 1 0 3.101795 -0.142113 -0.059720 6 6 0 -1.370116 -0.129449 -0.002022 7 8 0 -1.375553 1.200358 -0.000645 8 1 0 -0.439466 1.525224 0.014838 9 8 0 -2.397951 -0.762856 -0.040527 10 1 0 0.010139 -1.581377 -0.742777 11 1 0 0.002445 -1.419578 0.989862 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1575045 1.7708110 1.3876714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5471505444 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022543 -0.843247 0.060491 2 C 2 1.9255 1.100 1.222759 0.004053 0.004857 3 O 3 1.7500 1.100 1.238853 1.222568 0.004978 4 O 4 1.7500 1.100 2.327712 -0.731357 -0.036576 5 H 5 1.4430 1.100 3.101795 -0.142113 -0.059720 6 C 6 1.9255 1.100 -1.370116 -0.129449 -0.002022 7 O 7 1.7500 1.100 -1.375553 1.200358 -0.000645 8 H 8 1.4430 1.100 -0.439466 1.525224 0.014838 9 O 9 1.7500 1.100 -2.397951 -0.762856 -0.040527 10 H 10 1.4430 1.100 0.010139 -1.581377 -0.742777 11 H 11 1.4430 1.100 0.002445 -1.419578 0.989862 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.91D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001931 -0.000033 -0.000025 Ang= -0.22 deg. 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= 3702963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 806 223. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 541 14. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -417.816134273 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026037 0.000150933 -0.000231417 2 6 0.001383889 -0.000171331 0.000489533 3 8 -0.000597977 0.000043529 -0.000474931 4 8 -0.000428224 0.000043922 0.000025191 5 1 0.000015841 -0.000014039 -0.000023935 6 6 -0.001242225 0.000263522 0.000405445 7 8 0.000518051 -0.000095786 0.000793914 8 1 0.000055776 0.000034608 -0.000215749 9 8 0.000138153 -0.000063012 -0.000735848 10 1 0.000079129 -0.000104031 0.000013623 11 1 0.000051551 -0.000088314 -0.000045828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383889 RMS 0.000439116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803865 RMS 0.000275497 Search for a local minimum. Step number 11 out of a maximum of 50 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 2 3 4 5 6 7 8 9 10 11 DE= -1.37D-05 DEPred=-6.21D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 6.7796D-01 6.1086D-01 Trust test= 2.21D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00002 0.00982 0.02479 0.03828 0.04318 Eigenvalues --- 0.05196 0.06493 0.06535 0.10870 0.14910 Eigenvalues --- 0.15511 0.20269 0.23718 0.25604 0.26032 Eigenvalues --- 0.30266 0.33593 0.34269 0.34737 0.36549 Eigenvalues --- 0.43078 0.53086 0.53700 0.65606 0.91332 Eigenvalues --- 0.94946 1.54276 Eigenvalue 1 is 2.45D-05 Eigenvector: D5 D3 D6 D11 D4 1 -0.32879 -0.31913 -0.31113 0.30641 -0.30147 D9 D1 D12 D10 D2 1 0.29577 -0.27998 0.27796 0.26733 -0.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.34732260D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.98458 0.00000 0.00000 0.01542 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06770570 RMS(Int)= 0.00186705 Iteration 2 RMS(Cart)= 0.00284288 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00002823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 0.00001 0.00002 -0.00026 -0.00024 2.84804 R2 2.88415 -0.00060 -0.00004 0.00035 0.00031 2.88446 R3 2.06244 0.00001 -0.00004 0.00270 0.00266 2.06510 R4 2.06708 -0.00008 0.00004 -0.00279 -0.00276 2.06433 R5 2.30286 -0.00076 -0.00002 -0.00024 -0.00025 2.30261 R6 2.50947 0.00039 0.00000 0.00092 0.00092 2.51039 R7 1.83892 -0.00003 0.00000 -0.00008 -0.00008 1.83884 R8 2.51299 0.00080 0.00003 -0.00015 -0.00012 2.51288 R9 2.28268 0.00074 0.00001 0.00013 0.00014 2.28283 R10 1.87268 -0.00022 -0.00002 0.00040 0.00038 1.87306 A1 2.05452 -0.00049 -0.00006 0.00304 0.00289 2.05741 A2 1.90528 0.00015 0.00016 -0.01121 -0.01106 1.89423 A3 1.88459 0.00021 -0.00016 0.01209 0.01186 1.89646 A4 1.88872 0.00009 0.00010 -0.00733 -0.00726 1.88147 A5 1.87694 0.00009 -0.00009 0.00644 0.00626 1.88320 A6 1.84243 -0.00001 0.00007 -0.00334 -0.00322 1.83921 A7 2.18097 0.00006 -0.00003 0.00262 0.00259 2.18356 A8 1.95768 -0.00022 0.00000 -0.00160 -0.00160 1.95608 A9 2.14451 0.00017 0.00002 -0.00098 -0.00096 2.14355 A10 1.90424 -0.00003 0.00001 -0.00051 -0.00050 1.90373 A11 2.06150 -0.00037 -0.00003 0.00169 0.00163 2.06314 A12 2.10291 0.00032 0.00005 -0.00188 -0.00185 2.10106 A13 2.11872 0.00005 -0.00002 0.00030 0.00026 2.11898 A14 1.90073 -0.00001 -0.00001 0.00048 0.00047 1.90119 D1 0.09170 0.00001 0.00170 -0.11523 -0.11351 -0.02181 D2 -3.05718 0.00002 0.00167 -0.10826 -0.10657 3.11944 D3 2.25256 -0.00011 0.00192 -0.13260 -0.13065 2.12191 D4 -0.89632 -0.00010 0.00189 -0.12564 -0.12372 -1.02003 D5 -2.03582 0.00007 0.00200 -0.13589 -0.13394 -2.16977 D6 1.09849 0.00007 0.00196 -0.12893 -0.12701 0.97148 D7 -0.08639 0.00001 -0.00155 0.10480 0.10324 0.01685 D8 3.06540 -0.00002 -0.00135 0.09226 0.09090 -3.12689 D9 -2.25554 0.00009 -0.00180 0.12404 0.12223 -2.13331 D10 0.89625 0.00006 -0.00161 0.11150 0.10989 1.00614 D11 2.04506 0.00001 -0.00187 0.12829 0.12643 2.17149 D12 -1.08634 -0.00002 -0.00168 0.11575 0.11409 -0.97225 D13 -3.12880 -0.00000 0.00016 -0.01303 -0.01287 3.14151 D14 0.00569 -0.00000 0.00012 -0.00622 -0.00611 -0.00042 D15 0.03085 -0.00005 0.00045 -0.03335 -0.03290 -0.00206 D16 -3.12103 -0.00002 0.00026 -0.02071 -0.02044 -3.14148 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.223624 0.001800 NO RMS Displacement 0.067697 0.001200 NO Predicted change in Energy=-2.004100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010289 -0.059179 -0.000899 2 6 0 0.005272 -0.010206 1.505342 3 8 0 0.997122 -0.142725 2.200599 4 8 0 -1.205515 0.198230 2.010619 5 1 0 -1.145206 0.221786 2.981535 6 6 0 1.319317 -0.263472 -0.722199 7 8 0 2.417833 -0.407048 0.013265 8 1 0 2.172428 -0.351761 0.971992 9 8 0 1.361205 -0.294592 -1.929092 10 1 0 -0.687097 -0.857423 -0.315468 11 1 0 -0.457327 0.864281 -0.376003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507117 0.000000 3 O 2.422488 1.218487 0.000000 4 O 2.353939 1.328441 2.236951 0.000000 5 H 3.203418 1.885886 2.309177 0.973072 0.000000 6 C 1.526389 2.598614 2.942981 3.749165 4.475153 7 O 2.452955 2.864302 2.621587 4.181439 4.679883 8 H 2.407566 2.257806 1.713043 3.576553 3.920959 9 O 2.377886 3.703345 4.148489 4.727816 5.537418 10 H 1.092802 2.124265 3.110945 2.606500 3.499255 11 H 1.092394 2.125602 3.125438 2.588316 3.486982 6 7 8 9 10 6 C 0.000000 7 O 1.329758 0.000000 8 H 1.898914 0.991180 0.000000 9 O 1.208020 2.214013 3.012911 0.000000 10 H 2.131644 3.154599 3.176497 2.667602 0.000000 11 H 2.132638 3.167704 3.195538 2.657467 1.738023 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022431 -0.842699 -0.014037 2 6 0 1.223699 0.004903 -0.002553 3 8 0 1.242572 1.223243 -0.004012 4 8 0 2.328790 -0.732232 0.010077 5 1 0 3.103624 -0.143630 0.017044 6 6 0 -1.371475 -0.128746 0.000744 7 8 0 -1.378910 1.200989 0.003188 8 1 0 -0.443181 1.527795 -0.003671 9 8 0 -2.398918 -0.764061 0.007662 10 1 0 0.004459 -1.487846 -0.895670 11 1 0 0.008075 -1.520582 0.842041 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1578767 1.7681642 1.3852296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4263626068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022431 -0.842699 -0.014037 2 C 2 1.9255 1.100 1.223699 0.004903 -0.002553 3 O 3 1.7500 1.100 1.242572 1.223243 -0.004012 4 O 4 1.7500 1.100 2.328790 -0.732232 0.010077 5 H 5 1.4430 1.100 3.103624 -0.143630 0.017044 6 C 6 1.9255 1.100 -1.371475 -0.128746 0.000744 7 O 7 1.7500 1.100 -1.378910 1.200989 0.003188 8 H 8 1.4430 1.100 -0.443181 1.527795 -0.003671 9 O 9 1.7500 1.100 -2.398918 -0.764061 0.007662 10 H 10 1.4430 1.100 0.004459 -1.487846 -0.895670 11 H 11 1.4430 1.100 0.008075 -1.520582 0.842041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.87D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003737 -0.000066 -0.000007 Ang= -0.43 deg. 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= 3709632. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 961 594. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 954 94. Error on total polarization charges = 0.00982 SCF Done: E(RB3LYP) = -417.816145114 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062597 0.000047388 -0.000491952 2 6 0.001137173 0.000000814 0.000782806 3 8 -0.000276144 -0.000059571 -0.000989073 4 8 -0.000352208 0.000016003 -0.000022263 5 1 -0.000003414 -0.000043318 -0.000020820 6 6 -0.001680654 0.000099232 0.000332923 7 8 0.000337422 -0.000076159 0.001459296 8 1 0.000092119 0.000063435 -0.000584876 9 8 0.000373634 -0.000000575 -0.000593679 10 1 0.000126862 -0.000169354 0.000097401 11 1 0.000182613 0.000122105 0.000030238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680654 RMS 0.000536088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749904 RMS 0.000534854 Search for a local minimum. Step number 12 out of a maximum of 50 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 11 12 DE= -1.08D-05 DEPred=-2.00D-05 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 1.0273D+00 1.2287D+00 Trust test= 5.41D-01 RLast= 4.10D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00026 0.00976 0.02481 0.03794 0.04236 Eigenvalues --- 0.05193 0.06444 0.06612 0.10734 0.14838 Eigenvalues --- 0.15441 0.19710 0.23680 0.25191 0.26048 Eigenvalues --- 0.30053 0.33246 0.34240 0.34739 0.36367 Eigenvalues --- 0.40691 0.53061 0.53373 0.63332 0.92549 Eigenvalues --- 1.00114 1.20257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18230068D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.53462 0.01856 0.56849 -0.11125 -0.01042 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04443475 RMS(Int)= 0.00079223 Iteration 2 RMS(Cart)= 0.00122918 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84804 -0.00025 0.00026 -0.00034 -0.00008 2.84796 R2 2.88446 -0.00107 -0.00032 -0.00061 -0.00093 2.88352 R3 2.06510 0.00002 -0.00171 0.00009 -0.00162 2.06348 R4 2.06433 0.00002 0.00177 -0.00016 0.00161 2.06593 R5 2.30261 -0.00078 0.00015 -0.00092 -0.00077 2.30184 R6 2.51039 0.00030 -0.00061 0.00138 0.00077 2.51116 R7 1.83884 -0.00002 0.00005 -0.00003 0.00002 1.83886 R8 2.51288 0.00084 0.00009 0.00143 0.00152 2.51440 R9 2.28283 0.00061 -0.00008 0.00005 -0.00003 2.28280 R10 1.87306 -0.00059 -0.00030 -0.00070 -0.00100 1.87206 A1 2.05741 -0.00175 -0.00205 -0.00128 -0.00328 2.05413 A2 1.89423 0.00044 0.00710 -0.00067 0.00645 1.90067 A3 1.89646 0.00055 -0.00758 0.00163 -0.00592 