Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135315/Gau-1958969.inp" -scrdir="/scratch/webmo-1704971/135315/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1958970. 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 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C4H5O4(-1) hydrogen succinate ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 H 9 B9 8 A8 1 D7 0 O 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.54 B3 1.275 B4 1.5 B5 1.09 B6 1.09 B7 1.54 B8 1.5 B9 1.05 B10 1.275 B11 1.09 B12 1.09 A1 109.4712 A2 119.99999 A3 119.99999 A4 109.47122 A5 109.47122 A6 109.47119 A7 119.99998 A8 120. A9 120. A10 109.47119 A11 109.47119 D1 0. D2 180. D3 119.99998 D4 -119.99998 D5 180. D6 180. D7 180. D8 0. D9 59.99998 D10 -59.99998 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.54 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(2,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.275 estimate D2E/DX2 ! ! R9 R(3,5) 1.5 estimate D2E/DX2 ! ! R10 R(8,9) 1.5 estimate D2E/DX2 ! ! R11 R(8,11) 1.275 estimate D2E/DX2 ! ! R12 R(9,10) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A16 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(1,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(8,9,10) 120.0 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(13,1,2,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,8,11) 0.0 estimate D2E/DX2 ! ! D12 D(12,1,8,9) -60.0 estimate D2E/DX2 ! ! D13 D(12,1,8,11) 120.0 estimate D2E/DX2 ! ! D14 D(13,1,8,9) 60.0 estimate D2E/DX2 ! ! D15 D(13,1,8,11) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(6,2,3,4) -120.0 estimate D2E/DX2 ! ! D19 D(6,2,3,5) 60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,4) 120.0 estimate D2E/DX2 ! ! D21 D(7,2,3,5) -60.0 estimate D2E/DX2 ! ! D22 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 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 1.540001 3 6 0 1.451926 0.000000 2.053334 4 8 0 2.421028 0.000000 1.224801 5 8 0 1.726020 0.000000 3.528079 6 1 0 -0.513830 0.889981 1.903334 7 1 0 -0.513830 -0.889981 1.903334 8 6 0 -1.451926 0.000000 -0.513333 9 8 0 -1.726019 0.000000 -1.988078 10 1 0 -2.715969 0.000000 -2.338078 11 8 0 -2.421027 0.000000 0.315200 12 1 0 0.513831 -0.889981 -0.363333 13 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540001 0.000000 3 C 2.514811 1.540001 0.000000 4 O 2.713211 2.441460 1.275000 0.000000 5 O 3.927657 2.632793 1.500000 2.405852 0.000000 6 H 2.163046 1.089999 2.163046 3.140998 2.906681 7 H 2.163046 1.089999 2.163046 3.140998 2.906681 8 C 1.540000 2.514810 3.875582 4.245101 5.141241 9 O 2.632792 3.927656 5.141240 5.246007 6.507270 10 H 3.583727 4.734552 6.054408 6.251627 7.358198 11 O 2.441459 2.713210 4.245101 4.926751 5.246008 12 H 1.090000 2.163046 2.740871 2.636596 4.171877 13 H 1.090000 2.163046 2.740871 2.636596 4.171877 6 7 8 9 10 6 H 0.000000 7 H 1.779962 0.000000 8 C 2.740870 2.740870 0.000000 9 O 4.171877 4.171877 1.500000 0.000000 10 H 4.861179 4.861179 2.219797 1.050000 0.000000 11 O 2.636596 2.636596 1.275000 2.405852 2.669621 12 H 3.059760 2.488748 2.163045 2.906680 3.888868 13 H 2.488748 3.059760 2.163045 2.906680 3.888868 11 12 13 11 O 0.000000 12 H 3.140998 0.000000 13 H 3.140998 1.779962 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595687 0.405179 0.000000 2 6 0 -0.621707 -0.537983 0.000000 3 6 0 -0.138283 -2.000140 0.000000 4 8 0 1.110204 -2.258800 0.000000 5 8 0 -1.136224 -3.120012 0.000000 6 1 0 -1.223619 -0.354313 0.889981 7 1 0 -1.223619 -0.354313 -0.889981 8 6 0 0.112263 1.867335 0.000000 9 8 0 1.110204 2.987207 0.000000 10 1 0 0.780597 3.984132 0.000000 11 8 0 -1.136224 2.125996 0.000000 12 1 0 1.197599 0.221509 -0.889981 13 1 0 1.197599 0.221509 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3318853 0.8835501 0.7652794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.6056519126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.88D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -456.497605021 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.07223 -19.02536 -18.91143 -18.87171 -10.22531 Alpha occ. eigenvalues -- -10.10133 -10.07794 -10.04087 -0.95138 -0.88892 Alpha occ. eigenvalues -- -0.82372 -0.67637 -0.66561 -0.55433 -0.47447 Alpha occ. eigenvalues -- -0.39616 -0.36450 -0.36296 -0.33053 -0.29764 Alpha occ. eigenvalues -- -0.28668 -0.26384 -0.24705 -0.23512 -0.22208 Alpha occ. eigenvalues -- -0.19038 -0.18063 -0.17424 -0.07251 -0.04722 Alpha occ. eigenvalues -- -0.03212 Alpha virt. eigenvalues -- 0.07046 0.07166 0.12996 0.13858 0.14834 Alpha virt. eigenvalues -- 0.16937 0.18005 0.18038 0.18702 0.19354 Alpha virt. eigenvalues -- 0.20137 0.20229 0.21235 0.23406 0.24133 Alpha virt. eigenvalues -- 0.24634 0.25628 0.27274 0.28484 0.29840 Alpha virt. eigenvalues -- 0.29844 0.31932 0.32220 0.32828 0.34055 Alpha virt. eigenvalues -- 0.35535 0.36011 0.37028 0.37765 0.38438 Alpha virt. eigenvalues -- 0.39025 0.40175 0.40575 0.40855 0.41809 Alpha virt. eigenvalues -- 0.44666 0.45564 0.46130 0.46318 0.47211 Alpha virt. eigenvalues -- 0.50192 0.50956 0.51792 0.53792 0.54228 Alpha virt. eigenvalues -- 0.54594 0.56658 0.58759 0.62566 0.63222 Alpha virt. eigenvalues -- 0.67557 0.68634 0.71045 0.72093 0.73010 Alpha virt. eigenvalues -- 0.74236 0.77377 0.77958 0.80592 0.82041 Alpha virt. eigenvalues -- 0.83455 0.84130 0.86910 0.87102 0.87756 Alpha virt. eigenvalues -- 0.94405 0.99151 0.99466 0.99966 1.03865 Alpha virt. eigenvalues -- 1.07241 1.09914 1.11516 1.11975 1.14049 Alpha virt. eigenvalues -- 1.18428 1.20898 1.20993 1.24172 1.25348 Alpha virt. eigenvalues -- 1.26035 1.27043 1.27416 1.30320 1.31253 Alpha virt. eigenvalues -- 1.33334 1.35715 1.37393 1.38321 1.38721 Alpha virt. eigenvalues -- 1.39382 1.39504 1.42304 1.45079 1.48801 Alpha virt. eigenvalues -- 1.51249 1.52611 1.56730 1.61645 1.63605 Alpha virt. eigenvalues -- 1.65000 1.66750 1.67243 1.74104 1.78008 Alpha virt. eigenvalues -- 1.78341 1.78740 1.79130 1.82824 1.83329 Alpha virt. eigenvalues -- 1.85399 1.89699 1.95619 1.95760 1.97343 Alpha virt. eigenvalues -- 1.98374 2.07740 2.14276 2.15940 2.17175 Alpha virt. eigenvalues -- 2.20666 2.21574 2.23506 2.28230 2.33925 Alpha virt. eigenvalues -- 2.35363 2.41421 2.45768 2.46691 2.51435 Alpha virt. eigenvalues -- 2.53691 2.56351 2.61277 2.62137 2.63570 Alpha virt. eigenvalues -- 2.69983 2.70895 2.76171 2.77010 2.94378 Alpha virt. eigenvalues -- 2.94516 2.97228 2.99998 3.04348 3.08857 Alpha virt. eigenvalues -- 3.09089 3.20682 3.35168 3.40530 3.42523 Alpha virt. eigenvalues -- 3.46696 3.48465 3.49532 3.51676 3.54339 Alpha virt. eigenvalues -- 3.60396 3.61001 3.63229 3.64421 3.64856 Alpha virt. eigenvalues -- 3.68667 3.70952 3.73368 3.76037 3.83718 Alpha virt. eigenvalues -- 3.85906 3.89954 3.95822 4.07296 4.10604 Alpha virt. eigenvalues -- 4.33167 4.35230 4.39166 4.47807 4.62157 Alpha virt. eigenvalues -- 5.05451 5.14155 5.22477 5.26958 5.27965 Alpha virt. eigenvalues -- 5.35065 5.35744 5.40637 5.62012 5.68511 Alpha virt. eigenvalues -- 5.96317 6.05735 6.83547 6.90595 6.95362 Alpha virt. eigenvalues -- 6.97400 7.01469 7.02650 7.03007 7.05026 Alpha virt. eigenvalues -- 7.07410 7.13429 7.19160 7.19706 7.23882 Alpha virt. eigenvalues -- 7.24577 7.32526 7.40506 7.42313 7.43081 Alpha virt. eigenvalues -- 7.50463 7.53694 23.89681 23.98959 24.13691 Alpha virt. eigenvalues -- 24.19621 49.97949 50.05185 50.16065 50.16505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.897325 -1.340705 0.251624 -0.073959 0.033146 -0.066764 2 C -1.340705 6.460023 -0.142879 -0.018373 -0.102863 0.415145 3 C 0.251624 -0.142879 4.987201 0.343605 0.421855 -0.011523 4 O -0.073959 -0.018373 0.343605 8.334403 -0.080818 -0.000378 5 O 0.033146 -0.102863 0.421855 -0.080818 8.450658 -0.000071 6 H -0.066764 0.415145 -0.011523 -0.000378 -0.000071 0.578489 7 H -0.066764 0.415145 -0.011523 -0.000378 -0.000071 -0.032412 8 C -1.411377 0.634652 -0.136247 0.075489 -0.000929 0.006542 9 O 0.037194 -0.054033 0.007121 0.000162 0.000052 -0.000104 10 H -0.050422 0.014779 -0.000470 -0.000004 -0.000002 -0.000000 11 O 0.014351 -0.085834 0.031026 -0.000795 0.000301 -0.002939 12 H 0.439639 -0.074201 0.016466 -0.004018 0.000134 0.007686 13 H 0.439639 -0.074201 0.016466 -0.004018 0.000134 -0.006800 7 8 9 10 11 12 1 C -0.066764 -1.411377 0.037194 -0.050422 0.014351 0.439639 2 C 0.415145 0.634652 -0.054033 0.014779 -0.085834 -0.074201 3 C -0.011523 -0.136247 0.007121 -0.000470 0.031026 0.016466 4 O -0.000378 0.075489 0.000162 -0.000004 -0.000795 -0.004018 5 O -0.000071 -0.000929 0.000052 -0.000002 0.000301 0.000134 6 H -0.032412 0.006542 -0.000104 -0.000000 -0.002939 0.007686 7 H 0.578489 0.006542 -0.000104 -0.000000 -0.002939 -0.006800 8 C 0.006542 5.890387 0.187185 0.037250 0.414854 -0.038217 9 O -0.000104 0.187185 8.152815 0.214788 -0.071140 0.001515 10 H -0.000000 0.037250 0.214788 0.495665 0.011163 -0.000145 11 O -0.002939 0.414854 -0.071140 0.011163 8.163913 -0.000449 12 H -0.006800 -0.038217 0.001515 -0.000145 -0.000449 0.542189 13 H 0.007686 -0.038217 0.001515 -0.000145 -0.000449 -0.027244 13 1 C 0.439639 2 C -0.074201 3 C 0.016466 4 O -0.004018 5 O 0.000134 6 H -0.006800 7 H 0.007686 8 C -0.038217 9 O 0.001515 10 H -0.000145 11 O -0.000449 12 H -0.027244 13 H 0.542189 Mulliken charges: 1 1 C -0.102926 2 C -0.046656 3 C 0.227278 4 O -0.570918 5 O -0.721527 6 H 0.113128 7 H 0.113128 8 C 0.372087 9 O -0.476964 10 H 0.277544 11 O -0.471064 12 H 0.143445 13 H 0.143445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183963 2 C 0.179601 3 C 0.227278 4 O -0.570918 5 O -0.721527 8 C 0.372087 9 O -0.199420 11 O -0.471064 Electronic spatial extent (au): = 1382.3731 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1507 Y= 12.0589 Z= 0.0000 Tot= 12.2492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7733 YY= -91.5960 ZZ= -47.9956 XY= -3.1614 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0150 YY= -23.8077 ZZ= 19.7927 XY= -3.1614 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1127 YYY= 181.3211 ZZZ= 0.0000 XYY= 31.6712 XXY= 16.8529 XXZ= 0.0000 XZZ= 1.2006 YZZ= 5.5756 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.7341 YYYY= -1621.7655 ZZZZ= -64.7376 XXXY= -85.6540 XXXZ= -0.0000 YYYX= -113.1027 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -391.2301 XXZZ= -60.1632 YYZZ= -256.1315 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -25.7031 N-N= 3.396056519126D+02 E-N=-1.762210222907D+03 KE= 4.537942935968D+02 Symmetry A' KE= 4.335638238057D+02 Symmetry A" KE= 2.023046979108D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022019721 0.000000000 -0.009093759 2 6 0.015163091 -0.000000000 -0.001128055 3 6 0.081753484 0.000000000 0.092862852 4 8 -0.046729104 0.000000000 0.023658096 5 8 -0.041970706 0.000000000 -0.124338047 6 1 -0.001087889 -0.002973117 0.003690166 7 1 -0.001087889 0.002973117 0.003690166 8 6 -0.091751214 -0.000000000 0.030454013 9 8 -0.014153698 0.000000000 0.023507713 10 1 0.053016318 0.000000000 0.042238443 11 8 0.064119966 -0.000000000 -0.075396719 12 1 0.002373681 0.003101985 -0.005072435 13 1 0.002373681 -0.003101985 -0.005072435 ------------------------------------------------------------------- Cartesian Forces: Max 0.124338047 RMS 0.039447946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129913561 RMS 0.028752082 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00270 Eigenvalues --- 0.00369 0.04356 0.04356 0.05410 0.05410 Eigenvalues --- 0.08669 0.08669 0.12376 0.12376 0.16000 Eigenvalues --- 0.21983 0.21983 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 0.74643 0.74643 RFO step: Lambda=-9.60050759D-02 EMin= 2.36812570D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.06603896 RMS(Int)= 0.00143099 Iteration 2 RMS(Cart)= 0.00153312 RMS(Int)= 0.00005690 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00005688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005688 ClnCor: largest displacement from symmetrization is 2.92D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00156 0.00000 -0.00259 -0.00259 2.90759 R2 2.91018 -0.01752 0.00000 -0.02902 -0.02902 2.88115 R3 2.05980 0.00028 0.00000 0.00039 0.00039 2.06019 R4 2.05980 0.00028 0.00000 0.00039 0.00039 2.06019 R5 2.91018 -0.00916 0.00000 -0.01516 -0.01516 2.89502 R6 2.05980 -0.00068 0.00000 -0.00097 -0.00097 2.05883 R7 2.05980 -0.00068 0.00000 -0.00097 -0.00097 2.05883 R8 2.40940 -0.05089 0.00000 -0.03814 -0.03814 2.37126 R9 2.83459 -0.12991 0.00000 -0.19538 -0.19538 2.63921 R10 2.83459 -0.07174 0.00000 -0.10789 -0.10789 2.72670 R11 2.40940 -0.09773 0.00000 -0.07324 -0.07324 2.33616 R12 1.98421 -0.06406 0.00000 -0.08174 -0.08174 1.90247 A1 1.91063 0.01205 0.00000 0.02711 0.02703 1.93766 A2 1.91063 -0.00029 0.00000 0.00381 0.00383 1.91446 A3 1.91063 -0.00029 0.00000 0.00381 0.00383 1.91446 A4 1.91063 -0.00460 0.00000 -0.01003 -0.01022 1.90041 A5 1.91063 -0.00460 0.00000 -0.01003 -0.01022 1.90041 A6 1.91063 -0.00227 0.00000 -0.01467 -0.01478 1.89585 A7 1.91063 0.00296 0.00000 0.00768 0.00766 1.91829 A8 1.91063 0.00159 0.00000 0.00646 0.00647 1.91710 A9 1.91063 0.00159 0.00000 0.00646 0.00647 1.91710 A10 1.91063 -0.00184 0.00000 -0.00489 -0.00494 1.90569 A11 1.91063 -0.00184 0.00000 -0.00489 -0.00494 1.90569 A12 1.91063 -0.00245 0.00000 -0.01083 -0.01087 1.89976 A13 2.09439 -0.00237 0.00000 -0.00432 -0.00432 2.09007 A14 2.09439 -0.02510 0.00000 -0.04579 -0.04579 2.04860 A15 2.09440 0.02747 0.00000 0.05012 0.05012 2.14451 A16 2.09439 -0.03276 0.00000 -0.05978 -0.05978 2.03461 A17 2.09440 0.03522 0.00000 0.06427 0.06427 2.15867 A18 2.09440 -0.00246 0.00000 -0.00449 -0.00449 2.08991 A19 2.09440 -0.04395 0.00000 -0.10838 -0.10838 1.98601 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00053 0.00000 0.00267 0.00269 -1.04451 D3 1.04720 -0.00053 0.00000 -0.00267 -0.00269 1.04451 D4 1.04720 -0.00157 0.00000 -0.00665 -0.00671 1.04049 D5 3.14159 -0.00104 0.00000 -0.00398 -0.00402 3.13757 D6 -1.04720 -0.00210 0.00000 -0.00933 -0.00940 -1.05660 D7 -1.04720 0.00157 0.00000 0.00665 0.00671 -1.04049 D8 1.04720 0.00210 0.00000 0.00933 0.00940 1.05660 D9 -3.14159 0.00104 0.00000 0.00398 0.00402 -3.13757 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.04720 0.00421 0.00000 0.01512 0.01502 -1.03218 D13 2.09440 0.00421 0.00000 0.01512 0.01502 2.10942 D14 1.04720 -0.00421 0.00000 -0.01512 -0.01502 1.03218 D15 -2.09440 -0.00421 0.00000 -0.01512 -0.01502 -2.10942 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.09439 -0.00263 0.00000 -0.00962 -0.00959 -2.10399 D19 1.04720 -0.00263 0.00000 -0.00962 -0.00959 1.03761 D20 2.09439 0.00263 0.00000 0.00962 0.00959 2.10399 D21 -1.04720 0.00263 0.00000 0.00962 0.00959 -1.03761 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.129914 0.000450 NO RMS Force 0.028752 0.000300 NO Maximum Displacement 0.214539 0.001800 NO RMS Displacement 0.065876 0.001200 NO Predicted change in Energy=-4.587316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031618 0.000000 0.009989 2 6 0 0.005875 0.000000 1.548163 3 6 0 1.458567 0.000000 2.034616 4 8 0 2.394968 0.000000 1.199318 5 8 0 1.673731 0.000000 3.414550 6 1 0 -0.499747 0.886128 1.930395 7 1 0 -0.499747 -0.886128 1.930395 8 6 0 -1.467707 0.000000 -0.502046 9 8 0 -1.642329 0.000000 -1.934347 10 1 0 -2.605905 0.000000 -2.225984 11 8 0 -2.458975 0.000000 0.236658 12 1 0 0.478461 -0.885474 -0.369889 13 1 0 0.478461 0.885474 -0.369889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538631 0.000000 3 C 2.513914 1.531977 0.000000 4 O 2.702374 2.414428 1.254818 0.000000 5 O 3.807788 2.503027 1.396608 2.329686 0.000000 6 H 2.166177 1.089485 2.151994 3.114333 2.777039 7 H 2.166177 1.089485 2.151994 3.114333 2.777039 8 C 1.524641 2.524837 3.872691 4.220770 5.020793 9 O 2.524843 3.852850 5.036688 5.110736 6.293405 10 H 3.409770 4.589725 5.888348 6.061471 7.080318 11 O 2.437917 2.792048 4.310428 4.948483 5.213277 12 H 1.090208 2.164793 2.743414 2.630490 4.066291 13 H 1.090208 2.164793 2.743414 2.630490 4.066291 6 7 8 9 10 6 H 0.000000 7 H 1.772256 0.000000 8 C 2.763863 2.763863 0.000000 9 O 4.126371 4.126371 1.442906 0.000000 10 H 4.743059 4.743059 2.065782 1.006743 0.000000 11 O 2.737251 2.737251 1.236243 2.319519 2.467021 12 H 3.063784 2.499640 2.142218 2.780169 3.707083 13 H 2.499640 3.063784 2.142218 2.780169 3.707083 11 12 13 11 O 0.000000 12 H 3.127378 0.000000 13 H 3.127378 1.770949 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.691414 -0.000000 2 6 0 0.080874 -0.845090 0.000000 3 6 0 1.546713 -1.290365 0.000000 4 8 0 2.459175 -0.428981 0.000000 5 8 0 1.800722 -2.663679 0.000000 6 1 0 -0.413763 -1.241434 0.886128 7 1 0 -0.413763 -1.241434 -0.886128 8 6 0 -1.449963 1.162730 -0.000000 9 8 0 -1.664925 2.589533 -0.000000 10 1 0 -2.636345 2.853870 -0.000000 11 8 0 -2.419996 0.396353 -0.000000 12 1 0 0.499159 1.085532 -0.885474 13 1 0 0.499159 1.085532 0.885474 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4690050 0.9144066 0.7911792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 346.1441248354 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.79D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.892226 0.000000 -0.000000 -0.451590 Ang= -53.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.548961985 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019343330 0.000000000 -0.002641087 2 6 0.008321129 -0.000000000 -0.007407673 3 6 0.050838931 -0.000000000 0.093522035 4 8 -0.019841419 -0.000000000 0.003765600 5 8 -0.029672186 0.000000000 -0.097553351 6 1 -0.001653639 -0.001678953 0.002880796 7 1 -0.001653639 0.001678953 0.002880796 8 6 -0.049889515 -0.000000000 0.005127066 9 8 -0.005962637 0.000000000 0.019162036 10 1 0.029648351 -0.000000000 0.024591445 11 8 0.034172576 -0.000000000 -0.036226154 12 1 0.002517688 0.002577697 -0.004050754 13 1 0.002517688 -0.002577697 -0.004050754 ------------------------------------------------------------------- Cartesian Forces: Max 0.097553351 RMS 0.027553918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100959936 RMS 0.018786492 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.14D-02 DEPred=-4.59D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0785D-01 Trust test= 1.12D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00268 Eigenvalues --- 0.00369 0.04158 0.04280 0.05316 0.05347 Eigenvalues --- 0.08791 0.08964 0.12443 0.12570 0.15473 Eigenvalues --- 0.18853 0.22030 0.22359 0.25000 0.25000 Eigenvalues --- 0.25248 0.26151 0.28519 0.28583 0.28994 Eigenvalues --- 0.32884 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.40758 0.74154 0.80334 RFO step: Lambda=-8.10247378D-03 EMin= 2.36812570D-03 Quartic linear search produced a step of 1.22484. Iteration 1 RMS(Cart)= 0.06542296 RMS(Int)= 0.02417173 Iteration 2 RMS(Cart)= 0.02260265 RMS(Int)= 0.00013442 Iteration 3 RMS(Cart)= 0.00005870 RMS(Int)= 0.00012851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012851 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90759 -0.00176 -0.00317 -0.00571 -0.00889 2.89870 R2 2.88115 -0.01176 -0.03555 -0.00407 -0.03962 2.84153 R3 2.06019 0.00050 0.00048 0.00202 0.00250 2.06269 R4 2.06019 0.00050 0.00048 0.00202 0.00250 2.06269 R5 2.89502 0.00117 -0.01857 0.05318 0.03461 2.92963 R6 2.05883 0.00041 -0.00119 0.00521 0.00402 2.06285 R7 2.05883 0.00041 -0.00119 0.00521 0.00402 2.06285 R8 2.37126 -0.01731 -0.04671 0.03336 -0.01336 2.35790 R9 2.63921 -0.10096 -0.23931 -0.13019 -0.36950 2.26971 R10 2.72670 -0.04630 -0.13215 -0.00872 -0.14087 2.58583 R11 2.33616 -0.04905 -0.08971 0.01761 -0.07210 2.26407 R12 1.90247 -0.03550 -0.10012 0.01875 -0.08137 1.82110 A1 1.93766 0.00802 0.03311 -0.00363 0.02929 1.96696 A2 1.91446 0.00003 0.00469 -0.00458 0.00014 1.91460 A3 1.91446 0.00003 0.00469 -0.00458 0.00014 1.91460 A4 1.90041 -0.00301 -0.01252 0.00403 -0.00888 1.89153 A5 1.90041 -0.00301 -0.01252 0.00403 -0.00888 1.89153 A6 1.89585 -0.00231 -0.01811 0.00504 -0.01329 1.88256 A7 1.91829 0.00610 0.00938 0.04182 0.05103 1.96932 A8 1.91710 -0.00008 0.00792 -0.01720 -0.00945 1.90765 A9 1.91710 -0.00008 0.00792 -0.01720 -0.00945 1.90765 A10 1.90569 -0.00228 -0.00605 -0.00240 -0.00867 1.89703 A11 1.90569 -0.00228 -0.00605 -0.00240 -0.00867 1.89703 A12 1.89976 -0.00148 -0.01332 -0.00291 -0.01652 1.88324 A13 2.09007 -0.00387 -0.00529 -0.01990 -0.02520 2.06487 A14 2.04860 -0.01692 -0.05609 -0.00428 -0.06037 1.98823 A15 2.14451 0.02079 0.06139 0.02418 0.08557 2.23008 A16 2.03461 -0.02087 -0.07322 0.00487 -0.06836 1.96625 A17 2.15867 0.02052 0.07872 -0.02178 0.05694 2.21560 A18 2.08991 0.00036 -0.00550 0.01692 0.01142 2.10133 A19 1.98601 -0.02844 -0.13275 0.03581 -0.09694 1.88907 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04451 0.00096 0.00329 0.01247 0.01576 -1.02875 D3 1.04451 -0.00096 -0.00329 -0.01247 -0.01576 1.02875 D4 1.04049 -0.00139 -0.00822 0.00029 -0.00804 1.03244 D5 3.13757 -0.00043 -0.00493 0.01276 0.00771 -3.13790 D6 -1.05660 -0.00236 -0.01151 -0.01218 -0.02380 -1.08040 D7 -1.04049 0.00139 0.00822 -0.00029 0.00804 -1.03244 D8 1.05660 0.00236 0.01151 0.01218 0.02380 1.08040 D9 -3.13757 0.00043 0.00493 -0.01276 -0.00771 3.13790 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.03218 0.00311 0.01840 -0.00534 0.01287 -1.01931 D13 2.10942 0.00311 0.01840 -0.00534 0.01287 2.12228 D14 1.03218 -0.00311 -0.01840 0.00534 -0.01287 1.01931 D15 -2.10942 -0.00311 -0.01840 0.00534 -0.01287 -2.12228 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.10399 -0.00224 -0.01175 -0.00318 -0.01488 -2.11887 D19 1.03761 -0.00224 -0.01175 -0.00318 -0.01488 1.02272 D20 2.10399 0.00224 0.01175 0.00318 0.01488 2.11887 D21 -1.03761 0.00224 0.01175 0.00318 0.01488 -1.02272 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.100960 0.000450 NO RMS Force 0.018786 0.000300 NO Maximum Displacement 0.302467 0.001800 NO RMS Displacement 0.075750 0.001200 NO Predicted change in Energy=-4.150770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068346 -0.000000 0.009573 2 6 0 0.022185 0.000000 1.540828 3 6 0 1.484001 -0.000000 2.057062 4 8 0 2.407738 -0.000000 1.218261 5 8 0 1.577538 0.000000 3.254492 6 1 0 -0.487094 0.882581 1.932367 7 1 0 -0.487094 -0.882581 1.932367 8 6 0 -1.487385 0.000000 -0.487782 9 8 0 -1.567183 -0.000000 -1.853816 10 1 0 -2.498495 0.000000 -2.101488 11 8 0 -2.483675 0.000000 0.177674 12 1 0 0.435924 -0.882297 -0.388804 13 1 0 0.435924 0.882297 -0.388804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533928 0.000000 3 C 2.569434 1.550291 0.000000 4 O 2.755344 2.407263 1.247749 0.000000 5 O 3.638466 2.314254 1.201078 2.198969 0.000000 6 H 2.156718 1.091612 2.163264 3.109493 2.605700 7 H 2.156718 1.091612 2.163264 3.109493 2.605700 8 C 1.503674 2.528648 3.912207 4.252361 4.837187 9 O 2.391387 3.748292 4.960311 5.023710 5.998674 10 H 3.219038 4.429480 5.757935 5.923839 6.730570 11 O 2.421172 2.852634 4.390279 5.000874 5.095121 12 H 1.091531 2.161737 2.803422 2.692426 3.918589 13 H 1.091531 2.161737 2.803422 2.692426 3.918589 6 7 8 9 10 6 H 0.000000 7 H 1.765162 0.000000 8 C 2.763449 2.763449 0.000000 9 O 4.034937 4.034937 1.368363 0.000000 10 H 4.593111 4.593111 1.904309 0.963682 0.000000 11 O 2.800755 2.800755 1.198092 2.228656 2.279210 12 H 3.058527 2.497958 2.118339 2.633846 3.510349 13 H 2.497958 3.058527 2.118339 2.633846 3.510349 11 12 13 11 O 0.000000 12 H 3.102161 0.000000 13 H 3.102161 1.764593 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.680318 0.000000 2 6 0 0.062977 -0.852318 -0.000000 3 6 0 1.515273 -1.394758 -0.000000 4 8 0 2.453946 -0.572706 -0.000000 5 8 0 1.587261 -2.593677 -0.000000 6 1 0 -0.453260 -1.234634 0.882581 7 1 0 -0.453260 -1.234634 -0.882581 8 6 0 -1.409865 1.203112 0.000000 9 8 0 -1.465083 2.570361 0.000000 10 1 0 -2.391791 2.834742 0.000000 11 8 0 -2.417961 0.555682 0.000000 12 1 0 0.511353 1.069561 -0.882297 13 1 0 0.511353 1.069561 0.882297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6871179 0.9502037 0.8224909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.2916299403 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.75D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999690 0.000000 -0.000000 0.024882 Ang= 2.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.573291795 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007648423 0.000000000 0.008881017 2 6 -0.001038146 -0.000000000 -0.016491567 3 6 -0.006539508 -0.000000000 -0.046522715 4 8 0.009250102 -0.000000000 -0.020370541 5 8 0.004223492 0.000000000 0.077637076 6 1 -0.000791047 -0.001170617 0.002697462 7 1 -0.000791047 0.001170617 0.002697462 8 6 0.010886891 -0.000000000 -0.004605710 9 8 0.008810771 -0.000000000 -0.006829917 10 1 -0.005354903 -0.000000000 0.002889242 11 8 -0.016043794 -0.000000000 0.006676742 12 1 0.002517806 0.002517354 -0.003329276 13 1 0.002517806 -0.002517354 -0.003329276 ------------------------------------------------------------------- Cartesian Forces: Max 0.077637076 RMS 0.015878150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077730065 RMS 0.011697037 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.43D-02 DEPred=-4.15D-02 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 8.4853D-01 1.3686D+00 Trust test= 5.86D-01 RLast= 4.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00266 Eigenvalues --- 0.00369 0.03947 0.03956 0.05250 0.05288 Eigenvalues --- 0.09251 0.09261 0.12768 0.12780 0.16222 Eigenvalues --- 0.21316 0.22082 0.23649 0.25000 0.25054 Eigenvalues --- 0.25455 0.28267 0.28519 0.28682 0.32478 Eigenvalues --- 0.34812 0.34813 0.34813 0.34821 0.40602 Eigenvalues --- 0.47954 0.73718 0.84360 RFO step: Lambda=-8.82439838D-03 EMin= 2.36812570D-03 Quartic linear search produced a step of -0.21774. Iteration 1 RMS(Cart)= 0.04214362 RMS(Int)= 0.00078758 Iteration 2 RMS(Cart)= 0.00103468 RMS(Int)= 0.00022591 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022591 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 -0.00010 0.00193 -0.00363 -0.00169 2.89701 R2 2.84153 0.00222 0.00863 -0.01085 -0.00222 2.83931 R3 2.06269 0.00034 -0.00054 0.00159 0.00105 2.06374 R4 2.06269 0.00034 -0.00054 0.00159 0.00105 2.06374 R5 2.92963 0.01012 -0.00754 0.03741 0.02988 2.95950 R6 2.06285 0.00039 -0.00088 0.00208 0.00121 2.06405 R7 2.06285 0.00039 -0.00088 0.00208 0.00121 2.06405 R8 2.35790 0.02054 0.00291 0.01665 0.01956 2.37746 R9 2.26971 0.07773 0.08045 0.04214 0.12259 2.39230 R10 2.58583 0.00373 0.03067 -0.04748 -0.01681 2.56902 R11 2.26407 0.01705 0.01570 -0.00340 0.01229 2.27636 R12 1.82110 0.00443 0.01772 -0.02222 -0.00451 1.81659 A1 1.96696 0.00735 -0.00638 0.05338 0.04629 2.01325 A2 1.91460 -0.00031 -0.00003 0.01043 0.01014 1.92473 A3 1.91460 -0.00031 -0.00003 0.01043 0.01014 1.92473 A4 1.89153 -0.00252 0.00193 -0.00915 -0.00799 1.88354 A5 1.89153 -0.00252 0.00193 -0.00915 -0.00799 1.88354 A6 1.88256 -0.00211 0.00289 -0.06151 -0.05870 1.82385 A7 1.96932 0.00254 -0.01111 0.03860 0.02721 1.99653 A8 1.90765 0.00092 0.00206 0.00978 0.01181 1.91947 A9 1.90765 0.00092 0.00206 0.00978 0.01181 1.91947 A10 1.89703 -0.00159 0.00189 -0.00857 -0.00707 1.88996 A11 1.89703 -0.00159 0.00189 -0.00857 -0.00707 1.88996 A12 1.88324 -0.00141 0.00360 -0.04505 -0.04149 1.84175 A13 2.06487 -0.01254 0.00549 -0.04756 -0.04207 2.02280 A14 1.98823 0.00419 0.01315 -0.01496 -0.00181 1.98642 A15 2.23008 0.00835 -0.01863 0.06251 0.04388 2.27397 A16 1.96625 -0.00382 0.01488 -0.04362 -0.02874 1.93752 A17 2.21560 0.00571 -0.01240 0.04563 0.03323 2.24884 A18 2.10133 -0.00189 -0.00249 -0.00201 -0.00450 2.09683 A19 1.88907 -0.00759 0.02111 -0.09939 -0.07828 1.81079 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02875 0.00032 -0.00343 0.02154 0.01824 -1.01051 D3 1.02875 -0.00032 0.00343 -0.02154 -0.01824 1.01051 D4 1.03244 -0.00147 0.00175 -0.03126 -0.02973 1.00271 D5 -3.13790 -0.00116 -0.00168 -0.00972 -0.01149 3.13380 D6 -1.08040 -0.00179 0.00518 -0.05280 -0.04798 -1.12837 D7 -1.03244 0.00147 -0.00175 0.03126 0.02973 -1.00271 D8 1.08040 0.00179 -0.00518 0.05280 0.04798 1.12837 D9 3.13790 0.00116 0.00168 0.00972 0.01149 -3.13380 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.01931 0.00261 -0.00280 0.04136 0.03842 -0.98089 D13 2.12228 0.00261 -0.00280 0.04136 0.03842 2.16070 D14 1.01931 -0.00261 0.00280 -0.04136 -0.03842 0.98089 D15 -2.12228 -0.00261 0.00280 -0.04136 -0.03842 -2.16070 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.11887 -0.00172 0.00324 -0.03161 -0.02824 -2.14711 D19 1.02272 -0.00172 0.00324 -0.03161 -0.02824 0.99448 D20 2.11887 0.00172 -0.00324 0.03161 0.02824 2.14711 D21 -1.02272 0.00172 -0.00324 0.03161 0.02824 -0.99448 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.077730 0.000450 NO RMS Force 0.011697 0.000300 NO Maximum Displacement 0.131123 0.001800 NO RMS Displacement 0.042006 0.001200 NO Predicted change in Energy=-7.402349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101839 -0.000000 0.016990 2 6 0 0.034017 0.000000 1.543992 3 6 0 1.512026 -0.000000 2.061838 4 8 0 2.404841 -0.000000 1.175443 5 8 0 1.611452 0.000000 3.323879 6 1 0 -0.476295 0.869574 1.964032 7 1 0 -0.476295 -0.869574 1.964032 8 6 0 -1.511318 0.000000 -0.503457 9 8 0 -1.528996 -0.000000 -1.862811 10 1 0 -2.465636 0.000000 -2.079143 11 8 0 -2.545106 0.000000 0.114877 12 1 0 0.413591 -0.863495 -0.408873 13 1 0 0.413591 0.863495 -0.408873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533034 0.000000 3 C 2.604988 1.566101 0.000000 4 O 2.761423 2.399299 1.258100 0.000000 5 O 3.724363 2.378297 1.265952 2.290250 0.000000 6 H 2.165029 1.092251 2.172359 3.111105 2.638945 7 H 2.165029 1.092251 2.172359 3.111105 2.638945 8 C 1.502497 2.565172 3.965015 4.260869 4.939655 9 O 2.360176 3.748242 4.964946 4.970520 6.063347 10 H 3.159321 4.401747 5.741909 5.857805 6.768700 11 O 2.445227 2.948601 4.500109 5.062290 5.251159 12 H 1.092086 2.168728 2.838414 2.687147 4.014217 13 H 1.092086 2.168728 2.838414 2.687147 4.014217 6 7 8 9 10 6 H 0.000000 7 H 1.739149 0.000000 8 C 2.813527 2.813527 0.000000 9 O 4.063135 4.063135 1.359469 0.000000 10 H 4.589216 4.589216 1.842148 0.961298 0.000000 11 O 2.907837 2.907837 1.204597 2.223450 2.195459 12 H 3.070197 2.534288 2.111835 2.575501 3.438804 13 H 2.534288 3.070197 2.111835 2.575501 3.438804 11 12 13 11 O 0.000000 12 H 3.126312 0.000000 13 H 3.126312 1.726990 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.669102 0.000000 2 6 0 0.032438 -0.863588 0.000000 3 6 0 1.472107 -1.480052 0.000000 4 8 0 2.422737 -0.655967 0.000000 5 8 0 1.486089 -2.745927 0.000000 6 1 0 -0.505072 -1.248212 0.869574 7 1 0 -0.505072 -1.248212 -0.869574 8 6 0 -1.371120 1.283534 0.000000 9 8 0 -1.296970 2.640979 0.000000 10 1 0 -2.216864 2.920062 0.000000 11 8 0 -2.444301 0.736416 0.000000 12 1 0 0.543010 1.059190 -0.863495 13 1 0 0.543010 1.059190 0.863495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5455700 0.9303053 0.8043366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.7765171788 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.80D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999664 -0.000000 0.000000 0.025933 Ang= 2.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.577917240 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222597 0.000000000 0.009633009 2 6 -0.001807503 0.000000000 -0.003652089 3 6 -0.001592729 -0.000000000 0.008794595 4 8 -0.001163857 0.000000000 0.007207490 5 8 0.002390705 0.000000000 -0.017913215 6 1 0.000137226 0.000731957 0.000700170 7 1 0.000137226 -0.000731957 0.000700170 8 6 0.012907826 0.000000000 0.005274580 9 8 0.002351926 0.000000000 -0.006660900 10 1 -0.007965284 0.000000000 -0.005668590 11 8 -0.006501510 0.000000000 0.003849609 12 1 0.000664285 -0.000218869 -0.001132414 13 1 0.000664285 0.000218869 -0.001132414 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913215 RMS 0.004991955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017670580 RMS 0.003905886 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.63D-03 DEPred=-7.40D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4270D+00 6.9524D-01 Trust test= 6.25D-01 RLast= 2.