1.89054 A4 1.88147 0.00047 0.00461 -0.00090 0.00373 1.88520 A5 1.88320 0.00046 -0.00393 0.00017 -0.00371 1.87949 A6 1.83921 -0.00001 0.00216 0.00133 0.00346 1.84267 A7 2.18356 -0.00088 -0.00177 0.00046 -0.00131 2.18225 A8 1.95608 0.00023 0.00108 -0.00069 0.00039 1.95647 A9 2.14355 0.00065 0.00066 0.00023 0.00090 2.14445 A10 1.90373 -0.00001 0.00034 -0.00055 -0.00021 1.90353 A11 2.06314 -0.00117 -0.00116 -0.00092 -0.00207 2.06106 A12 2.10106 0.00098 0.00130 0.00111 0.00242 2.10348 A13 2.11898 0.00019 -0.00018 -0.00019 -0.00035 2.11863 A14 1.90119 -0.00013 -0.00040 0.00086 0.00046 1.90166 D1 -0.02181 -0.00001 0.07347 0.00186 0.07532 0.05351 D2 3.11944 0.00009 0.06891 0.00166 0.07056 -3.09319 D3 2.12191 -0.00030 0.08429 -0.00087 0.08340 2.20531 D4 -1.02003 -0.00020 0.07973 -0.00107 0.07864 -0.94140 D5 -2.16977 0.00020 0.08651 0.00119 0.08773 -2.08204 D6 0.97148 0.00030 0.08195 0.00099 0.08296 1.05444 D7 0.01685 -0.00009 -0.06691 -0.00058 -0.06749 -0.05063 D8 -3.12689 -0.00004 -0.05893 -0.00135 -0.06028 3.09602 D9 -2.13331 0.00020 -0.07894 0.00201 -0.07692 -2.21023 D10 1.00614 0.00025 -0.07096 0.00124 -0.06972 0.93642 D11 2.17149 -0.00024 -0.08175 0.00082 -0.08094 2.09055 D12 -0.97225 -0.00019 -0.07377 0.00005 -0.07373 -1.04598 D13 3.14151 -0.00008 0.00827 -0.00086 0.00741 -3.13426 D14 -0.00042 0.00001 0.00381 -0.00105 0.00276 0.00234 D15 -0.00206 -0.00006 0.02127 -0.00170 0.01958 0.01752 D16 -3.14148 -0.00011 0.01322 -0.00092 0.01230 -3.12917 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.147180 0.001800 NO RMS Displacement 0.044420 0.001200 NO Predicted change in Energy=-1.016841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009754 -0.043460 -0.003044 2 6 0 0.006405 -0.008467 1.503536 3 8 0 1.004566 -0.107514 2.194612 4 8 0 -1.210439 0.151707 2.012924 5 1 0 -1.148100 0.174745 2.983733 6 6 0 1.314393 -0.287636 -0.720936 7 8 0 2.416210 -0.397065 0.016912 8 1 0 2.172901 -0.310938 0.973349 9 8 0 1.352725 -0.372477 -1.925348 10 1 0 -0.717792 -0.807081 -0.331538 11 1 0 -0.413374 0.906076 -0.364509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507073 0.000000 3 O 2.421289 1.218081 0.000000 4 O 2.354541 1.328850 2.237511 0.000000 5 H 3.203792 1.886115 2.310055 0.973081 0.000000 6 C 1.525895 2.595582 2.937492 3.747238 4.472387 7 O 2.451680 2.858010 2.611313 4.175859 4.672612 8 H 2.406007 2.250843 1.702314 3.569559 3.912363 9 O 2.379045 3.701666 4.143126 4.728062 5.536484 10 H 1.091945 2.128319 3.136454 2.580403 3.484275 11 H 1.093245 2.121838 3.096291 2.618506 3.505053 6 7 8 9 10 6 C 0.000000 7 O 1.330562 0.000000 8 H 1.899521 0.990650 0.000000 9 O 1.208005 2.214493 3.013125 0.000000 10 H 2.133361 3.179858 3.210139 2.648802 0.000000 11 H 2.130062 3.138503 3.155916 2.681421 1.740305 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022564 -0.844786 0.035428 2 6 0 1.222043 0.004414 0.002484 3 8 0 1.237720 1.222394 0.002374 4 8 0 2.328555 -0.731063 -0.020881 5 1 0 3.102175 -0.140976 -0.034864 6 6 0 -1.370067 -0.129749 -0.000785 7 8 0 -1.373502 1.200808 0.000154 8 1 0 -0.437460 1.525037 0.009524 9 8 0 -2.399407 -0.761565 -0.024096 10 1 0 0.008110 -1.549796 -0.797856 11 1 0 0.003774 -1.458129 0.940028 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1619276 1.7711634 1.3875481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5629561815 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022564 -0.844786 0.035428 2 C 2 1.9255 1.100 1.222043 0.004414 0.002484 3 O 3 1.7500 1.100 1.237720 1.222394 0.002374 4 O 4 1.7500 1.100 2.328555 -0.731063 -0.020881 5 H 5 1.4430 1.100 3.102175 -0.140976 -0.034864 6 C 6 1.9255 1.100 -1.370067 -0.129749 -0.000785 7 O 7 1.7500 1.100 -1.373502 1.200808 0.000154 8 H 8 1.4430 1.100 -0.437460 1.525037 0.009524 9 O 9 1.7500 1.100 -2.399407 -0.761565 -0.024096 10 H 10 1.4430 1.100 0.008110 -1.549796 -0.797856 11 H 11 1.4430 1.100 0.003774 -1.458129 0.940028 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.88D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002384 0.000046 0.000095 Ang= 0.27 deg. 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= 3709632. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 810 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 915 659. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -417.816147969 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156962 -0.000145405 -0.000428131 2 6 0.000200546 0.000221151 0.000440273 3 8 -0.000239300 -0.000025766 -0.000037551 4 8 0.000138523 -0.000076752 -0.000090433 5 1 -0.000027017 0.000003217 -0.000004855 6 6 -0.000619428 0.000107359 0.000696781 7 8 0.000368392 -0.000059749 -0.000071157 8 1 -0.000104601 0.000028909 -0.000021379 9 8 0.000138724 0.000006366 -0.000533015 10 1 0.000005684 -0.000011834 0.000005403 11 1 -0.000018485 -0.000047497 0.000044065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696781 RMS 0.000243138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535179 RMS 0.000140654 Search for a local minimum. Step number 13 out of a maximum of 50 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 7 8 9 10 11 12 13 DE= -2.86D-06 DEPred=-1.02D-05 R= 2.81D-01 Trust test= 2.81D-01 RLast= 2.65D-01 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00022 0.00978 0.02469 0.03820 0.04410 Eigenvalues --- 0.05343 0.06113 0.06575 0.11078 0.14880 Eigenvalues --- 0.15619 0.19593 0.23687 0.24684 0.27285 Eigenvalues --- 0.29823 0.33708 0.34306 0.34840 0.38178 Eigenvalues --- 0.41722 0.53112 0.55860 0.59511 0.80734 Eigenvalues --- 0.92687 1.18215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.11571613D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31604 0.41588 -0.73192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03554496 RMS(Int)= 0.00051783 Iteration 2 RMS(Cart)= 0.00079298 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00031 -0.00020 0.00057 0.00037 2.84833 R2 2.88352 -0.00023 -0.00007 -0.00068 -0.00075 2.88277 R3 2.06348 -0.00000 0.00143 0.00001 0.00145 2.06492 R4 2.06593 -0.00004 -0.00151 0.00005 -0.00146 2.06447 R5 2.30184 -0.00022 -0.00043 0.00006 -0.00037 2.30147 R6 2.51116 -0.00015 0.00092 -0.00062 0.00030 2.51146 R7 1.83886 -0.00001 -0.00005 0.00001 -0.00004 1.83882 R8 2.51440 0.00017 0.00040 0.00001 0.00041 2.51481 R9 2.28280 0.00054 0.00010 0.00036 0.00045 2.28325 R10 1.87206 0.00001 -0.00004 0.00011 0.00007 1.87213 A1 2.05413 0.00017 0.00108 -0.00019 0.00087 2.05499 A2 1.90067 -0.00002 -0.00606 -0.00007 -0.00614 1.89453 A3 1.89054 -0.00011 0.00681 -0.00060 0.00620 1.89674 A4 1.88520 -0.00005 -0.00413 0.00050 -0.00366 1.88154 A5 1.87949 -0.00002 0.00341 -0.00004 0.00336 1.88284 A6 1.84267 0.00001 -0.00126 0.00048 -0.00076 1.84191 A7 2.18225 0.00021 0.00148 -0.00023 0.00124 2.18350 A8 1.95647 -0.00019 -0.00105 -0.00005 -0.00110 1.95537 A9 2.14445 -0.00002 -0.00042 0.00029 -0.00013 2.14432 A10 1.90353 0.00005 -0.00043 0.00040 -0.00003 1.90350 A11 2.06106 0.00015 0.00054 0.00014 0.00068 2.06174 A12 2.10348 0.00006 -0.00059 0.00030 -0.00029 2.10319 A13 2.11863 -0.00021 0.00008 -0.00044 -0.00037 2.11826 A14 1.90166 -0.00020 0.00049 -0.00070 -0.00021 1.90144 D1 0.05351 -0.00004 -0.05927 -0.00049 -0.05977 -0.00625 D2 -3.09319 0.00001 -0.05571 0.00055 -0.05516 3.13483 D3 2.20531 0.00000 -0.06927 -0.00002 -0.06928 2.13603 D4 -0.94140 0.00005 -0.06570 0.00102 -0.06467 -1.00607 D5 -2.08204 -0.00005 -0.07031 0.00020 -0.07012 -2.15216 D6 1.05444 0.00000 -0.06674 0.00123 -0.06552 0.98892 D7 -0.05063 0.00005 0.05423 0.00046 0.05470 0.00407 D8 3.09602 0.00007 0.04748 0.00130 0.04879 -3.13838 D9 -2.21023 -0.00001 0.06515 0.00028 0.06543 -2.14480 D10 0.93642 0.00001 0.05840 0.00112 0.05951 0.99593 D11 2.09055 0.00001 0.06696 -0.00051 0.06645 2.15700 D12 -1.04598 0.00003 0.06020 0.00033 0.06054 -0.98544 D13 -3.13426 -0.00002 -0.00708 -0.00069 -0.00777 3.14115 D14 0.00234 0.00003 -0.00360 0.00032 -0.00328 -0.00094 D15 0.01752 0.00001 -0.01790 -0.00001 -0.01790 -0.00037 D16 -3.12917 -0.00001 -0.01107 -0.00085 -0.01193 -3.14110 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.118365 0.001800 NO RMS Displacement 0.035551 0.001200 NO Predicted change in Energy=-4.778250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010912 -0.055019 -0.002224 2 6 0 0.006791 -0.009153 1.504244 3 8 0 1.000364 -0.135350 2.197165 4 8 0 -1.205589 0.189028 2.011316 5 1 0 -1.144345 0.210700 2.982205 6 6 0 1.317196 -0.268166 -0.721832 7 8 0 2.415707 -0.406446 0.016493 8 1 0 2.169717 -0.343114 0.974064 9 8 0 1.361117 -0.309841 -1.928560 10 1 0 -0.692995 -0.848217 -0.317842 11 1 0 -0.449309 0.873468 -0.375338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507269 0.000000 3 O 2.422074 1.217888 0.000000 4 O 2.353966 1.329009 2.237406 0.000000 5 H 3.203450 1.886218 2.309937 0.973060 0.000000 6 C 1.525497 2.596086 2.939144 3.747476 4.473074 7 O 2.452005 2.859041 2.613813 4.177043 4.674429 8 H 2.406507 2.251859 1.704855 3.570960 3.914377 9 O 2.378691 3.702533 4.145141 4.728581 5.537501 10 H 1.092710 2.124553 3.114627 2.600694 3.495044 11 H 1.092472 2.125999 3.120422 2.595483 3.492195 6 7 8 9 10 6 C 0.000000 7 O 1.330778 0.000000 8 H 1.899598 0.990688 0.000000 9 O 1.208245 2.214661 3.013331 0.000000 10 H 2.130854 3.157684 3.181080 2.665265 0.000000 11 H 2.131649 3.162282 3.187515 2.662773 1.739795 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022706 -0.844631 -0.003777 2 6 0 1.222337 0.004911 -0.000938 3 8 0 1.239301 1.222680 -0.001783 4 8 0 2.328538 -0.731679 0.003307 5 1 0 3.102794 -0.142297 0.004593 6 6 0 -1.370260 -0.129635 0.000395 7 8 0 -1.374422 1.201137 0.001523 8 1 0 -0.438409 1.525697 -0.000335 9 8 0 -2.399947 -0.761775 0.001702 10 1 0 0.005341 -1.499528 -0.878042 11 1 0 0.006281 -1.510644 0.861718 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1614843 1.7703929 1.3867579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5216623780 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022706 -0.844631 -0.003777 2 C 2 1.9255 1.100 1.222337 0.004911 -0.000938 3 O 3 1.7500 1.100 1.239301 1.222680 -0.001783 4 O 4 1.7500 1.100 2.328538 -0.731679 0.003307 5 H 5 1.4430 1.100 3.102794 -0.142297 0.004593 6 C 6 1.9255 1.100 -1.370260 -0.129635 0.000395 7 O 7 1.7500 1.100 -1.374422 1.201137 0.001523 8 H 8 1.4430 1.100 -0.438409 1.525697 -0.000335 9 O 9 1.7500 1.100 -2.399947 -0.761775 0.001702 10 H 10 1.4430 1.100 0.005341 -1.499528 -0.878042 11 H 11 1.4430 1.100 0.006281 -1.510644 0.861718 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001977 -0.000031 0.000052 Ang= -0.23 deg. 