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00265 Eigenvalues --- 0.00369 0.03557 0.03691 0.04634 0.05156 Eigenvalues --- 0.09376 0.09717 0.13001 0.13123 0.16137 Eigenvalues --- 0.20248 0.22054 0.23446 0.25008 0.25140 Eigenvalues --- 0.25396 0.28233 0.28606 0.28692 0.33918 Eigenvalues --- 0.34813 0.34813 0.34814 0.34933 0.42448 Eigenvalues --- 0.64302 0.76976 0.87864 RFO step: Lambda=-9.20157430D-04 EMin= 2.36812570D-03 Quartic linear search produced a step of -0.23370. Iteration 1 RMS(Cart)= 0.01693694 RMS(Int)= 0.00015049 Iteration 2 RMS(Cart)= 0.00014547 RMS(Int)= 0.00005876 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005876 ClnCor: largest displacement from symmetrization is 1.46D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89701 -0.00432 0.00040 -0.00985 -0.00945 2.88756 R2 2.83931 0.00037 0.00052 0.00231 0.00283 2.84213 R3 2.06374 0.00093 -0.00025 0.00182 0.00158 2.06532 R4 2.06374 0.00093 -0.00025 0.00182 0.00158 2.06532 R5 2.95950 -0.00098 -0.00698 -0.00028 -0.00726 2.95224 R6 2.06405 0.00079 -0.00028 0.00138 0.00110 2.06515 R7 2.06405 0.00079 -0.00028 0.00138 0.00110 2.06515 R8 2.37746 -0.00590 -0.00457 -0.00218 -0.00675 2.37071 R9 2.39230 -0.01767 -0.02865 0.00896 -0.01969 2.37262 R10 2.56902 0.01240 0.00393 0.02816 0.03209 2.60111 R11 2.27636 0.00756 -0.00287 0.01036 0.00749 2.28385 R12 1.81659 0.00904 0.00105 0.01617 0.01722 1.83381 A1 2.01325 0.00097 -0.01082 0.00997 -0.00068 2.01257 A2 1.92473 0.00021 -0.00237 0.00328 0.00097 1.92570 A3 1.92473 0.00021 -0.00237 0.00328 0.00097 1.92570 A4 1.88354 -0.00055 0.00187 -0.00427 -0.00222 1.88133 A5 1.88354 -0.00055 0.00187 -0.00427 -0.00222 1.88133 A6 1.82385 -0.00045 0.01372 -0.01025 0.00349 1.82734 A7 1.99653 -0.00313 -0.00636 -0.01255 -0.01889 1.97765 A8 1.91947 0.00126 -0.00276 0.00787 0.00504 1.92450 A9 1.91947 0.00126 -0.00276 0.00787 0.00504 1.92450 A10 1.88996 0.00058 0.00165 -0.00306 -0.00133 1.88863 A11 1.88996 0.00058 0.00165 -0.00306 -0.00133 1.88863 A12 1.84175 -0.00037 0.00970 0.00396 0.01362 1.85537 A13 2.02280 0.00378 0.00983 0.00394 0.01378 2.03658 A14 1.98642 0.00264 0.00042 0.00980 0.01023 1.99664 A15 2.27397 -0.00643 -0.01026 -0.01375 -0.02400 2.24996 A16 1.93752 0.00480 0.00672 0.01015 0.01687 1.95438 A17 2.24884 -0.00236 -0.00777 -0.00134 -0.00910 2.23973 A18 2.09683 -0.00244 0.00105 -0.00881 -0.00776 2.08907 A19 1.81079 0.00678 0.01829 0.01849 0.03678 1.84757 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01051 -0.00051 -0.00426 -0.00696 -0.01128 -1.02178 D3 1.01051 0.00051 0.00426 0.00696 0.01128 1.02178 D4 1.00271 -0.00015 0.00695 -0.00432 0.00268 1.00540 D5 3.13380 -0.00066 0.00268 -0.01128 -0.00859 3.12520 D6 -1.12837 0.00036 0.01121 0.00264 0.01396 -1.11441 D7 -1.00271 0.00015 -0.00695 0.00432 -0.00268 -1.00540 D8 1.12837 -0.00036 -0.01121 -0.00264 -0.01396 1.11441 D9 -3.13380 0.00066 -0.00268 0.01128 0.00859 -3.12520 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.98089 0.00053 -0.00898 0.00799 -0.00095 -0.98184 D13 2.16070 0.00053 -0.00898 0.00799 -0.00095 2.15975 D14 0.98089 -0.00053 0.00898 -0.00799 0.00095 0.98184 D15 -2.16070 -0.00053 0.00898 -0.00799 0.00095 -2.15975 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.14711 0.00008 0.00660 0.00076 0.00730 -2.13982 D19 0.99448 0.00008 0.00660 0.00076 0.00730 1.00177 D20 2.14711 -0.00008 -0.00660 -0.00076 -0.00730 2.13982 D21 -0.99448 -0.00008 -0.00660 -0.00076 -0.00730 -1.00177 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017671 0.000450 NO RMS Force 0.003906 0.000300 NO Maximum Displacement 0.078179 0.001800 NO RMS Displacement 0.016953 0.001200 NO Predicted change in Energy=-8.238459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098163 -0.000000 0.030604 2 6 0 0.025266 0.000000 1.553643 3 6 0 1.505249 -0.000000 2.053946 4 8 0 2.397964 -0.000000 1.172530 5 8 0 1.630421 0.000000 3.303225 6 1 0 -0.477395 0.874521 1.974150 7 1 0 -0.477395 -0.874521 1.974150 8 6 0 -1.505262 0.000000 -0.500491 9 8 0 -1.536478 -0.000000 -1.876587 10 1 0 -2.475731 0.000000 -2.120514 11 8 0 -2.541262 0.000000 0.121863 12 1 0 0.418411 -0.865321 -0.392297 13 1 0 0.418411 0.865321 -0.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528032 0.000000 3 C 2.581635 1.562259 0.000000 4 O 2.744930 2.403111 1.254526 0.000000 5 O 3.701087 2.374354 1.255534 2.264726 0.000000 6 H 2.164711 1.092832 2.168417 3.110478 2.640855 7 H 2.164711 1.092832 2.168417 3.110478 2.640855 8 C 1.503992 2.561636 3.948205 4.246666 4.929580 9 O 2.388750 3.769021 4.970029 4.977645 6.071219 10 H 3.206266 4.444594 5.768390 5.881925 6.802751 11 O 2.444804 2.938888 4.484105 5.049739 5.246332 12 H 1.092920 2.165647 2.813202 2.667601 3.984298 13 H 1.092920 2.165647 2.813202 2.667601 3.984298 6 7 8 9 10 6 H 0.000000 7 H 1.749042 0.000000 8 C 2.818713 2.818713 0.000000 9 O 4.088351 4.088351 1.376450 0.000000 10 H 4.639440 4.639440 1.888461 0.970411 0.000000 11 O 2.907800 2.907800 1.208561 2.236827 2.243334 12 H 3.070764 2.530341 2.112109 2.602592 3.480168 13 H 2.530341 3.070764 2.112109 2.602592 3.480168 11 12 13 11 O 0.000000 12 H 3.126149 0.000000 13 H 3.126149 1.730643 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.653331 -0.000000 2 6 0 0.025267 -0.874491 0.000000 3 6 0 1.470027 -1.468899 -0.000000 4 8 0 2.417557 -0.646693 -0.000000 5 8 0 1.514631 -2.723640 -0.000000 6 1 0 -0.503387 -1.261816 0.874521 7 1 0 -0.503387 -1.261816 -0.874521 8 6 0 -1.370048 1.273782 0.000000 9 8 0 -1.312738 2.649039 0.000000 10 1 0 -2.234368 2.952840 0.000000 11 8 0 -2.443913 0.719314 0.000000 12 1 0 0.542691 1.042151 -0.865321 13 1 0 0.542691 1.042151 0.865321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5728676 0.9308764 0.8053969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.7906059194 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.76D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002650 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.578721968 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003048579 0.000000000 0.003009959 2 6 -0.000632652 -0.000000000 -0.003644784 3 6 0.001313398 -0.000000000 0.005720980 4 8 0.000293094 -0.000000000 -0.000972815 5 8 -0.000618284 -0.000000000 -0.004037318 6 1 -0.000214052 -0.000292555 0.000624763 7 1 -0.000214052 0.000292555 0.000624763 8 6 -0.000155256 0.000000000 -0.000388534 9 8 0.000131439 0.000000000 -0.000112171 10 1 0.001156225 0.000000000 0.001458248 11 8 0.000382109 0.000000000 -0.000333927 12 1 0.000803306 0.000525607 -0.000974582 13 1 0.000803306 -0.000525607 -0.000974582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720980 RMS 0.001543551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079337 RMS 0.000847080 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.05D-04 DEPred=-8.24D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 1.4270D+00 2.3750D-01 Trust test= 9.77D-01 RLast= 7.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00265 Eigenvalues --- 0.00369 0.03569 0.03827 0.04575 0.05104 Eigenvalues --- 0.09036 0.09645 0.12872 0.13114 0.16765 Eigenvalues --- 0.20333 0.21804 0.23861 0.24858 0.25377 Eigenvalues --- 0.25496 0.27676 0.28671 0.28692 0.34619 Eigenvalues --- 0.34758 0.34813 0.34813 0.35060 0.45799 Eigenvalues --- 0.61387 0.76877 0.89391 RFO step: Lambda=-1.75606092D-04 EMin= 2.36812570D-03 Quartic linear search produced a step of -0.07196. Iteration 1 RMS(Cart)= 0.00768485 RMS(Int)= 0.00003751 Iteration 2 RMS(Cart)= 0.00005825 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001515 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88756 -0.00169 0.00068 -0.00840 -0.00772 2.87984 R2 2.84213 -0.00164 -0.00020 -0.00535 -0.00555 2.83658 R3 2.06532 0.00034 -0.00011 0.00151 0.00139 2.06671 R4 2.06532 0.00034 -0.00011 0.00151 0.00139 2.06671 R5 2.95224 0.00116 0.00052 0.00678 0.00730 2.95954 R6 2.06515 0.00010 -0.00008 0.00084 0.00076 2.06591 R7 2.06515 0.00010 -0.00008 0.00084 0.00076 2.06591 R8 2.37071 0.00089 0.00049 0.00170 0.00219 2.37290 R9 2.37262 -0.00408 0.00142 -0.00987 -0.00846 2.36416 R10 2.60111 -0.00138 -0.00231 0.00092 -0.00139 2.59973 R11 2.28385 -0.00050 -0.00054 0.00167 0.00113 2.28498 R12 1.83381 -0.00149 -0.00124 -0.00017 -0.00141 1.83240 A1 2.01257 0.00044 0.00005 0.00924 0.00924 2.02181 A2 1.92570 0.00031 -0.00007 0.00445 0.00436 1.93006 A3 1.92570 0.00031 -0.00007 0.00445 0.00436 1.93006 A4 1.88133 -0.00021 0.00016 -0.00136 -0.00125 1.88007 A5 1.88133 -0.00021 0.00016 -0.00136 -0.00125 1.88007 A6 1.82734 -0.00077 -0.00025 -0.01835 -0.01860 1.80874 A7 1.97765 -0.00011 0.00136 0.00023 0.00159 1.97923 A8 1.92450 0.00039 -0.00036 0.00542 0.00506 1.92957 A9 1.92450 0.00039 -0.00036 0.00542 0.00506 1.92957 A10 1.88863 -0.00013 0.00010 -0.00217 -0.00208 1.88655 A11 1.88863 -0.00013 0.00010 -0.00217 -0.00208 1.88655 A12 1.85537 -0.00044 -0.00098 -0.00750 -0.00849 1.84688 A13 2.03658 -0.00060 -0.00099 -0.00398 -0.00497 2.03161 A14 1.99664 0.00005 -0.00074 0.00219 0.00146 1.99810 A15 2.24996 0.00055 0.00173 0.00178 0.00351 2.25348 A16 1.95438 -0.00087 -0.00121 -0.00231 -0.00353 1.95086 A17 2.23973 0.00054 0.00066 0.00295 0.00361 2.24334 A18 2.08907 0.00033 0.00056 -0.00064 -0.00008 2.08899 A19 1.84757 -0.00206 -0.00265 -0.00962 -0.01227 1.83530 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02178 0.00004 0.00081 0.00132 0.00214 -1.01965 D3 1.02178 -0.00004 -0.00081 -0.00132 -0.00214 1.01965 D4 1.00540 -0.00029 -0.00019 -0.00856 -0.00877 0.99662 D5 3.12520 -0.00025 0.00062 -0.00724 -0.00663 3.11857 D6 -1.11441 -0.00032 -0.00100 -0.00988 -0.01091 -1.12532 D7 -1.00540 0.00029 0.00019 0.00856 0.00877 -0.99662 D8 1.11441 0.00032 0.00100 0.00988 0.01091 1.12532 D9 -3.12520 0.00025 -0.00062 0.00724 0.00663 -3.11857 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.98184 0.00055 0.00007 0.01125 0.01131 -0.97054 D13 2.15975 0.00055 0.00007 0.01125 0.01131 2.17106 D14 0.98184 -0.00055 -0.00007 -0.01125 -0.01131 0.97054 D15 -2.15975 -0.00055 -0.00007 -0.01125 -0.01131 -2.17106 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.13982 -0.00033 -0.00052 -0.00551 -0.00602 -2.14584 D19 1.00177 -0.00033 -0.00052 -0.00551 -0.00602 0.99575 D20 2.13982 0.00033 0.00052 0.00551 0.00602 2.14584 D21 -1.00177 0.00033 0.00052 0.00551 0.00602 -0.99575 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.019470 0.001800 NO RMS Displacement 0.007671 0.001200 NO Predicted change in Energy=-9.249407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105777 -0.000000 0.036496 2 6 0 0.023163 0.000000 1.554977 3 6 0 1.507937 -0.000000 2.053165 4 8 0 2.395076 -0.000000 1.164500 5 8 0 1.637287 0.000000 3.297519 6 1 0 -0.478475 0.872052 1.982813 7 1 0 -0.478475 -0.872052 1.982813 8 6 0 -1.507247 0.000000 -0.501127 9 8 0 -1.526174 -0.000000 -1.876713 10 1 0 -2.465514 0.000000 -2.117312 11 8 0 -2.549325 0.000000 0.112177 12 1 0 0.415780 -0.859654 -0.393690 13 1 0 0.415780 0.859654 -0.393690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523946 0.000000 3 C 2.582832 1.566124 0.000000 4 O 2.743476 2.403840 1.255684 0.000000 5 O 3.697640 2.375257 1.251059 2.263628 0.000000 6 H 2.165070 1.093233 2.170543 3.112460 2.639200 7 H 2.165070 1.093233 2.170543 3.112460 2.639200 8 C 1.501052 2.563147 3.951676 4.242929 4.931309 9 O 2.382834 3.765229 4.964854 4.962377 6.064665 10 H 3.194879 4.436127 5.760311 5.864779 6.793627 11 O 2.444719 2.949469 4.497644 5.055144 5.260619 12 H 1.093658 2.165747 2.814056 2.661687 3.981973 13 H 1.093658 2.165747 2.814056 2.661687 3.981973 6 7 8 9 10 6 H 0.000000 7 H 1.744103 0.000000 8 C 2.826447 2.826447 0.000000 9 O 4.093176 4.093176 1.375716 0.000000 10 H 4.638947 4.638947 1.878917 0.969663 0.000000 11 O 2.923725 2.923725 1.209160 2.236632 2.231065 12 H 3.073478 2.539215 2.109166 2.590279 3.465794 13 H 2.539215 3.073478 2.109166 2.590279 3.465794 11 12 13 11 O 0.000000 12 H 3.128378 0.000000 13 H 3.128378 1.719308 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.645769 -0.000000 2 6 0 0.011957 -0.878130 0.000000 3 6 0 1.454091 -1.488861 0.000000 4 8 0 2.406851 -0.670943 0.000000 5 8 0 1.487507 -2.739473 0.000000 6 1 0 -0.521054 -1.266182 0.872052 7 1 0 -0.521054 -1.266182 -0.872052 8 6 0 -1.356049 1.289422 -0.000000 9 8 0 -1.269290 2.662400 -0.000000 10 1 0 -2.187380 2.974420 -0.000000 11 8 0 -2.442144 0.757949 -0.000000 12 1 0 0.553050 1.034636 -0.859654 13 1 0 0.553050 1.034636 0.859654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5721311 0.9310330 0.8054258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.8938771480 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.75D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000000 0.000000 0.006196 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.578819030 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832735 0.000000000 0.000890508 2 6 -0.000392114 0.000000000 -0.000798500 3 6 0.000106582 -0.000000000 -0.000092809 4 8 0.000109736 -0.000000000 -0.000070757 5 8 0.000038676 -0.000000000 0.000255027 6 1 0.000026906 0.000038435 0.000041753 7 1 0.000026906 -0.000038435 0.000041753 8 6 -0.000106556 -0.000000000 0.000194324 9 8 -0.000785862 -0.000000000 0.000275358 10 1 0.000483169 -0.000000000 0.000022626 11 8 0.000928268 0.000000000 -0.000517889 12 1 0.000198513 -0.000072076 -0.000120697 13 1 0.000198513 0.000072076 -0.000120697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928268 RMS 0.000343958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062352 RMS 0.000221658 Search for a local minimum. Step number 6 out of a maximum of 64 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 DE= -9.71D-05 DEPred=-9.25D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 1.4270D+00 1.4065D-01 Trust test= 1.05D+00 RLast= 4.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00265 Eigenvalues --- 0.00369 0.03475 0.03796 0.04334 0.05059 Eigenvalues --- 0.08992 0.09777 0.12894 0.13192 0.17112 Eigenvalues --- 0.20392 0.21656 0.23712 0.24818 0.25419 Eigenvalues --- 0.25947 0.26547 0.28667 0.28702 0.34587 Eigenvalues --- 0.34692 0.34813 0.34813 0.35037 0.45731 Eigenvalues --- 0.62937 0.78657 0.87109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.59077270D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09098 -0.09098 Iteration 1 RMS(Cart)= 0.00078496 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 5.06D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87984 -0.00063 -0.00070 -0.00203 -0.00273 2.87711 R2 2.83658 -0.00047 -0.00051 -0.00141 -0.00192 2.83466 R3 2.06671 0.00020 0.00013 0.00055 0.00068 2.06739 R4 2.06671 0.00020 0.00013 0.00055 0.00068 2.06739 R5 2.95954 0.00027 0.00066 0.00067 0.00134 2.96088 R6 2.06591 0.00003 0.00007 0.00009 0.00016 2.06607 R7 2.06591 0.00003 0.00007 0.00009 0.00016 2.06607 R8 2.37290 0.00013 0.00020 0.00004 0.00024 2.37314 R9 2.36416 0.00026 -0.00077 0.00091 0.00014 2.36429 R10 2.59973 -0.00029 -0.00013 -0.00054 -0.00067 2.59906 R11 2.28498 -0.00106 0.00010 -0.00143 -0.00132 2.28366 R12 1.83240 -0.00047 -0.00013 -0.00093 -0.00106 1.83133 A1 2.02181 -0.00006 0.00084 -0.00031 0.00052 2.02233 A2 1.93006 0.00002 0.00040 -0.00010 0.00029 1.93035 A3 1.93006 0.00002 0.00040 -0.00010 0.00029 1.93035 A4 1.88007 0.00005 -0.00011 0.00058 0.00046 1.88053 A5 1.88007 0.00005 -0.00011 0.00058 0.00046 1.88053 A6 1.80874 -0.00009 -0.00169 -0.00064 -0.00233 1.80641 A7 1.97923 -0.00000 0.00014 -0.00025 -0.00011 1.97913 A8 1.92957 0.00003 0.00046 0.00014 0.00060 1.93016 A9 1.92957 0.00003 0.00046 0.00014 0.00060 1.93016 A10 1.88655 -0.00003 -0.00019 -0.00033 -0.00052 1.88603 A11 1.88655 -0.00003 -0.00019 -0.00033 -0.00052 1.88603 A12 1.84688 0.00000 -0.00077 0.00069 -0.00008 1.84680 A13 2.03161 0.00003 -0.00045 0.00044 -0.00001 2.03160 A14 1.99810 -0.00000 0.00013 0.00001 0.00014 1.99824 A15 2.25348 -0.00003 0.00032 -0.00045 -0.00013 2.25334 A16 1.95086 0.00043 -0.00032 0.00213 0.00181 1.95267 A17 2.24334 -0.00025 0.00033 -0.00124 -0.00091 2.24243 A18 2.08899 -0.00019 -0.00001 -0.00089 -0.00090 2.08809 A19 1.83530 0.00018 -0.00112 0.00216 0.00104 1.83634 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01965 -0.00002 0.00019 -0.00051 -0.00032 -1.01996 D3 1.01965 0.00002 -0.00019 0.00051 0.00032 1.01996 D4 0.99662 -0.00004 -0.00080 -0.00045 -0.00125 0.99537 D5 3.11857 -0.00006 -0.00060 -0.00096 -0.00156 3.11700 D6 -1.12532 -0.00002 -0.00099 0.00006 -0.00093 -1.12626 D7 -0.99662 0.00004 0.00080 0.00045 0.00125 -0.99537 D8 1.12532 0.00002 0.00099 -0.00006 0.00093 1.12626 D9 -3.11857 0.00006 0.00060 0.00096 0.00156 -3.11700 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.97054 0.00003 0.00103 0.00010 0.00113 -0.96941 D13 2.17106 0.00003 0.00103 0.00010 0.00113 2.17219 D14 0.97054 -0.00003 -0.00103 -0.00010 -0.00113 0.96941 D15 -2.17106 -0.00003 -0.00103 -0.00010 -0.00113 -2.17219 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -2.14584 -0.00001 -0.00055 0.00024 -0.00031 -2.14615 D19 0.99575 -0.00001 -0.00055 0.00024 -0.00031 0.99544 D20 2.14584 0.00001 0.00055 -0.00024 0.00031 2.14615 D21 -0.99575 0.00001 0.00055 -0.00024 0.00031 -0.99544 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.002961 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-3.795622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106270 -0.000000 0.037184 2 6 0 0.022274 0.000000 1.554249 3 6 0 1.507681 -0.000000 2.052770 4 8 0 2.394969 -0.000000 1.164074 5 8 0 1.637120 0.000000 3.297187 6 1 0 -0.479036 0.872094 1.982603 7 1 0 -0.479036 -0.872094 1.982603 8 6 0 -1.506415 0.000000 -0.501059 9 8 0 -1.526860 -0.000000 -1.876269 10 1 0 -2.465670 0.000000 -2.116667 11 8 0 -2.547758 0.000000 0.112112 12 1 0 0.416519 -0.859146 -0.393431 13 1 0 0.416519 0.859146 -0.393431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522501 0.000000 3 C 2.582135 1.566830 0.000000 4 O 2.743370 2.404562 1.255811 0.000000 5 O 3.696894 2.376039 1.251131 2.263737 0.000000 6 H 2.164291 1.093319 2.170833 3.112947 2.639469 7 H 2.164291 1.093319 2.170833 3.112947 2.639469 8 C 1.500036 2.561480 3.950546 4.241870 4.930363 9 O 2.383144 3.764076 4.964452 4.962300 6.064274 10 H 3.194659 4.434579 5.759490 5.864220 6.792842 11 O 2.442637 2.947002 4.495858 5.053432 5.259078 12 H 1.094015 2.164952 2.812946 2.660491 3.981037 13 H 1.094015 2.164952 2.812946 2.660491 3.981037 6 7 8 9 10 6 H 0.000000 7 H 1.744187 0.000000 8 C 2.825708 2.825708 0.000000 9 O 4.092600 4.092600 1.375362 0.000000 10 H 4.638025 4.638025 1.878926 0.969101 0.000000 11 O 2.922138 2.922138 1.208459 2.235149 2.230290 12 H 3.073230 2.539237 2.108884 2.591074 3.466222 13 H 2.539237 3.073230 2.108884 2.591074 3.466222 11 12 13 11 O 0.000000 12 H 3.127402 0.000000 13 H 3.127402 1.718291 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.645048 -0.000000 2 6 0 0.010364 -0.877418 0.000000 3 6 0 1.452579 -1.489768 -0.000000 4 8 0 2.406191 -0.672648 -0.000000 5 8 0 1.485004 -2.740479 0.000000 6 1 0 -0.522693 -1.265554 0.872094 7 1 0 -0.522693 -1.265554 -0.872094 8 6 0 -1.354125 1.290380 0.000000 9 8 0 -1.267731 2.663026 -0.000000 10 1 0 -2.185041 2.975593 -0.000000 11 8 0 -2.439935 0.759916 0.000000 12 1 0 0.554647 1.033771 -0.859146 13 1 0 0.554647 1.033771 0.859146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5763893 0.9313704 0.8057631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.9697399514 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.74D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000410 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.578822703 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086713 0.000000000 0.000007240 2 6 -0.000103833 -0.000000000 -0.000011770 3 6 0.000109992 -0.000000000 -0.000116415 4 8 -0.000062922 -0.000000000 0.000039163 5 8 -0.000024165 0.000000000 0.000097743 6 1 0.000037826 -0.000003327 0.000011320 7 1 0.000037826 0.000003327 0.000011320 8 6 0.000076304 -0.000000000 -0.000245570 9 8 0.000086111 -0.000000000 -0.000032010 10 1 -0.000004534 0.000000000 0.000010431 11 8 -0.000159474 -0.000000000 0.000246065 12 1 0.000046791 -0.000013128 -0.000008758 13 1 0.000046791 0.000013128 -0.000008758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246065 RMS 0.000076538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262583 RMS 0.000051944 Search for a local minimum. Step number 7 out of a maximum of 64 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 DE= -3.67D-06 DEPred=-3.80D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-03 DXNew= 1.4270D+00 2.0423D-02 Trust test= 9.68D-01 RLast= 6.81D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00265 Eigenvalues --- 0.00369 0.03466 0.03796 0.04157 0.05020 Eigenvalues --- 0.08879 0.09801 0.12893 0.13199 0.17116 Eigenvalues --- 0.20531 0.21793 0.23726 0.24119 0.25159 Eigenvalues --- 0.25835 0.27798 0.28693 0.28957 0.34458 Eigenvalues --- 0.34632 0.34813 0.34813 0.35056 0.45446 Eigenvalues --- 0.62458 0.82680 0.91098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.68684549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06651 -0.06123 -0.00528 Iteration 1 RMS(Cart)= 0.00022684 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.17D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87711 0.00003 -0.00022 0.00020 -0.00002 2.87709 R2 2.83466 0.00001 -0.00016 0.00010 -0.00006 2.83460 R3 2.06739 0.00004 0.00005 0.00008 0.00013 2.06752 R4 2.06739 0.00004 0.00005 0.00008 0.00013 2.06752 R5 2.96088 0.00003 0.00013 -0.00002 0.00011 2.96099 R6 2.06607 -0.00002 0.00001 -0.00005 -0.00004 2.06604 R7 2.06607 -0.00002 0.00001 -0.00005 -0.00004 2.06604 R8 2.37314 -0.00007 0.00003 -0.00015 -0.00012 2.37302 R9 2.36429 0.00009 -0.00004 0.00018 0.00014 2.36444 R10 2.59906 0.00002 -0.00005 0.00007 0.00002 2.59907 R11 2.28366 0.00026 -0.00008 0.00034 0.00025 2.28391 R12 1.83133 0.00000 -0.00008 0.00002 -0.00006 1.83128 A1 2.02233 -0.00003 0.00008 -0.00014 -0.00006 2.02227 A2 1.93035 -0.00000 0.00004 -0.00010 -0.00006 1.93029 A3 1.93035 -0.00000 0.00004 -0.00010 -0.00006 1.93029 A4 1.88053 0.00003 0.00002 0.00023 0.00025 1.88078 A5 1.88053 0.00003 0.00002 0.00023 0.00025 1.88078 A6 1.80641 -0.00002 -0.00025 -0.00009 -0.00034 1.80607 A7 1.97913 0.00003 0.00000 0.00004 0.00004 1.97917 A8 1.93016 0.00001 0.00007 0.00014 0.00021 1.93037 A9 1.93016 0.00001 0.00007 0.00014 0.00021 1.93037 A10 1.88603 -0.00003 -0.00005 -0.00026 -0.00030 1.88573 A11 1.88603 -0.00003 -0.00005 -0.00026 -0.00030 1.88573 A12 1.84680 0.00001 -0.00005 0.00019 0.00014 1.84694 A13 2.03160 -0.00000 -0.00003 0.00007 0.00004 2.03164 A14 1.99824 -0.00004 0.00002 -0.00018 -0.00016 1.99808 A15 2.25334 0.00004 0.00001 0.00011 0.00012 2.25347 A16 1.95267 -0.00003 0.00010 -0.00012 -0.00002 1.95265 A17 2.24243 -0.00014 -0.00004 -0.00051 -0.00055 2.24187 A18 2.08809 0.00016 -0.00006 0.00063 0.00057 2.08866 A19 1.83634 -0.00002 0.00000 -0.00010 -0.00010 1.83624 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01996 -0.00001 -0.00001 -0.00020 -0.00021 -1.02018 D3 1.01996 0.00001 0.00001 0.00020 0.00021 1.02018 D4 0.99537 -0.00001 -0.00013 -0.00011 -0.00024 0.99513 D5 3.11700 -0.00002 -0.00014 -0.00031 -0.00045 3.11655 D6 -1.12626 0.00000 -0.00012 0.00009 -0.00003 -1.12628 D7 -0.99537 0.00001 0.00013 0.00011 0.00024 -0.99513 D8 1.12626 -0.00000 0.00012 -0.00009 0.00003 1.12628 D9 -3.11700 0.00002 0.00014 0.00031 0.00045 -3.11655 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.96941 -0.00000 0.00013 -0.00006 0.00008 -0.96933 D13 2.17219 -0.00000 0.00013 -0.00006 0.00008 2.17226 D14 0.96941 0.00000 -0.00013 0.00006 -0.00008 0.96933 D15 -2.17219 0.00000 -0.00013 0.00006 -0.00008 -2.17226 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.14615 -0.00001 -0.00005 -0.00002 -0.00007 -2.14622 D19 0.99544 -0.00001 -0.00005 -0.00002 -0.00007 0.99537 D20 2.14615 0.00001 0.00005 0.00002 0.00007 2.14622 D21 -0.99544 0.00001 0.00005 0.00002 0.00007 -0.99537 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.843268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5 -DE/DX = 0.0 ! ! R3 R(1,12) 1.094 -DE/DX = 0.0 ! ! R4 R(1,13) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5668 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2558 -DE/DX = -0.0001 ! ! R9 R(3,5) 1.2511 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.3754 -DE/DX = 0.0 ! ! R11 R(8,11) 1.2085 -DE/DX = 0.0003 ! ! R12 R(9,10) 0.9691 -DE/DX = 0.0 ! ! A1 A(2,1,8) 115.871 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.601 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.601 -DE/DX = 0.0 ! ! A4 A(8,1,12) 107.7465 -DE/DX = 0.0 ! ! A5 A(8,1,13) 107.7465 -DE/DX = 0.0 ! ! A6 A(12,1,13) 103.4995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3956 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.5901 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.5901 -DE/DX = 0.0 ! ! A10 A(3,2,6) 108.0614 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.0614 -DE/DX = 0.0 ! ! A12 A(6,2,7) 105.8139 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4022 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.4907 -DE/DX = 0.0 ! ! A15 A(4,3,5) 129.1071 -DE/DX = 0.0 ! ! A16 A(1,8,9) 111.8795 -DE/DX = 0.0 ! ! A17 A(1,8,11) 128.4816 -DE/DX = -0.0001 ! ! A18 A(9,8,11) 119.6389 -DE/DX = 0.0002 ! ! A19 A(8,9,10) 105.2147 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -58.4396 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 58.4396 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 57.0308 -DE/DX = 0.0 ! ! D5 D(12,1,2,6) 178.5912 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -64.5297 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -57.0308 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 64.5297 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) -178.5912 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D12 D(12,1,8,9) -55.543 -DE/DX = 0.0 ! ! D13 D(12,1,8,11) 124.457 -DE/DX = 0.0 ! ! D14 D(13,1,8,9) 55.543 -DE/DX = 0.0 ! ! D15 D(13,1,8,11) -124.457 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -122.9654 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) 57.0346 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) 122.9654 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) -57.0346 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106270 -0.000000 0.037184 2 6 0 0.022274 0.000000 1.554249 3 6 0 1.507681 -0.000000 2.052770 4 8 0 2.394969 -0.000000 1.164074 5 8 0 1.637120 0.000000 3.297187 6 1 0 -0.479036 0.872094 1.982603 7 1 0 -0.479036 -0.872094 1.982603 8 6 0 -1.506415 0.000000 -0.501059 9 8 0 -1.526860 -0.000000 -1.876269 10 1 0 -2.465670 0.000000 -2.116667 11 8 0 -2.547758 0.000000 0.112112 12 1 0 0.416519 -0.859146 -0.393431 13 1 0 0.416519 0.859146 -0.393431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522501 0.000000 3 C 2.582135 1.566830 0.000000 4 O 2.743370 2.404562 1.255811 0.000000 5 O 3.696894 2.376039 1.251131 2.263737 0.000000 6 H 2.164291 1.093319 2.170833 3.112947 2.639469 7 H 2.164291 1.093319 2.170833 3.112947 2.639469 8 C 1.500036 2.561480 3.950546 4.241870 4.930363 9 O 2.383144 3.764076 4.964452 4.962300 6.064274 10 H 3.194659 4.434579 5.759490 5.864220 6.792842 11 O 2.442637 2.947002 4.495858 5.053432 5.259078 12 H 1.094015 2.164952 2.812946 2.660491 3.981037 13 H 1.094015 2.164952 2.812946 2.660491 3.981037 6 7 8 9 10 6 H 0.000000 7 H 1.744187 0.000000 8 C 2.825708 2.825708 0.000000 9 O 4.092600 4.092600 1.375362 0.000000 10 H 4.638025 4.638025 1.878926 0.969101 0.000000 11 O 2.922138 2.922138 1.208459 2.235149 2.230290 12 H 3.073230 2.539237 2.108884 2.591074 3.466222 13 H 2.539237 3.073230 2.108884 2.591074 3.466222 11 12 13 11 O 0.000000 12 H 3.127402 0.000000 13 H 3.127402 1.718291 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.645048 0.000000 2 6 0 0.010364 -0.877418 -0.000000 3 6 0 1.452579 -1.489768 -0.000000 4 8 0 2.406191 -0.672648 -0.000000 5 8 0 1.485004 -2.740479 -0.000000 6 1 0 -0.522693 -1.265554 0.872094 7 1 0 -0.522693 -1.265554 -0.872094 8 6 0 -1.354125 1.290380 0.000000 9 8 0 -1.267731 2.663026 0.000000 10 1 0 -2.185041 2.975593 0.000000 11 8 0 -2.439935 0.759916 0.000000 12 1 0 0.554647 1.033771 -0.859146 13 1 0 0.554647 1.033771 0.859146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5763893 0.9313704 0.8057631 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.06453 -19.00867 -18.87997 -18.87585 -10.19429 Alpha occ. eigenvalues -- -10.07349 -10.04934 -10.01257 -1.00235 -0.91218 Alpha occ. eigenvalues -- -0.84015 -0.75518 -0.65579 -0.54810 -0.46483 Alpha occ. eigenvalues -- -0.38819 -0.37247 -0.36102 -0.32173 -0.29865 Alpha occ. eigenvalues -- -0.29349 -0.25459 -0.23639 -0.22983 -0.22315 Alpha occ. eigenvalues -- -0.20779 -0.18010 -0.17564 -0.06947 -0.05824 Alpha occ. eigenvalues -- -0.05202 Alpha virt. eigenvalues -- 0.08901 0.10917 0.13906 0.14423 0.15278 Alpha virt. eigenvalues -- 0.17693 0.18600 0.19189 0.20071 0.20296 Alpha virt. eigenvalues -- 0.21370 0.22374 0.23263 0.23761 0.24683 Alpha virt. eigenvalues -- 0.25163 0.27649 0.29213 0.30018 0.30093 Alpha virt. eigenvalues -- 0.31350 0.33084 0.33861 0.35007 0.35620 Alpha virt. eigenvalues -- 0.36660 0.37845 0.38069 0.38202 0.39757 Alpha virt. eigenvalues -- 0.40449 0.41812 0.42201 0.42948 0.43780 Alpha virt. eigenvalues -- 0.44886 0.45428 0.45918 0.47868 0.50052 Alpha virt. eigenvalues -- 0.51088 0.51988 0.54191 0.55179 0.56520 Alpha virt. eigenvalues -- 0.59757 0.62543 0.64355 0.64781 0.66715 Alpha virt. eigenvalues -- 0.68196 0.71009 0.72974 0.73802 0.75773 Alpha virt. eigenvalues -- 0.77725 0.79331 0.81430 0.83218 0.83779 Alpha virt. eigenvalues -- 0.84274 0.85464 0.87784 0.88959 0.89599 Alpha virt. eigenvalues -- 0.94727 0.97823 1.00856 1.02714 1.06650 Alpha virt. eigenvalues -- 1.06713 1.09958 1.12536 1.12559 1.16356 Alpha virt. eigenvalues -- 1.19448 1.20201 1.20696 1.21996 1.24448 Alpha virt. eigenvalues -- 1.24999 1.26317 1.26643 1.31803 1.33233 Alpha virt. eigenvalues -- 1.33727 1.34912 1.36866 1.39238 1.41159 Alpha virt. eigenvalues -- 1.42144 1.43040 1.43515 1.45895 1.52623 Alpha virt. eigenvalues -- 1.53844 1.55871 1.62752 1.64369 1.68452 Alpha virt. eigenvalues -- 1.69808 1.71525 1.74357 1.76565 1.81677 Alpha virt. eigenvalues -- 1.81837 1.83265 1.83581 1.88014 1.88986 Alpha virt. eigenvalues -- 1.91010 1.96145 1.99898 2.03187 2.04997 Alpha virt. eigenvalues -- 2.05605 2.14722 2.19327 2.19479 2.25285 Alpha virt. eigenvalues -- 2.25672 2.28687 2.31124 2.38005 2.39508 Alpha virt. eigenvalues -- 2.41886 2.46312 2.47827 2.54657 2.58317 Alpha virt. eigenvalues -- 2.60519 2.64057 2.67936 2.69734 2.73112 Alpha virt. eigenvalues -- 2.76808 2.78838 2.80662 2.91377 2.98941 Alpha virt. eigenvalues -- 3.00307 3.00829 3.02648 3.07807 3.11662 Alpha virt. eigenvalues -- 3.12871 3.26119 3.36652 3.44735 3.46261 Alpha virt. eigenvalues -- 3.47978 3.49667 3.54359 3.56242 3.56974 Alpha virt. eigenvalues -- 3.61504 3.65220 3.67040 3.67631 3.69758 Alpha virt. eigenvalues -- 3.72435 3.72665 3.77205 3.80372 3.84697 Alpha virt. eigenvalues -- 3.89498 3.91888 3.99790 4.05961 4.10778 Alpha virt. eigenvalues -- 4.34597 4.38655 4.42576 4.50820 4.71799 Alpha virt. eigenvalues -- 5.06950 5.16587 5.26125 5.28163 5.33895 Alpha virt. eigenvalues -- 5.42804 5.46588 5.56866 5.84957 5.96781 Alpha virt. eigenvalues -- 6.19377 6.31801 6.86947 6.91231 6.96558 Alpha virt. eigenvalues -- 6.98364 7.04351 7.06237 7.07917 7.10501 Alpha virt. eigenvalues -- 7.11530 7.19283 7.22158 7.24251 7.32729 Alpha virt. eigenvalues -- 7.33942 7.35529 7.39562 7.44513 7.46028 Alpha virt. eigenvalues -- 7.47230 7.55939 24.05837 24.12948 24.21295 Alpha virt. eigenvalues -- 24.33061 50.03023 50.10740 50.18294 50.23461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.968568 -0.519931 0.002704 -0.079820 0.058629 -0.072421 2 C -0.519931 5.872109 0.139262 -0.076044 -0.142749 0.396685 3 C 0.002704 0.139262 4.662987 0.389153 0.416990 -0.002772 4 O -0.079820 -0.076044 0.389153 8.404954 -0.077335 0.000121 5 O 0.058629 -0.142749 0.416990 -0.077335 8.394873 0.000107 6 H -0.072421 0.396685 -0.002772 0.000121 0.000107 0.607565 7 H -0.072421 0.396685 -0.002772 0.000121 0.000107 -0.038682 8 C -1.099080 0.282587 -0.016402 0.094384 -0.008294 0.018258 9 O 0.059261 -0.034772 0.005722 0.000260 0.000085 0.000062 10 H -0.051425 0.008356 -0.000421 -0.000022 -0.000005 0.000018 11 O 0.042938 -0.037957 0.008335 -0.000545 0.000396 -0.000665 12 H 0.442716 -0.079907 0.012941 -0.003241 0.000467 0.008384 13 H 0.442716 -0.079907 0.012941 -0.003241 0.000467 -0.007013 7 8 9 10 11 12 1 C -0.072421 -1.099080 0.059261 -0.051425 0.042938 0.442716 2 C 0.396685 0.282587 -0.034772 0.008356 -0.037957 -0.079907 3 C -0.002772 -0.016402 0.005722 -0.000421 0.008335 0.012941 4 O 0.000121 0.094384 0.000260 -0.000022 -0.000545 -0.003241 5 O 0.000107 -0.008294 0.000085 -0.000005 0.000396 0.000467 6 H -0.038682 0.018258 0.000062 0.000018 -0.000665 0.008384 7 H 0.607565 0.018258 0.000062 0.000018 -0.000665 -0.007013 8 C 0.018258 5.872491 0.120536 0.043886 0.364825 -0.034722 9 O 0.000062 0.120536 8.154419 0.216720 -0.101510 0.002541 10 H 0.000018 0.043886 0.216720 0.486015 0.026502 -0.000308 11 O -0.000665 0.364825 -0.101510 0.026502 8.210658 -0.001925 12 H -0.007013 -0.034722 0.002541 -0.000308 -0.001925 0.554456 13 H 0.008384 -0.034722 0.002541 -0.000308 -0.001925 -0.030743 13 1 C 0.442716 2 C -0.079907 3 C 0.012941 4 O -0.003241 5 O 0.000467 6 H -0.007013 7 H 0.008384 8 C -0.034722 9 O 0.002541 10 H -0.000308 11 O -0.001925 12 H -0.030743 13 H 0.554456 Mulliken charges: 1 1 C -0.122433 2 C -0.124416 3 C 0.371332 4 O -0.648744 5 O -0.643738 6 H 0.090354 7 H 0.090354 8 C 0.377993 9 O -0.425926 10 H 0.270974 11 O -0.508461 12 H 0.136355 13 H 0.136355 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150276 2 C 0.056292 3 C 0.371332 4 O -0.648744 5 O -0.643738 8 C 0.377993 9 O -0.154952 11 O -0.508461 Electronic spatial extent (au): = 1312.5730 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9538 Y= 7.7373 Z= 0.0000 Tot= 10.