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= 3696300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 841 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 911 656. Error on total polarization charges = 0.00982 SCF Done: E(RB3LYP) = -417.816156326 A.U. after 9 cycles NFock= 9 Conv=0.73D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118160 -0.000188039 -0.000359477 2 6 -0.000095777 0.000230180 0.000336670 3 8 0.000004884 -0.000059417 -0.000150805 4 8 0.000142042 -0.000076058 -0.000056305 5 1 -0.000027443 0.000001773 0.000002145 6 6 -0.000393568 0.000025032 0.000316141 7 8 0.000116498 -0.000020398 0.000096723 8 1 -0.000045439 0.000017281 -0.000114873 9 8 0.000145814 0.000010378 -0.000170994 10 1 0.000008845 0.000002119 0.000029916 11 1 0.000025984 0.000057150 0.000070859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393568 RMS 0.000152271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227332 RMS 0.000096060 Search for a local minimum. Step number 14 out of a maximum of 50 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 10 11 12 13 14 DE= -8.36D-06 DEPred=-4.78D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.7278D+00 6.4849D-01 Trust test= 1.75D+00 RLast= 2.16D-01 DXMaxT set to 1.03D+00 ITU= 1 0 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00027 0.00963 0.02481 0.03889 0.04457 Eigenvalues --- 0.05409 0.06125 0.06584 0.11188 0.15029 Eigenvalues --- 0.15781 0.20252 0.23708 0.24789 0.27407 Eigenvalues --- 0.29681 0.33978 0.34303 0.34842 0.36674 Eigenvalues --- 0.42474 0.53105 0.56243 0.62321 0.80957 Eigenvalues --- 0.92733 1.15141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.15215937D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63455 -0.71190 -0.44626 0.52361 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00940591 RMS(Int)= 0.00003742 Iteration 2 RMS(Cart)= 0.00005056 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84833 0.00014 0.00037 0.00026 0.00063 2.84896 R2 2.88277 -0.00022 -0.00057 -0.00010 -0.00067 2.88211 R3 2.06492 -0.00001 -0.00035 -0.00008 -0.00043 2.06449 R4 2.06447 0.00001 0.00039 0.00003 0.00042 2.06489 R5 2.30147 -0.00008 -0.00004 -0.00002 -0.00006 2.30141 R6 2.51146 -0.00014 -0.00035 -0.00006 -0.00041 2.51105 R7 1.83882 0.00000 0.00001 0.00001 0.00002 1.83884 R8 2.51481 0.00005 0.00020 0.00005 0.00025 2.51506 R9 2.28325 0.00018 0.00022 0.00003 0.00024 2.28349 R10 1.87213 -0.00010 -0.00008 -0.00002 -0.00010 1.87203 A1 2.05499 -0.00023 -0.00071 0.00006 -0.00063 2.05437 A2 1.89453 0.00006 0.00139 0.00023 0.00164 1.89617 A3 1.89674 -0.00000 -0.00182 -0.00058 -0.00239 1.89435 A4 1.88154 0.00008 0.00119 0.00033 0.00154 1.88308 A5 1.88284 0.00009 -0.00086 -0.00012 -0.00097 1.88188 A6 1.84191 0.00001 0.00093 0.00008 0.00100 1.84291 A7 2.18350 -0.00019 -0.00046 -0.00012 -0.00059 2.18291 A8 1.95537 0.00007 0.00011 0.00007 0.00018 1.95555 A9 2.14432 0.00012 0.00035 0.00005 0.00040 2.14472 A10 1.90350 0.00005 0.00026 0.00017 0.00043 1.90393 A11 2.06174 -0.00010 -0.00027 0.00011 -0.00015 2.06159 A12 2.10319 0.00021 0.00059 0.00006 0.00066 2.10385 A13 2.11826 -0.00010 -0.00034 -0.00017 -0.00051 2.11774 A14 1.90144 -0.00014 -0.00042 0.00001 -0.00041 1.90104 D1 -0.00625 -0.00004 0.01568 -0.00014 0.01555 0.00929 D2 3.13483 0.00002 0.01534 -0.00014 0.01520 -3.13315 D3 2.13603 -0.00004 0.01800 0.00055 0.01854 2.15457 D4 -1.00607 0.00002 0.01766 0.00055 0.01820 -0.98787 D5 -2.15216 0.00001 0.01885 0.00047 0.01933 -2.13284 D6 0.98892 0.00006 0.01851 0.00046 0.01899 1.00790 D7 0.00407 0.00002 -0.01413 0.00102 -0.01311 -0.00905 D8 -3.13838 0.00004 -0.01198 0.00065 -0.01133 3.13347 D9 -2.14480 0.00003 -0.01653 0.00038 -0.01615 -2.16095 D10 0.99593 0.00005 -0.01438 0.00001 -0.01437 0.98156 D11 2.15700 -0.00007 -0.01777 0.00018 -0.01759 2.13941 D12 -0.98544 -0.00005 -0.01562 -0.00019 -0.01581 -1.00126 D13 3.14115 -0.00003 0.00123 0.00035 0.00158 -3.14045 D14 -0.00094 0.00003 0.00090 0.00035 0.00125 0.00031 D15 -0.00037 -0.00000 0.00436 -0.00075 0.00360 0.00323 D16 -3.14110 -0.00003 0.00218 -0.00038 0.00181 -3.13930 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.029904 0.001800 NO RMS Displacement 0.009406 0.001200 NO Predicted change in Energy=-3.268150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010778 -0.052231 -0.002855 2 6 0 0.007011 -0.008447 1.504006 3 8 0 1.002251 -0.127008 2.195826 4 8 0 -1.206551 0.178693 2.011876 5 1 0 -1.145225 0.200914 2.982757 6 6 0 1.316113 -0.273381 -0.721547 7 8 0 2.415365 -0.404723 0.017180 8 1 0 2.169470 -0.334770 0.974262 9 8 0 1.359739 -0.325665 -1.928000 10 1 0 -0.699975 -0.837805 -0.321289 11 1 0 -0.439678 0.882313 -0.372525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507603 0.000000 3 O 2.421986 1.217856 0.000000 4 O 2.354218 1.328791 2.237431 0.000000 5 H 3.203894 1.886315 2.310508 0.973070 0.000000 6 C 1.525144 2.595578 2.937856 3.746973 4.472696 7 O 2.451698 2.857946 2.611611 4.175819 4.673248 8 H 2.405841 2.250188 1.702287 3.569006 3.912571 9 O 2.378921 3.702590 4.144056 4.728937 5.537840 10 H 1.092483 2.125880 3.120684 2.594907 3.491977 11 H 1.092695 2.124701 3.113569 2.601642 3.495714 6 7 8 9 10 6 C 0.000000 7 O 1.330911 0.000000 8 H 1.899409 0.990638 0.000000 9 O 1.208373 2.214571 3.013117 0.000000 10 H 2.131524 3.163458 3.188293 2.661998 0.000000 11 H 2.130785 3.155884 3.178487 2.667699 1.740455 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022889 -0.845239 0.006237 2 6 0 1.222235 0.004760 0.000423 3 8 0 1.238218 1.222511 0.000263 4 8 0 2.328548 -0.731270 -0.003585 5 1 0 3.102827 -0.141907 -0.006199 6 6 0 -1.369848 -0.129890 -0.000137 7 8 0 -1.373305 1.201017 0.000170 8 1 0 -0.437035 1.524683 0.001774 9 8 0 -2.400296 -0.761021 -0.004338 10 1 0 0.006381 -1.513424 -0.857587 11 1 0 0.005512 -1.497028 0.882791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1634802 1.7708907 1.3871779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5509327151 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022889 -0.845239 0.006237 2 C 2 1.9255 1.100 1.222235 0.004760 0.000423 3 O 3 1.7500 1.100 1.238218 1.222511 0.000263 4 O 4 1.7500 1.100 2.328548 -0.731270 -0.003585 5 H 5 1.4430 1.100 3.102827 -0.141907 -0.006199 6 C 6 1.9255 1.100 -1.369848 -0.129890 -0.000137 7 O 7 1.7500 1.100 -1.373305 1.201017 0.000170 8 H 8 1.4430 1.100 -0.437035 1.524683 0.001774 9 O 9 1.7500 1.100 -2.400296 -0.761021 -0.004338 10 H 10 1.4430 1.100 0.006381 -1.513424 -0.857587 11 H 11 1.4430 1.100 0.005512 -1.497028 0.882791 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000529 0.000010 0.000024 Ang= 0.06 deg. 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= 3696300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 432 33. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 868 213. Error on total polarization charges = 0.00982 SCF Done: E(RB3LYP) = -417.816156828 A.U. after 9 cycles NFock= 9 Conv=0.37D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039564 -0.000018972 -0.000107816 2 6 -0.000055539 0.000044410 0.000093144 3 8 -0.000024980 -0.000000943 0.000049671 4 8 0.000059142 -0.000020876 -0.000022098 5 1 -0.000004235 0.000003457 -0.000004519 6 6 -0.000010688 -0.000010185 0.000101252 7 8 0.000044756 -0.000009907 -0.000101656 8 1 -0.000024192 0.000005414 0.000008862 9 8 0.000009775 0.000009901 -0.000022499 10 1 -0.000002086 0.000017624 0.000000315 11 1 -0.000031518 -0.000019924 0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107816 RMS 0.000042951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137804 RMS 0.000045858 Search for a local minimum. Step number 15 out of a maximum of 50 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 10 11 12 13 14 15 DE= -5.03D-07 DEPred=-3.27D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.70D-02 DXMaxT set to 1.03D+00 ITU= 0 1 0 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00032 0.00913 0.02483 0.03786 0.04402 Eigenvalues --- 0.05117 0.06206 0.06572 0.10586 0.14960 Eigenvalues --- 0.15496 0.20359 0.23220 0.23723 0.25626 Eigenvalues --- 0.29470 0.30842 0.34100 0.34685 0.34985 Eigenvalues --- 0.40798 0.52938 0.53419 0.63161 0.89332 Eigenvalues --- 0.92789 1.14970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.57572685D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14509 0.06996 -0.23757 0.02251 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00727549 RMS(Int)= 0.00002175 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 0.00012 0.00017 0.00011 0.00028 2.84924 R2 2.88211 0.00002 -0.00024 0.00007 -0.00016 2.88194 R3 2.06449 -0.00001 0.00029 -0.00004 0.00025 2.06474 R4 2.06489 -0.00001 -0.00029 0.00002 -0.00027 2.06463 R5 2.30141 0.00001 -0.00007 0.00005 -0.00002 2.30140 R6 2.51105 -0.00006 -0.00001 -0.00008 -0.00009 2.51096 R7 1.83884 -0.00000 -0.00001 -0.00001 -0.00001 1.83882 R8 2.51506 -0.00003 0.00009 -0.00010 -0.00001 2.51504 R9 2.28349 0.00002 0.00013 -0.00006 0.00007 2.28357 R10 1.87203 0.00001 0.00002 -0.00000 0.00002 1.87205 A1 2.05437 0.00014 0.00017 0.00007 0.00023 2.05460 A2 1.89617 -0.00003 -0.00123 -0.00005 -0.00128 1.89489 A3 1.89435 -0.00006 0.00112 0.00000 0.00112 1.89547 A4 1.88308 -0.00004 -0.00065 -0.00002 -0.00067 1.88241 A5 1.88188 -0.00002 0.00066 0.00016 0.00082 1.88270 A6 1.84291 -0.00000 -0.00010 -0.00019 -0.00028 1.84263 A7 2.18291 0.00009 0.00021 -0.00005 0.00016 2.18308 A8 1.95555 -0.00005 -0.00022 0.00004 -0.00018 1.95537 A9 2.14472 -0.00004 0.00001 0.00001 0.00002 2.14474 A10 1.90393 0.00001 0.00006 -0.00002 0.00004 1.90397 A11 2.06159 0.00012 0.00017 0.00010 0.00027 2.06187 A12 2.10385 -0.00005 -0.00002 -0.00010 -0.00012 2.10372 A13 2.11774 -0.00007 -0.00015 -0.00000 -0.00015 2.11759 A14 1.90104 -0.00004 -0.00012 -0.00004 -0.00015 1.90088 D1 0.00929 -0.00000 -0.01229 0.00017 -0.01212 -0.00283 D2 -3.13315 0.00001 -0.01125 0.00018 -0.01106 3.13897 D3 2.15457 0.00002 -0.01409 0.00015 -0.01393 2.14064 D4 -0.98787 0.00003 -0.01304 0.00016 -0.01287 -1.00075 D5 -2.13284 -0.00003 -0.01425 -0.00009 -0.01435 -2.14718 D6 1.00790 -0.00002 -0.01320 -0.00008 -0.01329 0.99462 D7 -0.00905 0.00001 0.01138 0.00000 0.01138 0.00234 D8 3.13347 0.00001 0.01020 -0.00000 0.01020 -3.13951 D9 -2.16095 -0.00001 0.01346 0.00004 0.01349 -2.14746 D10 0.98156 -0.00001 0.01228 0.00003 0.01231 0.99388 D11 2.13941 0.00002 0.01356 0.00019 0.01375 2.15316 D12 -1.00126 0.00002 0.01238 0.00018 0.01257 -0.98869 D13 -3.14045 -0.00000 -0.00161 0.00007 -0.00154 3.14119 D14 0.00031 0.00001 -0.00059 0.00008 -0.00051 -0.00020 D15 0.00323 0.00000 -0.00377 -0.00005 -0.00382 -0.00059 D16 -3.13930 0.00000 -0.00258 -0.00005 -0.00263 3.14126 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.024485 0.001800 NO RMS Displacement 0.007276 0.001200 NO Predicted change in Energy=-2.610221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010948 -0.054608 -0.002684 2 6 0 0.007000 -0.008470 1.504256 3 8 0 1.001262 -0.132403 2.196525 4 8 0 -1.205589 0.186169 2.011503 5 1 0 -1.144616 0.208259 2.982403 6 6 0 1.316717 -0.269429 -0.721683 7 8 0 2.415356 -0.406846 0.016839 8 1 0 2.168995 -0.341497 0.974138 9 8 0 1.361387 -0.312708 -1.928494 10 1 0 -0.694801 -0.846094 -0.318432 11 1 0 -0.447020 0.875517 -0.374680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507753 0.000000 3 O 2.422218 1.217847 0.000000 4 O 2.354165 1.328742 2.237389 0.000000 5 H 3.203911 1.886295 2.310508 0.973063 0.000000 6 C 1.525058 2.595817 2.938405 3.746986 4.472874 7 O 2.451816 2.858547 2.612663 4.176313 4.674005 8 H 2.405959 2.250812 1.703394 3.569647 3.913487 9 O 2.378794 3.702796 4.144632 4.728829 5.537902 10 H 1.092613 2.125166 3.116247 2.599052 3.494211 11 H 1.092553 2.125552 3.118416 2.597018 3.493119 6 7 8 9 10 6 C 0.000000 7 O 1.330904 0.000000 8 H 1.899310 0.990648 0.000000 9 O 1.208412 2.214505 3.013026 0.000000 10 H 2.131047 3.158864 3.182245 2.665466 0.000000 11 H 2.131217 3.160845 3.184960 2.663936 1.740260 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022941 -0.845053 -0.001781 2 6 0 1.222420 0.004883 -0.000190 3 8 0 1.238749 1.222621 -0.000358 4 8 0 2.328479 -0.731450 0.001201 5 1 0 3.102959 -0.142356 0.001823 6 6 0 -1.369897 -0.129855 0.000067 7 8 0 -1.373825 1.201043 0.000230 8 1 0 -0.437610 1.524902 -0.000402 9 8 0 -2.400256 -0.761219 0.001073 10 1 0 0.005868 -1.502861 -0.873711 11 1 0 0.006105 -1.507506 0.866543 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1627733 1.7706255 1.3869684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5367398911 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022941 -0.845053 -0.001781 2 C 2 1.9255 1.100 1.222420 0.004883 -0.000190 3 O 3 1.7500 1.100 1.238749 1.222621 -0.000358 4 O 4 1.7500 1.100 2.328479 -0.731450 0.001201 5 H 5 1.4430 1.100 3.102959 -0.142356 0.001823 6 C 6 1.9255 1.100 -1.369897 -0.129855 0.000067 7 O 7 1.7500 1.100 -1.373825 1.201043 0.000230 8 H 8 1.4430 1.100 -0.437610 1.524902 -0.000402 9 O 9 1.7500 1.100 -2.400256 -0.761219 0.001073 10 H 10 1.4430 1.100 0.005868 -1.502861 -0.873711 11 H 11 1.4430 1.100 0.006105 -1.507506 0.866543 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000405 -0.000006 -0.000002 Ang= -0.05 deg. 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= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 805 195. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 545 15. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -417.816157180 A.U. after 8 cycles NFock= 8 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010066 0.000000156 -0.000019545 2 6 -0.000018655 0.000004951 0.000022959 3 8 0.000007264 -0.000001973 -0.000015500 4 8 0.000009498 -0.000003761 -0.000005012 5 1 -0.000002123 0.000000981 0.000000852 6 6 -0.000002624 -0.000004871 -0.000019694 7 8 -0.000011483 -0.000000498 0.000023801 8 1 0.000004176 0.000001469 -0.000016412 9 8 0.000005560 0.000001470 0.000021502 10 1 -0.000002381 0.000004157 0.000000899 11 1 0.000000703 -0.000002080 0.000006150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023801 RMS 0.000010707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028611 RMS 0.000009950 Search for a local minimum. Step number 16 out of a maximum of 50 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 10 11 12 13 14 15 16 DE= -3.52D-07 DEPred=-2.61D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.42D-02 DXMaxT set to 1.03D+00 ITU= 0 0 1 0 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00034 0.00902 0.02477 0.03801 0.04411 Eigenvalues --- 0.05169 0.06209 0.06568 0.10355 0.14835 Eigenvalues --- 0.15484 0.20114 0.23247 0.23726 0.25449 Eigenvalues --- 0.29679 0.30495 0.34010 0.34548 0.34883 Eigenvalues --- 0.40554 0.52679 0.53213 0.61946 0.84420 Eigenvalues --- 0.92698 1.16070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.97741438D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88282 0.19741 -0.08022 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160455 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84924 0.00000 0.00002 0.00003 0.00004 2.84928 R2 2.88194 -0.00001 -0.00003 0.00003 -0.00000 2.88194 R3 2.06474 -0.00000 -0.00006 -0.00001 -0.00007 2.06467 R4 2.06463 -0.00000 0.00007 -0.00002 0.00005 2.06468 R5 2.30140 -0.00000 -0.00000 0.00001 0.00001 2.30141 R6 2.51096 -0.00001 -0.00002 -0.00002 -0.00004 2.51092 R7 1.83882 0.00000 0.00000 0.00000 0.00000 1.83883 R8 2.51504 -0.00000 0.00002 -0.00003 -0.00001 2.51503 R9 2.28357 -0.00002 0.00001 -0.00003 -0.00002 2.28355 R10 1.87205 -0.00002 -0.00001 -0.00001 -0.00002 1.87203 A1 2.05460 -0.00003 -0.00008 0.00003 -0.00004 2.05456 A2 1.89489 0.00001 0.00028 -0.00001 0.00027 1.89516 A3 1.89547 0.00000 -0.00032 0.00001 -0.00032 1.89515 A4 1.88241 0.00001 0.00020 -0.00000 0.00020 1.88261 A5 1.88270 0.00001 -0.00017 0.00006 -0.00011 1.88258 A6 1.84263 -0.00000 0.00011 -0.00011 0.00001 1.84264 A7 2.18308 -0.00003 -0.00007 -0.00001 -0.00007 2.18300 A8 1.95537 0.00001 0.00004 0.00001 0.00004 1.95541 A9 2.14474 0.00001 0.00003 -0.00000 0.00003 2.14477 A10 1.90397 0.00000 0.00003 -0.00000 0.00003 1.90400 A11 2.06187 -0.00002 -0.00004 0.00001 -0.00003 2.06183 A12 2.10372 0.00002 0.00007 -0.00003 0.00003 2.10376 A13 2.11759 0.00000 -0.00002 0.00002 -0.00000 2.11759 A14 1.90088 -0.00000 -0.00001 0.00001 -0.00001 1.90088 D1 -0.00283 0.00000 0.00267 0.00009 0.00276 -0.00008 D2 3.13897 0.00000 0.00252 0.00004 0.00256 3.14153 D3 2.14064 -0.00000 0.00312 0.00010 0.00322 2.14386 D4 -1.00075 0.00000 0.00297 0.00005 0.00302 -0.99772 D5 -2.14718 0.00000 0.00323 -0.00003 0.00321 -2.14398 D6 0.99462 0.00000 0.00308 -0.00007 0.00301 0.99762 D7 0.00234 -0.00000 -0.00239 0.00001 -0.00238 -0.00004 D8 -3.13951 -0.00000 -0.00210 -0.00001 -0.00211 3.14156 D9 -2.14746 0.00000 -0.00288 -0.00000 -0.00288 -2.15034 D10 0.99388 0.00000 -0.00260 -0.00001 -0.00261 0.99127 D11 2.15316 -0.00001 -0.00302 0.00009 -0.00293 2.15022 D12 -0.98869 -0.00000 -0.00274 0.00008 -0.00266 -0.99135 D13 3.14119 0.00000 0.00031 0.00007 0.00038 3.14157 D14 -0.00020 0.00000 0.00016 0.00003 0.00019 -0.00001 D15 -0.00059 -0.00000 0.00074 -0.00005 0.00069 0.00010 D16 3.14126 -0.00000 0.00045 -0.00004 0.00042 -3.14151 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005241 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.988595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010893 -0.054090 -0.002745 2 6 0 0.007003 -0.008414 1.504233 3 8 0 1.001515 -0.131050 2.196380 4 8 0 -1.205802 0.184428 2.011592 5 1 0 -1.144787 0.206630 2.982489 6 6 0 1.316593 -0.270315 -0.721654 7 8 0 2.415356 -0.406508 0.016901 8 1 0 2.169088 -0.340061 0.974137 9 8 0 1.361072 -0.315481 -1.928394 10 1 0 -0.695964 -0.844247 -0.319053 11 1 0 -0.445438 0.876999 -0.374194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 O 2.422198 1.217852 0.000000 4 O 2.354199 1.328720 2.237392 0.000000 5 H 3.203952 1.886294 2.310543 0.973065 0.000000 6 C 1.525058 2.595802 2.938297 3.746986 4.472867 7 O 2.451789 2.858461 2.612461 4.176217 4.673892 8 H 2.405908 2.250690 1.703171 3.569494 3.913326 9 O 2.378810 3.702799 4.144521 4.728873 5.537932 10 H 1.092576 2.125359 3.117289 2.598080 3.493704 11 H 1.092579 2.125358 3.117321 2.598035 3.493680 6 7 8 9 10 6 C 0.000000 7 O 1.330899 0.000000 8 H 1.899294 0.990638 0.000000 9 O 1.208404 2.214491 3.013001 0.000000 10 H 2.131166 3.159872 3.183562 2.664764 0.000000 11 H 2.131152 3.159824 3.183548 2.664775 1.740256 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022951 -0.845107 -0.000017 2 6 0 1.222417 0.004861 -0.000014 3 8 0 1.238641 1.222604 -0.000073 4 8 0 2.328500 -0.731399 0.000051 5 1 0 3.102964 -0.142280 0.000031 6 6 0 -1.369886 -0.129866 0.000002 7 8 0 -1.373731 1.201027 0.000072 8 1 0 -0.437503 1.524818 0.000009 9 8 0 -2.400280 -0.761157 -0.000031 10 1 0 0.006009 -1.505231 -0.870142 11 1 0 0.006010 -1.505230 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1629950 1.7706607 1.3870004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5394660075 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022951 -0.845107 -0.000017 2 C 2 1.9255 1.100 1.222417 0.004861 -0.000014 3 O 3 1.7500 1.100 1.238641 1.222604 -0.000073 4 O 4 1.7500 1.100 2.328500 -0.731399 0.000051 5 H 5 1.4430 1.100 3.102964 -0.142280 0.000031 6 C 6 1.9255 1.100 -1.369886 -0.129866 0.000002 7 O 7 1.7500 1.100 -1.373731 1.201027 0.000072 8 H 8 1.4430 1.100 -0.437503 1.524818 0.000009 9 O 9 1.7500 1.100 -2.400280 -0.761157 -0.000031 10 H 10 1.4430 1.100 0.006009 -1.505231 -0.870142 11 H 11 1.4430 1.100 0.006010 -1.505230 0.870114 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000001 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1101 932. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 910 656. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -417.816157208 A.U. after 7 cycles NFock= 7 Conv=0.35D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004748 0.000002766 -0.000002736 2 6 -0.000001387 -0.000001029 0.000004523 3 8 -0.000002788 0.000000848 -0.000000392 4 8 0.000001555 -0.000000613 -0.000001314 5 1 -0.000001189 0.000000427 -0.000000411 6 6 0.000000944 -0.000001276 -0.000006691 7 8 -0.000001457 -0.000001337 0.000003827 8 1 0.000001568 0.000001052 -0.000001828 9 8 0.000000337 0.000000801 0.000006015 10 1 -0.000001227 -0.000000749 -0.000000767 11 1 -0.000001104 -0.000000890 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005701 RMS 0.000001526 Search for a local minimum. Step number 17 out of a maximum of 50 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 10 11 12 13 14 15 16 17 DE= -2.77D-08 DEPred=-1.99D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 9.74D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 1 0 1 1 1 1 1 0 1 1 -1 1 0 0 Eigenvalues --- 0.00035 0.00883 0.02474 0.03822 0.04413 Eigenvalues --- 0.05177 0.06129 0.06522 0.10262 0.14811 Eigenvalues --- 0.15481 0.20157 0.23222 0.23747 0.25465 Eigenvalues --- 0.29580 0.30342 0.34028 0.34542 0.34893 Eigenvalues --- 0.40711 0.52308 0.53175 0.61743 0.84348 Eigenvalues --- 0.92538 1.15656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.12006797D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00001 -0.00001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00000 0.00000 0.00001 0.00001 2.84929 R2 2.88194 0.00000 -0.00000 -0.00000 -0.00000 2.88194 R3 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R4 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R5 2.30141 -0.00000 0.00000 -0.00000 -0.00000 2.30140 R6 2.51092 -0.00000 -0.00000 -0.00000 -0.00000 2.51091 R7 1.83883 0.00000 0.00000 0.00000 0.00000 1.83883 R8 2.51503 0.00000 -0.00000 0.00000 0.00000 2.51504 R9 2.28355 -0.00001 -0.00000 -0.00001 -0.00001 2.28355 R10 1.87203 -0.00000 -0.00000 -0.00001 -0.00001 1.87203 A1 2.05456 0.00000 -0.00000 0.00001 0.00001 2.05456 A2 1.89516 -0.00000 0.00000 -0.00001 -0.00001 1.89515 A3 1.89515 -0.00000 -0.00000 -0.00000 -0.00000 1.89515 A4 1.88261 -0.00000 0.00000 -0.00000 -0.00000 1.88260 A5 1.88258 0.00000 -0.00000 0.00001 0.00001 1.88260 A6 1.84264 -0.00000 0.00000 -0.00001 -0.00001 1.84263 A7 2.18300 0.00000 -0.00000 -0.00000 -0.00000 2.18300 A8 1.95541 -0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.14477 -0.00000 0.00000 0.00000 0.00000 2.14477 A10 1.90400 0.00000 0.00000 0.00000 0.00000 1.90400 A11 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 A12 2.10376 -0.00000 0.00000 0.00000 0.00000 2.10376 A13 2.11759 0.00000 -0.00000 0.00000 0.00000 2.11759 A14 1.90088 0.00000 -0.00000 0.00001 0.00001 1.90088 D1 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D2 3.14153 0.00000 0.00000 0.00004 0.00004 3.14156 D3 2.14386 0.00000 0.00000 0.00003 0.00003 2.14389 D4 -0.99772 0.00000 0.00000 0.00003 0.00003 -0.99769 D5 -2.14398 -0.00000 0.00000 0.00002 0.00002 -2.14396 D6 0.99762 -0.00000 0.00000 0.00001 0.00001 0.99764 D7 -0.00004 -0.00000 -0.00000 0.00002 0.00002 -0.00002 D8 3.14156 -0.00000 -0.00000 0.00002 0.00002 3.14158 D9 -2.15034 -0.00000 -0.00000 0.00003 0.00003 -2.15031 D10 0.99127 -0.00000 -0.00000 0.00002 0.00002 0.99129 D11 2.15022 0.00000 -0.00000 0.00004 0.00004 2.15026 D12 -0.99135 0.00000 -0.00000 0.00003 0.00003 -0.99132 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D15 0.00010 -0.00000 0.00000 -0.00005 -0.00005 0.00005 D16 -3.14151 -0.00000 0.00000 -0.00005 -0.00005 -3.14155 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.906383D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5251 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2179 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3287 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9731 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3309 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2084 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.7175 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5846 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.5843 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.8654 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.8641 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.5753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0769 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0368 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.8863 -DE/DX = 0.0 ! ! A10 A(2,4,5) 109.0909 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.1344 -DE/DX = 0.0 ! ! A12 A(1,6,9) 120.5366 -DE/DX = 0.0 ! ! A13 A(7,6,9) 121.329 -DE/DX = 0.0 ! ! A14 A(6,7,8) 108.9122 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.9961 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 122.8341 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -57.1654 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -122.8408 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) 57.1597 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 179.9983 -DE/DX = 0.0 ! ! D9 D(10,1,6,7) -123.2053 -DE/DX = 0.0 ! ! D10 D(10,1,6,9) 56.7955 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 123.1988 -DE/DX = 0.0 ! ! D12 D(11,1,6,9) -56.8004 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 179.9987 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) -0.0008 -DE/DX = 0.0 ! ! D15 D(1,6,7,8) 0.0057 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) -179.9951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010893 -0.054090 -0.002745 2 6 0 0.007003 -0.008414 1.504233 3 8 0 1.001515 -0.131050 2.196380 4 8 0 -1.205802 0.184428 2.011592 5 1 0 -1.144787 0.206630 2.982489 6 6 0 1.316593 -0.270315 -0.721654 7 8 0 2.415356 -0.406508 0.016901 8 1 0 2.169088 -0.340061 0.974137 9 8 0 1.361072 -0.315481 -1.928394 10 1 0 -0.695964 -0.844247 -0.319053 11 1 0 -0.445438 0.876999 -0.374194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 O 2.422198 1.217852 0.000000 4 O 2.354199 1.328720 2.237392 0.000000 5 H 3.203952 1.886294 2.310543 0.973065 0.000000 6 C 1.525058 2.595802 2.938297 3.746986 4.472867 7 O 2.451789 2.858461 2.612461 4.176217 4.673892 8 H 2.405908 2.250690 1.703171 3.569494 3.913326 9 O 2.378810 3.702799 4.144521 4.728873 5.537932 10 H 1.092576 2.125359 3.117289 2.598080 3.493704 11 H 1.092579 2.125358 3.117321 2.598035 3.493680 6 7 8 9 10 6 C 0.000000 7 O 1.330899 0.000000 8 H 1.899294 0.990638 0.000000 9 O 1.208404 2.214491 3.013001 0.000000 10 H 2.131166 3.159872 3.183562 2.664764 0.000000 11 H 2.131152 3.159824 3.183548 2.664775 1.740256 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022951 -0.845107 -0.000017 2 6 0 1.222417 0.004861 -0.000014 3 8 0 1.238641 1.222604 -0.000073 4 8 0 2.328500 -0.731399 0.000051 5 1 0 3.102964 -0.142280 0.000031 6 6 0 -1.369886 -0.129866 0.000002 7 8 0 -1.373731 1.201027 0.000072 8 1 0 -0.437503 1.524818 0.000009 9 8 0 -2.400280 -0.761157 -0.000031 10 1 0 0.006009 -1.505231 -0.870142 11 1 0 0.006010 -1.505230 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1629950 1.7706607 1.3870004 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20366 -19.17705 -19.15744 -19.12630 -10.34840 Alpha occ. eigenvalues -- -10.32738 -10.22049 -1.15223 -1.12181 -1.06323 Alpha occ. eigenvalues -- -1.03756 -0.80801 -0.66961 -0.63190 -0.54479 Alpha occ. eigenvalues -- -0.53539 -0.52301 -0.51869 -0.47184 -0.46724 Alpha occ. eigenvalues -- -0.43510 -0.41201 -0.39627 -0.36485 -0.33667 Alpha occ. eigenvalues -- -0.32955 -0.30329 Alpha virt. eigenvalues -- -0.03506 -0.01606 -0.00581 0.01889 0.03658 Alpha virt. eigenvalues -- 0.04974 0.05088 0.06589 0.08056 0.08520 Alpha virt. eigenvalues -- 0.08668 0.10792 0.11287 0.12708 0.15364 Alpha virt. eigenvalues -- 0.16733 0.18133 0.18275 0.19449 0.21277 Alpha virt. eigenvalues -- 0.21573 0.21910 0.22465 0.22894 0.24019 Alpha virt. eigenvalues -- 0.25105 0.26354 0.26607 0.28247 0.28927 Alpha virt. eigenvalues -- 0.29373 0.30451 0.32036 0.32546 0.34869 Alpha virt. eigenvalues -- 0.35853 0.36831 0.38490 0.41953 0.44449 Alpha virt. eigenvalues -- 0.48996 0.50739 0.52303 0.53339 0.53549 Alpha virt. eigenvalues -- 0.53929 0.59044 0.62154 0.63636 0.64480 Alpha virt. eigenvalues -- 0.65535 0.68702 0.69398 0.72445 0.74209 Alpha virt. eigenvalues -- 0.77040 0.81208 0.84811 0.86611 0.90582 Alpha virt. eigenvalues -- 0.91625 0.98845 0.99198 1.01429 1.01650 Alpha virt. eigenvalues -- 1.04434 1.05903 1.05988 1.07989 1.10055 Alpha virt. eigenvalues -- 1.11369 1.13348 1.13599 1.16486 1.17549 Alpha virt. eigenvalues -- 1.17695 1.22447 1.26177 1.27208 1.30423 Alpha virt. eigenvalues -- 1.31365 1.37248 1.38951 1.47162 1.48528 Alpha virt. eigenvalues -- 1.52672 1.52719 1.53236 1.58209 1.58971 Alpha virt. eigenvalues -- 1.61400 1.64254 1.71373 1.71925 1.81055 Alpha virt. eigenvalues -- 1.85185 1.87093 1.87992 1.91898 1.93333 Alpha virt. eigenvalues -- 2.00809 2.01612 2.08581 2.12744 2.16156 Alpha virt. eigenvalues -- 2.17950 2.24983 2.28243 2.34347 2.35895 Alpha virt. eigenvalues -- 2.36124 2.43006 2.46647 2.52594 2.57007 Alpha virt. eigenvalues -- 2.58660 2.65710 2.67698 2.69896 2.73181 Alpha virt. eigenvalues -- 2.82817 2.82899 2.89799 2.93315 2.98028 Alpha virt. eigenvalues -- 3.11395 3.20321 3.21819 3.27599 3.32795 Alpha virt. eigenvalues -- 3.33548 3.36872 3.37124 3.41300 3.47948 Alpha virt. eigenvalues -- 3.51092 3.52276 3.58175 3.60460 3.63408 Alpha virt. eigenvalues -- 3.67989 3.75773 3.85387 3.90810 4.17975 Alpha virt. eigenvalues -- 4.27086 4.41935 4.93524 4.95715 5.01543 Alpha virt. eigenvalues -- 5.03825 5.20371 5.22113 5.38796 5.48555 Alpha virt. eigenvalues -- 5.74064 5.79348 6.07709 6.12939 6.71682 Alpha virt. eigenvalues -- 6.76224 6.77277 6.80678 6.84776 6.93153 Alpha virt. eigenvalues -- 6.94822 6.96748 6.98242 7.02211 7.05197 Alpha virt. eigenvalues -- 7.07296 7.08883 7.14592 7.20597 7.21073 Alpha virt. eigenvalues -- 7.26143 7.30930 7.37389 7.39616 23.92318 Alpha virt. eigenvalues -- 24.00170 24.11590 49.89105 49.90550 49.98341 Alpha virt. eigenvalues -- 50.01151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248223 0.076789 -0.027386 -0.094628 -0.002798 0.121939 2 C 0.076789 4.722352 0.412669 0.344791 -0.013113 0.073553 3 O -0.027386 0.412669 8.226497 -0.080057 0.020171 -0.033657 4 O -0.094628 0.344791 -0.080057 7.925471 0.278699 0.011340 5 H -0.002798 -0.013113 0.020171 0.278699 0.376788 0.000321 6 C 0.121939 0.073553 -0.033657 0.011340 0.000321 4.802699 7 O -0.055368 0.000498 -0.029003 -0.001659 0.000136 0.288317 8 H 0.048102 -0.038812 0.052755 0.002034 -0.000094 -0.023950 9 O -0.077996 0.021932 0.001785 -0.000806 0.000075 0.380284 10 H 0.428042 -0.039698 -0.000819 0.003290 -0.000256 -0.040427 11 H 0.428041 -0.039703 -0.000818 0.003289 -0.000256 -0.040423 7 8 9 10 11 1 C -0.055368 0.048102 -0.077996 0.428042 0.428041 2 C 0.000498 -0.038812 0.021932 -0.039698 -0.039703 3 O -0.029003 0.052755 0.001785 -0.000819 -0.000818 4 O -0.001659 0.002034 -0.000806 0.003290 0.003289 5 H 0.000136 -0.000094 0.000075 -0.000256 -0.000256 6 C 0.288317 -0.023950 0.380284 -0.040427 -0.040423 7 O 8.025884 0.279384 -0.046580 0.001692 0.001690 8 H 0.279384 0.307095 0.002345 -0.000172 -0.000172 9 O -0.046580 0.002345 8.244945 0.001757 0.001758 10 H 0.001692 -0.000172 0.001757 0.486027 -0.024833 11 H 0.001690 -0.000172 0.001758 -0.024833 0.486028 Mulliken charges: 1 1 C -0.092961 2 C 0.478742 3 O -0.542137 4 O -0.391764 5 H 0.340326 6 C 0.460005 7 O -0.464993 8 H 0.371485 9 O -0.529499 10 H 0.185397 11 H 0.185398 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277834 