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.4858 YY= -71.3569 ZZ= -47.3508 XY= 11.6485 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0880 YY= -5.9590 ZZ= 18.0470 XY= 11.6485 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.9885 YYY= 77.9122 ZZZ= 0.0000 XYY= -50.9648 XXY= 39.9599 XXZ= 0.0000 XZZ= -3.1282 YZZ= 3.3398 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.9188 YYYY= -1028.5019 ZZZZ= -62.5854 XXXY= 304.1972 XXXZ= 0.0000 YYYX= 316.6082 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.8089 XXZZ= -138.7766 YYZZ= -151.2968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 89.2605 N-N= 3.519697399514D+02 E-N=-1.788132686637D+03 KE= 4.549935912844D+02 Symmetry A' KE= 4.346300582811D+02 Symmetry A" KE= 2.036353300328D+01 B after Tr= 0.013684 0.000000 0.072590 Rot= 0.999995 -0.000000 -0.003248 -0.000000 Ang= -0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 H,9,B9,8,A8,1,D7,0 O,8,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.52250081 B2=1.56683022 B3=1.25581062 B4=1.25113084 B5=1.09331894 B6=1.09331894 B7=1.50003646 B8=1.37536196 B9=0.96910066 B10=1.20845941 B11=1.09401539 B12=1.09401539 A1=113.39561871 A2=116.4021828 A3=114.49070695 A4=110.59013975 A5=110.59013975 A6=115.87097118 A7=111.8795097 A8=105.21471203 A9=128.48155124 A10=110.60103168 A11=110.60103168 D1=0. D2=180. D3=121.56044448 D4=-121.56044448 D5=180. D6=180. D7=180. D8=0. D9=57.03077965 D10=-57.03077965 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H5O4(1-)\BESSELMAN\25 -May-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H5O4 (-1) hydrogen succinate\\-1,1\C,-0.1062703456,0.,0.0371844543\C,0.0222 737396,0.,1.5542491008\C,1.507680643,0.,2.0527701906\O,2.3949686025,0. ,1.1640742933\O,1.6371196864,0.,3.2971872917\H,-0.4790364838,0.8720936 455,1.9826029755\H,-0.4790364838,-0.8720936455,1.9826029755\C,-1.50641 45196,0.,-0.501058669\O,-1.5268599705,0.,-1.8762686579\H,-2.4656702006 ,0.,-2.1166671646\O,-2.5477579159,0.,0.1121118452\H,0.416519403,-0.859 1456357,-0.3934306092\H,0.416519403,0.8591456357,-0.3934306092\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-456.5788227\RMSD=7.689e-09\RMSF=7.65 4e-05\Dipole=-2.9639432,0.,-2.8224656\Quadrupole=-10.3004431,13.417499 6,-3.1170566,0.,-8.2031899,0.\PG=CS [SG(C4H1O4),X(H4)]\\@ The archive entry for this job was punched. "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 12 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 22.8 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:03:04 2024. 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-1704971/135315/Gau-1958970.chk" ----------------------------- C4H5O4(-1) hydrogen succinate ----------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1062703456,0.,0.0371844543 C,0,0.0222737396,0.,1.5542491008 C,0,1.507680643,0.,2.0527701906 O,0,2.3949686025,0.,1.1640742933 O,0,1.6371196864,0.,3.2971872917 H,0,-0.4790364838,0.8720936455,1.9826029755 H,0,-0.4790364838,-0.8720936455,1.9826029755 C,0,-1.5064145196,0.,-0.501058669 O,0,-1.5268599705,0.,-1.8762686579 H,0,-2.4656702006,0.,-2.1166671646 O,0,-2.5477579159,0.,0.1121118452 H,0,0.416519403,-0.8591456357,-0.3934306092 H,0,0.416519403,0.8591456357,-0.3934306092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5668 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.2558 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.2511 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3754 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.2085 calculate D2E/DX2 analytically ! ! R12 R(9,10) 0.9691 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 115.871 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.601 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.601 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 107.7465 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 107.7465 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 103.4995 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3956 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.5901 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.5901 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 108.0614 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 108.0614 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 105.8139 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.4022 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.4907 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 129.1071 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 111.8795 calculate D2E/DX2 analytically ! ! A17 A(1,8,11) 128.4816 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 119.6389 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 105.2147 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -58.4396 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 58.4396 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 57.0308 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,6) 178.5912 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -64.5297 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -57.0308 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) 64.5297 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,7) -178.5912 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,11) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,1,8,9) -55.543 calculate D2E/DX2 analytically ! ! D13 D(12,1,8,11) 124.457 calculate D2E/DX2 analytically ! ! D14 D(13,1,8,9) 55.543 calculate D2E/DX2 analytically ! ! D15 D(13,1,8,11) -124.457 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) -122.9654 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,5) 57.0346 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,4) 122.9654 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,5) -57.0346 calculate D2E/DX2 analytically ! ! D22 D(1,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106270 -0.000000 0.037184 2 6 0 0.022274 0.000000 1.554249 3 6 0 1.507681 -0.000000 2.052770 4 8 0 2.394969 -0.000000 1.164074 5 8 0 1.637120 0.000000 3.297187 6 1 0 -0.479036 0.872094 1.982603 7 1 0 -0.479036 -0.872094 1.982603 8 6 0 -1.506415 0.000000 -0.501059 9 8 0 -1.526860 -0.000000 -1.876269 10 1 0 -2.465670 0.000000 -2.116667 11 8 0 -2.547758 0.000000 0.112112 12 1 0 0.416519 -0.859146 -0.393431 13 1 0 0.416519 0.859146 -0.393431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522501 0.000000 3 C 2.582135 1.566830 0.000000 4 O 2.743370 2.404562 1.255811 0.000000 5 O 3.696894 2.376039 1.251131 2.263737 0.000000 6 H 2.164291 1.093319 2.170833 3.112947 2.639469 7 H 2.164291 1.093319 2.170833 3.112947 2.639469 8 C 1.500036 2.561480 3.950546 4.241870 4.930363 9 O 2.383144 3.764076 4.964452 4.962300 6.064274 10 H 3.194659 4.434579 5.759490 5.864220 6.792842 11 O 2.442637 2.947002 4.495858 5.053432 5.259078 12 H 1.094015 2.164952 2.812946 2.660491 3.981037 13 H 1.094015 2.164952 2.812946 2.660491 3.981037 6 7 8 9 10 6 H 0.000000 7 H 1.744187 0.000000 8 C 2.825708 2.825708 0.000000 9 O 4.092600 4.092600 1.375362 0.000000 10 H 4.638025 4.638025 1.878926 0.969101 0.000000 11 O 2.922138 2.922138 1.208459 2.235149 2.230290 12 H 3.073230 2.539237 2.108884 2.591074 3.466222 13 H 2.539237 3.073230 2.108884 2.591074 3.466222 11 12 13 11 O 0.000000 12 H 3.127402 0.000000 13 H 3.127402 1.718291 0.000000 Stoichiometry C4H5O4(1-) Framework group CS[SG(C4HO4),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.645048 -0.000000 2 6 0 0.010364 -0.877418 0.000000 3 6 0 1.452579 -1.489768 -0.000000 4 8 0 2.406191 -0.672648 -0.000000 5 8 0 1.485004 -2.740479 -0.000000 6 1 0 -0.522693 -1.265554 0.872094 7 1 0 -0.522693 -1.265554 -0.872094 8 6 0 -1.354125 1.290380 0.000000 9 8 0 -1.267731 2.663026 -0.000000 10 1 0 -2.185041 2.975593 0.000000 11 8 0 -2.439935 0.759916 0.000000 12 1 0 0.554647 1.033771 -0.859146 13 1 0 0.554647 1.033771 0.859146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5763893 0.9313704 0.8057631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 169 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.9697399514 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.74D-05 NBF= 169 77 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 169 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135315/Gau-1958970.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -456.578822703 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 246 NBasis= 246 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 246 NOA= 31 NOB= 31 NVA= 215 NVB= 215 **** Warning!!: The largest alpha MO coefficient is 0.55691562D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 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=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.85D-14 2.78D-09 XBig12= 6.71D+01 3.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.85D-14 2.78D-09 XBig12= 1.93D+01 1.55D+00. 36 vectors produced by pass 2 Test12= 1.85D-14 2.78D-09 XBig12= 3.78D-01 1.03D-01. 36 vectors produced by pass 3 Test12= 1.85D-14 2.78D-09 XBig12= 3.57D-03 9.99D-03. 36 vectors produced by pass 4 Test12= 1.85D-14 2.78D-09 XBig12= 1.14D-05 6.06D-04. 36 vectors produced by pass 5 Test12= 1.85D-14 2.78D-09 XBig12= 2.41D-08 2.25D-05. 17 vectors produced by pass 6 Test12= 1.85D-14 2.78D-09 XBig12= 4.30D-11 8.58D-07. 3 vectors produced by pass 7 Test12= 1.85D-14 2.78D-09 XBig12= 7.28D-14 4.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 236 with 36 vectors. Isotropic polarizability for W= 0.000000 72.