2 C 0.478742 3 O -0.542137 4 O -0.051438 6 C 0.460005 7 O -0.093508 9 O -0.529499 Electronic spatial extent (au): = 781.1291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5950 Y= -1.0936 Z= 0.0000 Tot= 6.6851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4652 YY= -43.5232 ZZ= -38.0805 XY= -1.9340 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7756 YY= -0.8335 ZZ= 4.6091 XY= -1.9340 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.1312 YYY= 0.8007 ZZZ= -0.0000 XYY= 1.3609 XXY= 8.7595 XXZ= 0.0004 XZZ= 1.5000 YZZ= -1.0256 YYZ= 0.0001 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.5650 YYYY= -221.9675 ZZZZ= -39.6954 XXXY= -12.7617 XXXZ= 0.0001 YYYX= -6.2534 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.6835 XXZZ= -117.4653 YYZZ= -41.7822 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= -0.0249 N-N= 3.025394660075D+02 E-N=-1.587059503313D+03 KE= 4.163763225577D+02 B after Tr= -0.045114 -0.196448 0.009081 Rot= 0.999136 0.031236 -0.005164 -0.026925 Ang= 4.76 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,3,A2,1,D1,0 H,4,B4,2,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 O,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.50777571 B2=1.21785175 B3=1.3287202 B4=0.97306498 B5=1.52505802 B6=1.33089903 B7=0.99063804 B8=1.20840366 B9=1.09257574 B10=1.09257929 A1=125.07692452 A2=122.88629684 A3=109.09089292 A4=117.7174601 A5=118.13443623 A6=108.91219607 A7=120.53655376 A8=108.58459814 A9=108.58428038 D1=179.99943549 D2=-0.00075166 D3=-0.0043698 D4=-0.00252374 D5=0.00566607 D6=179.99828358 D7=122.83405801 D8=-122.8408433 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\01-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom =Connectivity\\C3H4O4 malonic acid 2 (H2O)\\0,1\C,-0.0108931879,-0.054 0897074,-0.00274489\C,0.007002622,-0.0084137965,1.5042325672\O,1.00151 51,-0.1310502587,2.1963800315\O,-1.2058022313,0.1844280967,2.011592158 9\H,-1.1447874106,0.2066301775,2.982488504\C,1.3165926178,-0.270315211 7,-0.7216537394\O,2.4153561006,-0.4065077522,0.0169006789\H,2.16908802 62,-0.3400611954,0.9741366009\O,1.3610722147,-0.3154813625,-1.92839355 9\H,-0.6959635689,-0.8442474489,-0.3190533744\H,-0.4454380585,0.876998 7525,-0.3741941425\\Version=ES64L-G16RevC.01\State=1-A\HF=-417.8161572 \RMSD=3.451e-09\RMSF=2.402e-06\Dipole=-1.7764137,0.3198428,1.9129825\Q uadrupole=0.1058057,3.3453217,-3.4511274,0.4972168,0.4322352,-0.283179 7\PG=C01 [X(C3H4O4)]\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 28 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 28 minutes 31.5 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:38:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" --------------------------- C3H4O4 malonic acid 2 (H2O) --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0108931879,-0.0540897074,-0.00274489 C,0,0.007002622,-0.0084137965,1.5042325672 O,0,1.0015151,-0.1310502587,2.1963800315 O,0,-1.2058022313,0.1844280967,2.0115921589 H,0,-1.1447874106,0.2066301775,2.982488504 C,0,1.3165926178,-0.2703152117,-0.7216537394 O,0,2.4153561006,-0.4065077522,0.0169006789 H,0,2.1690880262,-0.3400611954,0.9741366009 O,0,1.3610722147,-0.3154813625,-1.928393559 H,0,-0.6959635689,-0.8442474489,-0.3190533744 H,0,-0.4454380585,0.8769987525,-0.3741941425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5251 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2179 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3287 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9731 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3309 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2084 calculate D2E/DX2 analytically ! ! R10 R(7,8) 0.9906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7175 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.5846 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.5843 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 107.8654 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.8641 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.5753 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0769 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.0368 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.8863 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 109.0909 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.1344 calculate D2E/DX2 analytically ! ! A12 A(1,6,9) 120.5366 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 121.329 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 108.9122 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0044 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 179.9961 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 122.8341 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) -57.1654 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -122.8408 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) 57.1597 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 179.9983 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,7) -123.2053 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,9) 56.7955 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) 123.1988 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,9) -56.8004 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,8) 0.0057 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,8) -179.9951 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 -0.010893 -0.054090 -0.002745 2 6 0 0.007003 -0.008414 1.504233 3 8 0 1.001515 -0.131050 2.196380 4 8 0 -1.205802 0.184428 2.011592 5 1 0 -1.144787 0.206630 2.982489 6 6 0 1.316593 -0.270315 -0.721654 7 8 0 2.415356 -0.406508 0.016901 8 1 0 2.169088 -0.340061 0.974137 9 8 0 1.361072 -0.315481 -1.928394 10 1 0 -0.695964 -0.844247 -0.319053 11 1 0 -0.445438 0.876999 -0.374194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 O 2.422198 1.217852 0.000000 4 O 2.354199 1.328720 2.237392 0.000000 5 H 3.203952 1.886294 2.310543 0.973065 0.000000 6 C 1.525058 2.595802 2.938297 3.746986 4.472867 7 O 2.451789 2.858461 2.612461 4.176217 4.673892 8 H 2.405908 2.250690 1.703171 3.569494 3.913326 9 O 2.378810 3.702799 4.144521 4.728873 5.537932 10 H 1.092576 2.125359 3.117289 2.598080 3.493704 11 H 1.092579 2.125358 3.117321 2.598035 3.493680 6 7 8 9 10 6 C 0.000000 7 O 1.330899 0.000000 8 H 1.899294 0.990638 0.000000 9 O 1.208404 2.214491 3.013001 0.000000 10 H 2.131166 3.159872 3.183562 2.664764 0.000000 11 H 2.131152 3.159824 3.183548 2.664775 1.740256 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022951 -0.845107 -0.000017 2 6 0 1.222417 0.004861 -0.000014 3 8 0 1.238641 1.222604 -0.000073 4 8 0 2.328500 -0.731399 0.000051 5 1 0 3.102964 -0.142280 0.000031 6 6 0 -1.369886 -0.129866 0.000002 7 8 0 -1.373731 1.201027 0.000072 8 1 0 -0.437503 1.524818 0.000009 9 8 0 -2.400280 -0.761157 -0.000031 10 1 0 0.006009 -1.505231 -0.870142 11 1 0 0.006010 -1.505230 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1629950 1.7706607 1.3870004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5394660075 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. 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 -0.022951 -0.845107 -0.000017 2 C 2 1.9255 1.100 1.222417 0.004861 -0.000014 3 O 3 1.7500 1.100 1.238641 1.222604 -0.000073 4 O 4 1.7500 1.100 2.328500 -0.731399 0.000051 5 H 5 1.4430 1.100 3.102964 -0.142280 0.000031 6 C 6 1.9255 1.100 -1.369886 -0.129866 0.000002 7 O 7 1.7500 1.100 -1.373731 1.201027 0.000072 8 H 8 1.4430 1.100 -0.437503 1.524818 0.000009 9 O 9 1.7500 1.100 -2.400280 -0.761157 -0.000031 10 H 10 1.4430 1.100 0.006009 -1.505231 -0.870142 11 H 11 1.4430 1.100 0.006010 -1.505230 0.870114 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199102/Gau-1592837.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 841 197. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 910 656. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -417.816157208 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.46053115D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 4.45D+01 3.28D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 1.80D+01 1.31D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 1.25D-01 7.89D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 6.91D-04 5.23D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 2.33D-06 2.09D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 5.27D-09 8.70D-06. 13 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 8.33D-12 4.43D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 1.16D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 210 with 36 vectors. Isotropic polarizability for W= 0.000000 62.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20366 -19.17705 -19.15744 -19.12630 -10.34840 Alpha occ. eigenvalues -- -10.32738 -10.22049 -1.15223 -1.12181 -1.06323 Alpha occ. eigenvalues -- -1.03756 -0.80801 -0.66961 -0.63190 -0.54479 Alpha occ. eigenvalues -- -0.53539 -0.52301 -0.51869 -0.47184 -0.46724 Alpha occ. eigenvalues -- -0.43510 -0.41201 -0.39627 -0.36485 -0.33667 Alpha occ. eigenvalues -- -0.32955 -0.30329 Alpha virt. eigenvalues -- -0.03506 -0.01606 -0.00581 0.01889 0.03658 Alpha virt. eigenvalues -- 0.04974 0.05088 0.06589 0.08056 0.08520 Alpha virt. eigenvalues -- 0.08668 0.10792 0.11287 0.12708 0.15364 Alpha virt. eigenvalues -- 0.16733 0.18133 0.18275 0.19449 0.21277 Alpha virt. eigenvalues -- 0.21573 0.21910 0.22465 0.22894 0.24019 Alpha virt. eigenvalues -- 0.25105 0.26354 0.26607 0.28247 0.28927 Alpha virt. eigenvalues -- 0.29373 0.30451 0.32036 0.32546 0.34869 Alpha virt. eigenvalues -- 0.35853 0.36831 0.38490 0.41953 0.44449 Alpha virt. eigenvalues -- 0.48996 0.50739 0.52303 0.53339 0.53549 Alpha virt. eigenvalues -- 0.53929 0.59044 0.62154 0.63636 0.64480 Alpha virt. eigenvalues -- 0.65535 0.68702 0.69398 0.72445 0.74209 Alpha virt. eigenvalues -- 0.77040 0.81208 0.84811 0.86611 0.90582 Alpha virt. eigenvalues -- 0.91625 0.98845 0.99198 1.01429 1.01650 Alpha virt. eigenvalues -- 1.04434 1.05903 1.05988 1.07989 1.10055 Alpha virt. eigenvalues -- 1.11369 1.13348 1.13599 1.16486 1.17549 Alpha virt. eigenvalues -- 1.17695 1.22447 1.26177 1.27208 1.30423 Alpha virt. eigenvalues -- 1.31365 1.37248 1.38951 1.47162 1.48528 Alpha virt. eigenvalues -- 1.52672 1.52719 1.53236 1.58209 1.58971 Alpha virt. eigenvalues -- 1.61400 1.64254 1.71373 1.71925 1.81055 Alpha virt. eigenvalues -- 1.85185 1.87093 1.87992 1.91898 1.93333 Alpha virt. eigenvalues -- 2.00809 2.01612 2.08581 2.12744 2.16156 Alpha virt. eigenvalues -- 2.17950 2.24983 2.28243 2.34347 2.35895 Alpha virt. eigenvalues -- 2.36124 2.43006 2.46647 2.52594 2.57007 Alpha virt. eigenvalues -- 2.58660 2.65710 2.67698 2.69896 2.73181 Alpha virt. eigenvalues -- 2.82817 2.82899 2.89799 2.93315 2.98028 Alpha virt. eigenvalues -- 3.11395 3.20321 3.21819 3.27599 3.32795 Alpha virt. eigenvalues -- 3.33548 3.36872 3.37124 3.41301 3.47948 Alpha virt. eigenvalues -- 3.51092 3.52276 3.58175 3.60460 3.63408 Alpha virt. eigenvalues -- 3.67989 3.75773 3.85387 3.90810 4.17975 Alpha virt. eigenvalues -- 4.27086 4.41935 4.93524 4.95715 5.01543 Alpha virt. eigenvalues -- 5.03825 5.20371 5.22113 5.38796 5.48555 Alpha virt. eigenvalues -- 5.74064 5.79348 6.07709 6.12939 6.71682 Alpha virt. eigenvalues -- 6.76224 6.77277 6.80678 6.84776 6.93153 Alpha virt. eigenvalues -- 6.94822 6.96748 6.98242 7.02211 7.05197 Alpha virt. eigenvalues -- 7.07296 7.08883 7.14592 7.20597 7.21073 Alpha virt. eigenvalues -- 7.26143 7.30930 7.37389 7.39616 23.92318 Alpha virt. eigenvalues -- 24.00170 24.11590 49.89105 49.90550 49.98341 Alpha virt. eigenvalues -- 50.01151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248223 0.076789 -0.027386 -0.094628 -0.002798 0.121939 2 C 0.076789 4.722352 0.412669 0.344791 -0.013113 0.073553 3 O -0.027386 0.412669 8.226497 -0.080057 0.020171 -0.033657 4 O -0.094628 0.344791 -0.080057 7.925471 0.278699 0.011340 5 H -0.002798 -0.013113 0.020171 0.278699 0.376788 0.000321 6 C 0.121939 0.073553 -0.033657 0.011340 0.000321 4.802699 7 O -0.055368 0.000498 -0.029003 -0.001659 0.000136 0.288317 8 H 0.048102 -0.038812 0.052755 0.002034 -0.000094 -0.023950 9 O -0.077996 0.021932 0.001785 -0.000806 0.000075 0.380284 10 H 0.428042 -0.039698 -0.000819 0.003290 -0.000256 -0.040427 11 H 0.428041 -0.039703 -0.000818 0.003289 -0.000256 -0.040423 7 8 9 10 11 1 C -0.055368 0.048102 -0.077996 0.428042 0.428041 2 C 0.000498 -0.038812 0.021932 -0.039698 -0.039703 3 O -0.029003 0.052755 0.001785 -0.000819 -0.000818 4 O -0.001659 0.002034 -0.000806 0.003290 0.003289 5 H 0.000136 -0.000094 0.000075 -0.000256 -0.000256 6 C 0.288317 -0.023950 0.380284 -0.040427 -0.040423 7 O 8.025884 0.279384 -0.046580 0.001692 0.001690 8 H 0.279384 0.307095 0.002345 -0.000172 -0.000172 9 O -0.046580 0.002345 8.244945 0.001757 0.001758 10 H 0.001692 -0.000172 0.001757 0.486027 -0.024833 11 H 0.001690 -0.000172 0.001758 -0.024833 0.486028 Mulliken charges: 1 1 C -0.092960 2 C 0.478742 3 O -0.542137 4 O -0.391764 5 H 0.340326 6 C 0.460005 7 O -0.464993 8 H 0.371485 9 O -0.529499 10 H 0.185397 11 H 0.185398 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277834 2 C 0.478742 3 O -0.542137 4 O -0.051438 6 C 0.460005 7 O -0.093508 9 O -0.529499 APT charges: 1 1 C -0.191770 2 C 1.466740 3 O -1.030172 4 O -0.884867 5 H 0.377454 6 C 1.517249 7 O -1.010951 8 H 0.602252 9 O -1.006233 10 H 0.080150 11 H 0.080147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031473 2 C 1.466740 3 O -1.030172 4 O -0.507413 6 C 1.517249 7 O -0.408698 9 O -1.006233 Electronic spatial extent (au): = 781.1291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5950 Y= -1.0936 Z= 0.0000 Tot= 6.6851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4652 YY= -43.5232 ZZ= -38.0805 XY= -1.9340 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7756 YY= -0.8335 ZZ= 4.6091 XY= -1.9340 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.1312 YYY= 0.8007 ZZZ= -0.0000 XYY= 1.3609 XXY= 8.7595 XXZ= 0.0004 XZZ= 1.5000 YZZ= -1.0256 YYZ= 0.0001 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.5651 YYYY= -221.9675 ZZZZ= -39.6954 XXXY= -12.7617 XXXZ= 0.0001 YYYX= -6.2534 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.6835 XXZZ= -117.4654 YYZZ= -41.7822 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= -0.0249 N-N= 3.025394660075D+02 E-N=-1.587059493712D+03 KE= 4.163763180833D+02 Exact polarizability: 74.818 2.724 70.144 0.000 -0.000 41.698 Approx polarizability: 77.994 4.428 85.195 0.001 -0.000 48.982 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.6576 -13.5644 -0.0005 -0.0004 -0.0004 7.4824 Low frequencies --- 56.7555 86.9696 258.0423 Diagonal vibrational polarizability: 37.9955625 21.1812623 153.8443765 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 52.4135 86.8965 258.0414 Red. masses -- 2.7149 12.3658 6.9595 Frc consts -- 0.0044 0.0550 0.2730 IR Inten -- 11.9090 4.8784 29.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.27 0.00 -0.00 0.08 0.02 0.23 0.00 2 6 0.00 -0.00 0.03 -0.00 -0.00 -0.09 0.09 0.11 -0.00 3 8 -0.00 -0.00 0.06 -0.00 -0.00 -0.52 0.33 0.09 -0.00 4 8 0.00 -0.00 -0.18 -0.00 0.00 0.27 -0.11 -0.23 0.00 5 1 0.00 -0.00 -0.28 -0.00 0.00 0.13 0.08 -0.48 -0.00 6 6 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.05 0.02 0.00 7 8 -0.00 0.00 -0.01 0.00 -0.00 0.53 -0.33 0.05 0.00 8 1 0.00 -0.00 0.07 -0.00 0.00 0.34 -0.44 0.25 0.00 9 8 0.00 0.00 -0.15 0.00 0.00 -0.35 0.09 -0.20 -0.00 10 1 0.02 -0.33 0.53 -0.02 -0.14 0.18 0.03 0.21 0.01 11 1 -0.02 0.33 0.53 0.02 0.14 0.18 0.03 0.21 -0.01 4 5 6 A A A Frequencies -- 391.2936 415.0680 462.7684 Red. masses -- 8.0565 12.1529 1.6638 Frc consts -- 0.7268 1.2336 0.2099 IR Inten -- 23.6863 2.5360 3.6122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.00 0.02 0.05 0.00 0.00 0.00 0.08 2 6 0.15 -0.23 0.00 -0.15 -0.11 0.00 -0.00 0.00 0.16 3 8 -0.06 -0.24 -0.00 -0.40 -0.11 -0.00 0.00 0.00 -0.06 4 8 0.42 0.07 -0.00 -0.20 -0.13 -0.00 -0.00 0.00 -0.03 5 1 0.16 0.41 -0.00 -0.12 -0.23 -0.00 0.00 -0.00 -0.51 6 6 -0.08 0.14 0.00 0.28 0.23 0.00 -0.00 -0.00 0.12 7 8 -0.35 0.17 -0.00 -0.03 0.25 -0.00 0.00 -0.00 -0.04 8 1 -0.40 0.26 0.00 -0.03 0.31 0.00 0.00 -0.00 0.02 9 8 -0.02 0.06 -0.00 0.55 -0.16 -0.00 -0.00 0.00 -0.06 10 1 -0.19 -0.05 0.00 -0.14 0.05 -0.00 0.02 0.49 -0.31 11 1 -0.19 -0.05 -0.00 -0.14 0.05 0.00 -0.02 -0.49 -0.31 7 8 9 A A A Frequencies -- 600.6112 626.4528 674.0801 Red. masses -- 1.4735 4.5797 2.7759 Frc consts -- 0.3132 1.0589 0.7432 IR Inten -- 161.7016 76.9334 30.4902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.25 -0.05 0.00 0.00 0.00 0.03 2 6 -0.00 -0.00 -0.06 0.12 0.09 -0.00 0.00 0.00 0.26 3 8 0.00 0.00 -0.01 -0.21 0.09 -0.00 -0.00 -0.00 -0.09 4 8 -0.00 0.00 -0.05 0.00 -0.17 0.00 0.00 -0.00 -0.13 5 1 -0.00 0.00 0.91 0.29 -0.55 0.00 0.00 0.00 0.73 6 6 -0.00 -0.00 0.16 0.11 -0.08 0.00 -0.00 0.00 -0.22 7 8 -0.00 0.00 -0.05 -0.14 -0.09 -0.00 0.00 -0.00 0.06 8 1 0.00 -0.00 0.08 -0.25 0.14 0.00 0.00 -0.00 -0.14 9 8 0.00 0.00 -0.06 -0.06 0.23 0.00 -0.00 -0.00 0.07 10 1 -0.17 0.15 -0.08 0.36 -0.04 -0.00 0.37 0.09 -0.03 11 1 0.17 -0.15 -0.08 0.36 -0.04 0.00 -0.37 -0.09 -0.03 10 11 12 A A A Frequencies -- 698.9613 844.4394 874.9359 Red. masses -- 5.1443 1.0725 6.3818 Frc consts -- 1.4807 0.4506 2.8784 IR Inten -- 37.7600 115.1815 34.6010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.27 -0.00 -0.00 0.00 0.01 -0.06 0.47 -0.00 2 6 0.16 0.03 -0.00 -0.00 -0.00 -0.00 -0.06 -0.10 -0.00 3 8 -0.21 0.05 0.00 -0.00 -0.00 -0.02 -0.02 -0.17 0.00 4 8 0.16 -0.15 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 5 1 0.36 -0.42 -0.00 -0.00 0.00 -0.01 -0.26 0.37 -0.00 6 6 -0.20 0.06 0.00 0.00 0.00 -0.04 0.14 -0.02 0.00 7 8 0.16 0.04 -0.00 -0.00 -0.00 -0.04 -0.02 -0.34 -0.00 8 1 0.35 -0.37 0.00 0.00 -0.00 1.00 -0.13 -0.08 -0.00 9 8 -0.10 -0.19 -0.00 0.00 0.00 0.03 0.06 0.16 -0.00 10 1 -0.06 0.24 0.03 0.03 0.01 -0.00 -0.13 0.39 0.06 11 1 -0.06 0.24 -0.03 -0.03 -0.01 -0.00 -0.13 0.39 -0.06 13 14 15 A A A Frequencies -- 931.3622 973.4600 1163.2056 Red. masses -- 2.8638 3.3098 2.5905 Frc consts -- 1.4636 1.8479 2.0651 IR Inten -- 13.9413 39.3869 406.4244 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.10 -0.00 0.00 0.00 0.28 0.06 -0.01 -0.00 2 6 -0.05 -0.08 0.00 0.00 -0.00 -0.25 0.21 -0.05 0.00 3 8 0.01 -0.13 0.00 0.00 -0.00 0.06 0.01 -0.09 0.00 4 8 -0.10 0.05 -0.00 -0.00 0.00 0.04 -0.16 0.18 -0.00 5 1 -0.25 0.25 -0.00 -0.00 0.00 -0.00 0.45 -0.64 0.00 6 6 -0.08 -0.01 0.00 -0.00 0.00 -0.24 -0.02 0.06 0.00 7 8 0.01 0.11 0.00 0.00 -0.00 0.05 -0.02 -0.03 0.00 8 1 0.08 -0.06 0.00 -0.00 0.00 -0.12 0.08 -0.25 -0.00 9 8 -0.09 -0.05 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.00 10 1 0.59 0.09 0.02 -0.06 0.59 -0.20 -0.32 -0.01 -0.01 11 1 0.59 0.09 -0.02 0.06 -0.59 -0.20 -0.32 -0.01 0.01 16 17 18 A A A Frequencies -- 1239.0560 1259.8125 1304.3389 Red. masses -- 1.1661 4.4204 1.4507 Frc consts -- 1.0548 4.1336 1.4541 IR Inten -- 0.0680 146.1124 4.3509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.08 -0.13 -0.00 0.13 -0.00 0.00 2 6 0.00 -0.00 -0.09 -0.04 -0.03 0.00 0.09 -0.02 0.00 3 8 0.00 0.00 0.01 0.02 0.07 -0.00 -0.02 0.06 -0.00 4 8 0.00 0.00 0.01 0.01 -0.05 0.00 -0.04 -0.05 0.00 5 1 0.00 -0.00 0.01 -0.18 0.22 -0.00 -0.44 0.51 -0.00 6 6 -0.00 0.00 0.08 -0.20 0.40 0.00 0.01 -0.01 0.00 7 8 -0.00 -0.00 -0.01 -0.04 -0.20 -0.00 -0.00 0.01 0.00 8 1 0.00 -0.00 -0.00 0.20 -0.67 -0.00 0.03 -0.07 -0.00 9 8 0.00 0.00 -0.01 0.10 0.02 0.00 -0.03 -0.01 -0.00 10 1 0.70 0.03 0.00 0.25 0.03 -0.11 -0.50 -0.04 0.01 11 1 -0.70 -0.03 0.00 0.25 0.03 0.11 -0.50 -0.04 -0.01 19 20 21 A A A Frequencies -- 1401.8341 1416.7911 1455.3952 Red. masses -- 1.4987 1.3975 1.6386 Frc consts -- 1.7352 1.6528 2.0450 IR Inten -- 336.1873 103.9052 314.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.00 -0.09 -0.06 -0.00 -0.07 -0.03 -0.00 2 6 0.13 -0.03 0.00 0.11 -0.01 0.00 0.15 -0.01 0.00 3 8 -0.01 0.03 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 0.00 4 8 -0.04 -0.00 -0.00 -0.03 -0.01 -0.00 -0.05 0.00 -0.00 5 1 -0.18 0.20 -0.00 -0.15 0.18 -0.00 -0.18 0.19 -0.00 6 6 0.00 -0.03 -0.00 0.02 -0.07 -0.00 -0.00 0.10 0.00 7 8 -0.03 0.02 0.00 -0.03 0.04 0.00 0.06 -0.06 -0.00 8 1 0.13 -0.35 -0.00 0.12 -0.34 -0.00 -0.30 0.84 0.00 9 8 0.04 0.03 0.00 0.02 0.02 0.00 -0.04 -0.05 -0.00 10 1 0.27 -0.42 0.35 0.16 0.47 -0.38 0.19 0.04 -0.04 11 1 0.27 -0.42 -0.35 0.16 0.47 0.38 0.19 0.04 0.04 22 23 24 A A A Frequencies -- 1724.8821 1778.8811 3068.2107 Red. masses -- 9.2445 7.2227 1.0617 Frc consts -- 16.2050 13.4661 5.8888 IR Inten -- 461.5825 729.4332 3.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.06 -0.02 0.00 -0.00 0.07 -0.00 2 6 0.08 0.66 -0.00 -0.02 0.18 -0.00 -0.00 0.00 -0.00 3 8 -0.03 -0.40 0.00 0.01 -0.10 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 1 -0.30 0.35 -0.00 -0.06 0.08 -0.00 -0.00 -0.00 0.00 6 6 -0.20 -0.05 -0.00 0.51 0.29 0.00 0.00 0.00 -0.00 7 8 0.03 -0.01 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.07 -0.12 0.00 0.25 -0.63 -0.00 0.00 -0.00 0.00 9 8 0.13 0.06 0.00 -0.30 -0.17 -0.00 0.00 -0.00 0.00 10 1 -0.14 -0.14 0.07 0.07 -0.06 0.04 0.02 -0.41 -0.57 11 1 -0.14 -0.14 -0.07 0.07 -0.06 -0.04 0.02 -0.41 0.57 25 26 27 A A A Frequencies -- 3100.4418 3314.2008 3716.7360 Red. masses -- 1.0993 1.0702 1.0647 Frc consts -- 6.2260 6.9258 8.6655 IR Inten -- 2.9236 967.8514 149.3392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.04 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.81 0.59 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.92 0.39 -0.00 -0.01 -0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.02 0.44 0.55 -0.01 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.02 -0.44 0.55 -0.01 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 104.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 292.835090 1019.247344 1301.182864 X 0.999984 -0.005698 0.000000 Y 0.005698 0.999984 0.000001 Z -0.000000 -0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29578 0.08498 0.06657 Rotational constants (GHZ): 6.16300 1.77066 1.38700 Zero-point vibrational energy 202375.7 (Joules/Mol) 48.36895 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.41 125.02 371.26 562.98 597.19 (Kelvin) 665.82 864.15 901.33 969.85 1005.65 1214.96 1258.84 1340.02 1400.59 1673.59 1782.73 1812.59 1876.65 2016.93 2038.45 2093.99 2481.72 2559.41 4414.47 4460.84 4768.40 5347.55 Zero-point correction= 0.077081 (Hartree/Particle) Thermal correction to Energy= 0.083683 Thermal correction to Enthalpy= 0.084627 Thermal correction to Gibbs Free Energy= 0.045507 Sum of electronic and zero-point Energies= -417.739076 Sum of electronic and thermal Energies= -417.732474 Sum of electronic and thermal Enthalpies= -417.731530 Sum of electronic and thermal Free Energies= -417.770650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.512 22.683 82.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.454 Vibrational 50.734 16.721 15.046 Vibration 1 0.596 1.977 4.724 Vibration 2 0.601 1.958 3.729 Vibration 3 0.667 1.749 1.675 Vibration 4 0.759 1.489 0.995 Vibration 5 0.778 1.438 0.909 Vibration 6 0.820 1.333 0.758 Vibration 7 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.116987D-20 -20.931864 -48.197397 Total V=0 0.333290D+15 14.522822 33.440033 Vib (Bot) 0.125776D-33 -33.900402 -78.058561 Vib (Bot) 1 0.394313D+01 0.595841 1.371976 Vib (Bot) 2 0.236735D+01 0.374262 0.861770 Vib (Bot) 3 0.753437D+00 -0.122953 -0.283110 Vib (Bot) 4 0.458389D+00 -0.338766 -0.780038 Vib (Bot) 5 0.424626D+00 -0.371993 -0.856546 Vib (Bot) 6 0.366701D+00 -0.435687 -1.003207 Vib (Bot) 7 0.248456D+00 -0.604750 -1.392489 Vib (V=0) 0.358330D+02 1.554283 3.578870 Vib (V=0) 1 0.447471D+01 0.650765 1.498441 Vib (V=0) 2 0.291957D+01 0.465319 1.071437 Vib (V=0) 3 0.140425D+01 0.147444 0.339503 Vib (V=0) 4 0.117832D+01 0.071264 0.164091 Vib (V=0) 5 0.115598D+01 0.062950 0.144947 Vib (V=0) 6 0.112006D+01 0.049240 0.113379 Vib (V=0) 7 0.105833D+01 0.024620 0.056691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.223083D+06 5.348466 12.315298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004760 0.000002787 -0.000002735 2 6 -0.000001466 -0.000001017 0.000004471 3 8 -0.000002755 0.000000844 -0.000000358 4 8 0.000001576 -0.000000624 -0.000001306 5 1 -0.000001184 0.000000430 -0.000000422 6 6 0.000000910 -0.000001276 -0.000006786 7 8 -0.000001432 -0.000001344 0.000003873 8 1 0.000001575 0.000001050 -0.000001850 9 8 0.000000329 0.000000807 0.000006085 10 1 -0.000001219 -0.000000745 -0.000000759 11 1 -0.000001095 -0.000000912 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005772 RMS 0.000001534 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 --- 0.00020 0.00497 0.01881 0.03413 0.04072 Eigenvalues --- 0.04600 0.05165 0.06240 0.08430 0.12514 Eigenvalues --- 0.15239 0.17474 0.20865 0.22501 0.24287 Eigenvalues --- 0.24902 0.28423 0.33471 0.33846 0.34234 Eigenvalues --- 0.36366 0.43344 0.49104 0.50313 0.73793 Eigenvalues --- 0.80699 0.84767 Angle between quadratic step and forces= 74.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00000 0.00000 0.00001 0.00001 2.84930 R2 2.88194 0.00000 0.00000 -0.00000 -0.00000 2.88194 R3 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R4 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R5 2.30141 -0.00000 0.00000 -0.00000 -0.00000 2.30140 R6 2.51092 -0.00000 0.00000 -0.00000 -0.00000 2.51091 R7 1.83883 0.00000 0.00000 0.00000 0.00000 1.83883 R8 2.51503 0.00000 0.00000 0.00000 0.00000 2.51504 R9 2.28355 -0.00001 0.00000 -0.00001 -0.00001 2.28354 R10 1.87203 -0.00000 0.00000 -0.00001 -0.00001 1.87202 A1 2.05456 0.00000 0.00000 0.00001 0.00001 2.05457 A2 1.89516 -0.00000 0.00000 -0.00001 -0.00001 1.89515 A3 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A4 1.88261 -0.00000 0.00000 -0.00000 -0.00000 1.88260 A5 1.88258 0.00000 0.00000 0.00002 0.00002 1.88260 A6 1.84264 -0.00000 0.00000 -0.00002 -0.00002 1.84262 A7 2.18300 0.00000 0.00000 0.00000 0.00000 2.18301 A8 1.95541 -0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.14477 -0.00000 0.00000 0.00000 0.00000 2.14477 A10 1.90400 0.00000 0.00000 0.00000 0.00000 1.90400 A11 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A12 2.10376 -0.00000 0.00000 0.00000 0.00000 2.10376 A13 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A14 1.90088 0.00000 0.00000 0.00001 0.00001 1.90089 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D3 2.14386 0.00000 0.00000 0.00008 0.00008 2.14394 D4 -0.99772 0.00000 0.00000 0.00007 0.00007 -0.99766 D5 -2.14398 -0.00000 0.00000 0.00005 0.00005 -2.14392 D6 0.99762 -0.00000 0.00000 0.00004 0.00004 0.99767 D7 -0.00004 -0.00000 0.00000 0.00004 0.00004 -0.00000 D8 3.14156 -0.00000 0.00000 0.00003 0.00003 3.14159 D9 -2.15034 -0.00000 0.00000 0.00005 0.00005 -2.15029 D10 0.99127 -0.00000 0.00000 0.00003 0.00003 0.99130 D11 2.15022 0.00000 0.00000 0.00006 0.00006 2.15028 D12 -0.99135 0.00000 0.00000 0.00004 0.00004 -0.99131 D13 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00010 -0.00000 0.00000 -0.00010 -0.00010 0.00000 D16 -3.14151 -0.00000 0.00000 -0.00008 -0.00008 -3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-3.000500D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5251 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2179 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3287 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9731 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3309 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2084 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.7175 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5846 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.5843 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.8654 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.8641 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.5753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0769 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0368 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.8863 -DE/DX = 0.0 ! ! A10 A(2,4,5) 109.0909 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.1344 -DE/DX = 0.0 ! ! A12 A(1,6,9) 120.5366 -DE/DX = 0.0 ! ! A13 A(7,6,9) 121.329 -DE/DX = 0.0 ! ! A14 A(6,7,8) 108.9122 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -180.0039 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 122.8341 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -57.1654 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -122.8408 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) 57.1597 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 179.9983 -DE/DX = 0.0 ! ! D9 D(10,1,6,7) -123.2053 -DE/DX = 0.0 ! ! D10 D(10,1,6,9) 56.7955 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 123.1988 -DE/DX = 0.0 ! ! D12 D(11,1,6,9) -56.8004 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) -180.0013 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) -0.0008 -DE/DX = 0.0 ! ! D15 D(1,6,7,8) 0.0057 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) -179.9951 -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 0.263010D+01 0.668506D+01 0.222989D+02 x -0.177641D+01 -0.451519D+01 -0.150611D+02 y 0.319843D+00 0.812960D+00 0.271174D+01 z 0.191298D+01 0.486231D+01 0.162189D+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 0.622202D+02 0.922008D+01 0.102587D+02 aniso 0.314044D+02 0.465365D+01 0.517788D+01 xx 0.684986D+02 0.101504D+02 0.112939D+02 yx -0.393202D+01 -0.582665D+00 -0.648302D+00 yy 0.423101D+02 0.626971D+01 0.697600D+01 zx -0.965278D+00 -0.143039D+00 -0.159153D+00 zy 0.123501D+01 0.183009D+00 0.203625D+00 zz 0.758519D+02 0.112401D+02 0.125063D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02351249 -0.10168767 -0.00229944 6 1.92891144 -0.36081752 2.05665832 8 4.18433735 -0.66027817 1.71046747 8 0.90721741 -0.22509407 4.34629278 1 2.23326779 -0.40113350 5.60799113 6 0.88555065 -0.22230093 -2.73444992 8 3.34396705 -0.54845639 -3.15303177 1 4.22923357 -0.66607425 -1.50774071 8 -0.59687617 -0.02560778 -4.46023441 1 -1.45093084 -1.57095463 0.25574929 1 -1.01824795 1.68906483 0.25575549 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263010D+01 0.668506D+01 0.222989D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263010D+01 0.668506D+01 0.222989D+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 0.622202D+02 0.922008D+01 0.102587D+02 aniso 0.314044D+02 0.465365D+01 0.517788D+01 xx 0.706385D+02 0.104675D+02 0.116467D+02 yx -0.384105D+01 -0.569185D+00 -0.633304D+00 yy 0.422080D+02 0.625458D+01 0.695916D+01 zx 0.330316D+01 0.489478D+00 0.544617D+00 zy -0.437965D+00 -0.648998D-01 -0.722107D-01 zz 0.738142D+02 0.109381D+02 0.121703D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\01-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H4O4 malonic acid 2 (H2O)\\0,1\C,-0.0108931879,-0.0540 897074,-0.00274489\C,0.007002622,-0.0084137965,1.5042325672\O,1.001515 1,-0.1310502587,2.1963800315\O,-1.2058022313,0.1844280967,2.0115921589 \H,-1.1447874106,0.2066301775,2.982488504\C,1.3165926178,-0.2703152117 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IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 11 minutes 6.7 seconds. Elapsed time: 0 days 0 hours 11 minutes 8.4 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:49:11 2025.