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.06453 -19.00867 -18.87997 -18.87585 -10.19429 Alpha occ. eigenvalues -- -10.07349 -10.04934 -10.01257 -1.00235 -0.91218 Alpha occ. eigenvalues -- -0.84015 -0.75518 -0.65579 -0.54810 -0.46483 Alpha occ. eigenvalues -- -0.38819 -0.37247 -0.36102 -0.32173 -0.29865 Alpha occ. eigenvalues -- -0.29349 -0.25459 -0.23639 -0.22983 -0.22315 Alpha occ. eigenvalues -- -0.20779 -0.18010 -0.17564 -0.06947 -0.05824 Alpha occ. eigenvalues -- -0.05202 Alpha virt. eigenvalues -- 0.08901 0.10917 0.13906 0.14423 0.15278 Alpha virt. eigenvalues -- 0.17693 0.18600 0.19189 0.20071 0.20296 Alpha virt. eigenvalues -- 0.21370 0.22374 0.23263 0.23761 0.24683 Alpha virt. eigenvalues -- 0.25163 0.27649 0.29213 0.30018 0.30093 Alpha virt. eigenvalues -- 0.31350 0.33084 0.33861 0.35007 0.35620 Alpha virt. eigenvalues -- 0.36660 0.37845 0.38069 0.38202 0.39757 Alpha virt. eigenvalues -- 0.40449 0.41812 0.42201 0.42948 0.43780 Alpha virt. eigenvalues -- 0.44886 0.45428 0.45918 0.47868 0.50052 Alpha virt. eigenvalues -- 0.51088 0.51988 0.54191 0.55179 0.56520 Alpha virt. eigenvalues -- 0.59757 0.62543 0.64355 0.64781 0.66715 Alpha virt. eigenvalues -- 0.68196 0.71009 0.72974 0.73802 0.75773 Alpha virt. eigenvalues -- 0.77725 0.79331 0.81430 0.83218 0.83779 Alpha virt. eigenvalues -- 0.84274 0.85464 0.87784 0.88959 0.89599 Alpha virt. eigenvalues -- 0.94727 0.97823 1.00856 1.02714 1.06650 Alpha virt. eigenvalues -- 1.06713 1.09958 1.12536 1.12559 1.16356 Alpha virt. eigenvalues -- 1.19448 1.20201 1.20696 1.21996 1.24448 Alpha virt. eigenvalues -- 1.24999 1.26317 1.26643 1.31803 1.33233 Alpha virt. eigenvalues -- 1.33727 1.34912 1.36866 1.39238 1.41159 Alpha virt. eigenvalues -- 1.42144 1.43040 1.43515 1.45895 1.52623 Alpha virt. eigenvalues -- 1.53844 1.55871 1.62752 1.64369 1.68452 Alpha virt. eigenvalues -- 1.69808 1.71525 1.74357 1.76565 1.81677 Alpha virt. eigenvalues -- 1.81837 1.83265 1.83581 1.88014 1.88986 Alpha virt. eigenvalues -- 1.91010 1.96145 1.99898 2.03187 2.04997 Alpha virt. eigenvalues -- 2.05605 2.14722 2.19327 2.19479 2.25285 Alpha virt. eigenvalues -- 2.25672 2.28687 2.31124 2.38005 2.39508 Alpha virt. eigenvalues -- 2.41886 2.46312 2.47827 2.54657 2.58317 Alpha virt. eigenvalues -- 2.60519 2.64057 2.67936 2.69734 2.73112 Alpha virt. eigenvalues -- 2.76808 2.78838 2.80662 2.91377 2.98941 Alpha virt. eigenvalues -- 3.00307 3.00829 3.02648 3.07807 3.11662 Alpha virt. eigenvalues -- 3.12871 3.26119 3.36652 3.44735 3.46261 Alpha virt. eigenvalues -- 3.47978 3.49667 3.54359 3.56242 3.56974 Alpha virt. eigenvalues -- 3.61504 3.65220 3.67040 3.67631 3.69758 Alpha virt. eigenvalues -- 3.72435 3.72665 3.77205 3.80372 3.84697 Alpha virt. eigenvalues -- 3.89498 3.91888 3.99790 4.05961 4.10778 Alpha virt. eigenvalues -- 4.34597 4.38655 4.42576 4.50820 4.71799 Alpha virt. eigenvalues -- 5.06950 5.16587 5.26125 5.28163 5.33895 Alpha virt. eigenvalues -- 5.42804 5.46588 5.56866 5.84957 5.96781 Alpha virt. eigenvalues -- 6.19377 6.31801 6.86947 6.91231 6.96558 Alpha virt. eigenvalues -- 6.98364 7.04351 7.06237 7.07917 7.10501 Alpha virt. eigenvalues -- 7.11530 7.19283 7.22158 7.24251 7.32729 Alpha virt. eigenvalues -- 7.33942 7.35529 7.39562 7.44513 7.46028 Alpha virt. eigenvalues -- 7.47230 7.55939 24.05837 24.12948 24.21295 Alpha virt. eigenvalues -- 24.33061 50.03023 50.10740 50.18294 50.23461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.968569 -0.519932 0.002705 -0.079820 0.058629 -0.072421 2 C -0.519932 5.872110 0.139261 -0.076044 -0.142749 0.396685 3 C 0.002705 0.139261 4.662987 0.389153 0.416990 -0.002772 4 O -0.079820 -0.076044 0.389153 8.404954 -0.077335 0.000121 5 O 0.058629 -0.142749 0.416990 -0.077335 8.394873 0.000107 6 H -0.072421 0.396685 -0.002772 0.000121 0.000107 0.607565 7 H -0.072421 0.396685 -0.002772 0.000121 0.000107 -0.038682 8 C -1.099080 0.282587 -0.016402 0.094384 -0.008294 0.018258 9 O 0.059261 -0.034772 0.005722 0.000260 0.000085 0.000062 10 H -0.051425 0.008356 -0.000421 -0.000022 -0.000005 0.000018 11 O 0.042938 -0.037957 0.008335 -0.000545 0.000396 -0.000665 12 H 0.442716 -0.079907 0.012941 -0.003241 0.000467 0.008384 13 H 0.442716 -0.079907 0.012941 -0.003241 0.000467 -0.007013 7 8 9 10 11 12 1 C -0.072421 -1.099080 0.059261 -0.051425 0.042938 0.442716 2 C 0.396685 0.282587 -0.034772 0.008356 -0.037957 -0.079907 3 C -0.002772 -0.016402 0.005722 -0.000421 0.008335 0.012941 4 O 0.000121 0.094384 0.000260 -0.000022 -0.000545 -0.003241 5 O 0.000107 -0.008294 0.000085 -0.000005 0.000396 0.000467 6 H -0.038682 0.018258 0.000062 0.000018 -0.000665 0.008384 7 H 0.607565 0.018258 0.000062 0.000018 -0.000665 -0.007013 8 C 0.018258 5.872492 0.120536 0.043886 0.364825 -0.034722 9 O 0.000062 0.120536 8.154419 0.216720 -0.101510 0.002541 10 H 0.000018 0.043886 0.216720 0.486015 0.026502 -0.000308 11 O -0.000665 0.364825 -0.101510 0.026502 8.210658 -0.001925 12 H -0.007013 -0.034722 0.002541 -0.000308 -0.001925 0.554456 13 H 0.008384 -0.034722 0.002541 -0.000308 -0.001925 -0.030743 13 1 C 0.442716 2 C -0.079907 3 C 0.012941 4 O -0.003241 5 O 0.000467 6 H -0.007013 7 H 0.008384 8 C -0.034722 9 O 0.002541 10 H -0.000308 11 O -0.001925 12 H -0.030743 13 H 0.554456 Mulliken charges: 1 1 C -0.122433 2 C -0.124416 3 C 0.371332 4 O -0.648744 5 O -0.643738 6 H 0.090354 7 H 0.090354 8 C 0.377993 9 O -0.425926 10 H 0.270974 11 O -0.508460 12 H 0.136355 13 H 0.136355 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150276 2 C 0.056292 3 C 0.371332 4 O -0.648744 5 O -0.643738 8 C 0.377993 9 O -0.154952 11 O -0.508460 APT charges: 1 1 C -0.040265 2 C 0.002634 3 C 1.246764 4 O -0.988770 5 O -1.038745 6 H -0.039883 7 H -0.039883 8 C 1.157815 9 O -0.747675 10 H 0.235061 11 O -0.786448 12 H 0.019697 13 H 0.019697 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000870 2 C -0.077132 3 C 1.246764 4 O -0.988770 5 O -1.038745 8 C 1.157815 9 O -0.512614 11 O -0.786448 Electronic spatial extent (au): = 1312.5730 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9538 Y= 7.7373 Z= -0.0000 Tot= 10.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.4858 YY= -71.3569 ZZ= -47.3508 XY= 11.6485 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0880 YY= -5.9590 ZZ= 18.0470 XY= 11.6485 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.9885 YYY= 77.9122 ZZZ= -0.0000 XYY= -50.9648 XXY= 39.9600 XXZ= -0.0000 XZZ= -3.1282 YZZ= 3.3399 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.9189 YYYY= -1028.5020 ZZZZ= -62.5854 XXXY= 304.1972 XXXZ= 0.0000 YYYX= 316.6082 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -280.8089 XXZZ= -138.7766 YYZZ= -151.2968 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 89.2605 N-N= 3.519697399514D+02 E-N=-1.788132679640D+03 KE= 4.549935880990D+02 Symmetry A' KE= 4.346300559707D+02 Symmetry A" KE= 2.036353212834D+01 Exact polarizability: 81.461 -6.926 85.088 -0.000 -0.000 49.684 Approx polarizability: 108.471 7.868 113.888 -0.000 -0.000 73.459 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -40.9627 -7.7986 -0.0003 0.0006 0.0008 2.0700 Low frequencies --- 3.8067 33.5662 68.9980 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.4028928 28.9140072 99.3625065 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 -- -40.9258 33.5639 68.9962 Red. masses -- 6.8767 2.5019 3.2335 Frc consts -- 0.0068 0.0017 0.0091 IR Inten -- 3.3101 0.3346 5.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.27 -0.00 -0.00 -0.23 -0.00 -0.00 0.11 2 6 -0.00 -0.00 -0.08 0.00 -0.00 0.07 -0.00 -0.00 0.32 3 6 -0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 0.00 0.00 4 8 -0.00 0.00 0.39 -0.00 0.00 -0.01 -0.00 0.00 0.01 5 8 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.22 6 1 0.01 0.13 -0.01 0.12 0.19 0.23 0.25 0.13 0.54 7 1 -0.01 -0.13 -0.01 -0.12 -0.19 0.23 -0.25 -0.13 0.54 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 9 8 0.00 -0.00 -0.16 0.00 -0.00 0.20 0.00 -0.00 -0.08 10 1 0.00 -0.00 0.02 0.00 0.00 0.25 0.00 0.00 -0.19 11 8 -0.00 0.00 0.31 -0.00 0.00 -0.10 -0.00 0.00 -0.09 12 1 -0.24 -0.08 -0.46 -0.24 -0.17 -0.47 -0.01 -0.14 0.04 13 1 0.24 0.08 -0.46 0.24 0.17 -0.47 0.01 0.14 0.04 4 5 6 A' A' A' Frequencies -- 130.9040 244.9572 366.3125 Red. masses -- 7.5843 10.0656 9.9610 Frc consts -- 0.0766 0.3559 0.7875 IR Inten -- 5.7145 1.5992 1.2441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.24 0.00 -0.19 0.02 -0.00 0.07 0.04 -0.00 2 6 -0.12 -0.23 -0.00 0.17 -0.01 0.00 -0.08 -0.12 0.00 3 6 0.00 0.01 -0.00 0.25 -0.09 0.00 -0.00 -0.25 0.00 4 8 -0.18 0.22 -0.00 0.39 -0.27 0.00 -0.18 -0.06 -0.00 5 8 0.28 0.02 0.00 0.06 -0.10 -0.00 0.37 -0.25 -0.00 6 1 -0.07 -0.29 0.01 0.24 -0.11 -0.00 -0.15 -0.03 0.00 7 1 -0.07 -0.29 -0.01 0.24 -0.11 0.00 -0.15 -0.03 -0.00 8 6 -0.04 -0.02 0.00 -0.25 0.07 -0.00 0.07 0.24 -0.00 9 8 0.29 -0.04 -0.00 -0.08 0.08 -0.00 -0.35 0.31 0.00 10 1 0.37 0.19 -0.00 -0.04 0.18 -0.00 -0.50 -0.12 0.00 11 8 -0.17 0.23 0.00 -0.35 0.28 0.00 0.15 0.09 0.00 12 1 -0.10 -0.27 0.02 -0.26 0.13 0.00 0.15 -0.07 0.00 13 1 -0.10 -0.27 -0.02 -0.26 0.13 -0.00 0.15 -0.07 -0.00 7 8 9 A" A' A" Frequencies -- 494.7461 534.5781 578.8680 Red. masses -- 1.4179 4.6270 1.8740 Frc consts -- 0.2045 0.7791 0.3700 IR Inten -- 26.0430 28.0355 11.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.08 0.25 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.02 0.08 0.24 0.00 -0.00 -0.00 0.08 3 6 -0.00 -0.00 0.00 -0.05 -0.13 0.00 -0.00 0.00 0.23 4 8 -0.00 -0.00 0.00 -0.16 -0.03 -0.00 0.00 -0.00 -0.08 5 8 0.00 -0.00 -0.00 0.16 -0.14 -0.00 -0.00 0.00 -0.09 6 1 0.06 0.07 0.09 -0.07 0.39 -0.02 -0.53 -0.12 -0.30 7 1 -0.06 -0.07 0.09 -0.07 0.39 0.02 0.53 0.12 -0.30 8 6 -0.00 -0.00 -0.18 -0.10 -0.07 0.00 -0.00 0.00 -0.02 9 8 0.00 -0.00 0.01 0.12 -0.12 -0.00 0.00 0.00 -0.01 10 1 0.00 -0.00 0.75 0.23 0.17 -0.00 0.00 0.00 0.27 11 8 -0.00 0.00 0.05 -0.13 -0.04 -0.00 0.00 -0.00 -0.00 12 1 0.36 0.05 0.23 -0.06 0.40 -0.02 -0.08 -0.15 -0.12 13 1 -0.36 -0.05 0.23 -0.06 0.40 0.02 0.08 0.15 -0.12 10 11 12 A' A" A' Frequencies -- 603.4065 632.5121 683.9656 Red. masses -- 5.5449 1.5063 5.3053 Frc consts -- 1.1895 0.3550 1.4623 IR Inten -- 45.6515 66.2609 3.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.05 0.00 -0.00 0.00 0.07 -0.07 -0.00 -0.00 2 6 0.23 -0.03 0.00 -0.00 0.00 -0.02 0.32 -0.10 0.00 3 6 0.01 -0.03 0.00 0.00 -0.00 -0.07 0.12 -0.10 0.00 4 8 -0.11 0.12 -0.00 0.00 -0.00 0.02 -0.12 0.21 -0.00 5 8 -0.12 -0.04 -0.00 0.00 -0.00 0.02 -0.17 -0.15 -0.00 6 1 0.20 0.00 -0.00 0.08 -0.08 -0.00 0.39 -0.23 -0.01 7 1 0.20 0.00 0.00 -0.08 0.08 -0.00 0.39 -0.23 0.01 8 6 0.11 -0.09 0.00 -0.00 0.00 0.12 -0.10 0.04 -0.00 9 8 -0.16 -0.18 -0.00 0.00 0.00 -0.10 0.06 0.20 -0.00 10 1 -0.31 -0.62 0.00 0.00 0.00 0.85 0.14 0.44 0.00 11 8 -0.10 0.29 -0.00 0.00 -0.00 -0.06 -0.00 -0.14 0.00 12 1 0.22 -0.02 -0.01 -0.28 -0.04 -0.14 -0.12 0.11 0.01 13 1 0.22 -0.02 0.01 0.28 0.04 -0.14 -0.12 0.11 -0.01 13 14 15 A" A' A' Frequencies -- 804.5745 859.4065 895.6724 Red. masses -- 1.8754 6.0520 3.8751 Frc consts -- 0.7153 2.6336 1.8316 IR Inten -- 20.4386 21.3116 17.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.30 -0.09 0.00 0.27 -0.02 -0.00 2 6 0.00 -0.00 -0.07 0.18 -0.10 -0.00 -0.23 -0.00 0.00 3 6 -0.00 0.00 0.16 -0.25 0.12 -0.00 0.16 -0.06 -0.00 4 8 -0.00 -0.00 -0.04 -0.08 -0.20 0.00 0.11 0.14 -0.00 5 8 0.00 0.00 -0.04 0.09 0.21 0.00 -0.07 -0.09 0.00 6 1 0.07 0.41 0.17 0.20 -0.12 0.00 -0.35 0.20 0.02 7 1 -0.07 -0.41 0.17 0.20 -0.12 -0.00 -0.35 0.20 -0.02 8 6 0.00 -0.00 0.17 -0.13 -0.05 -0.00 -0.09 -0.03 0.00 9 8 0.00 0.00 -0.04 0.00 0.18 -0.00 0.00 0.07 -0.00 10 1 0.00 0.00 0.10 0.10 0.46 0.00 0.10 0.34 0.00 11 8 -0.00 0.00 -0.05 -0.16 -0.08 0.00 -0.13 -0.06 -0.00 12 1 0.10 0.46 0.18 0.32 -0.18 -0.02 0.34 -0.22 -0.04 13 1 -0.10 -0.46 0.18 0.32 -0.18 0.02 0.34 -0.22 0.04 16 17 18 A" A' A' Frequencies -- 1029.3654 1058.6715 1110.0193 Red. masses -- 2.5986 4.2515 2.3865 Frc consts -- 1.6223 2.8075 1.7325 IR Inten -- 0.0900 135.0161 214.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.09 0.29 -0.00 -0.04 -0.12 0.00 2 6 -0.00 -0.00 -0.20 -0.06 -0.29 0.00 0.06 0.17 -0.00 3 6 0.00 -0.00 0.21 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 4 8 0.00 0.00 -0.04 0.02 0.00 0.00 -0.02 -0.00 0.00 5 8 -0.00 -0.00 -0.04 -0.02 0.02 0.00 0.01 -0.02 0.00 6 1 0.51 0.04 0.14 0.07 -0.44 0.02 0.13 0.06 -0.00 7 1 -0.51 -0.04 0.14 0.07 -0.44 -0.02 0.13 0.06 0.00 8 6 -0.00 0.00 -0.16 -0.07 0.22 0.00 -0.07 0.22 0.00 9 8 0.00 -0.00 0.02 -0.02 -0.20 -0.00 -0.04 -0.13 -0.00 10 1 0.00 0.00 -0.02 0.19 0.41 0.00 0.15 0.41 -0.00 11 8 0.00 -0.00 0.03 0.03 0.00 -0.00 0.03 -0.01 0.00 12 1 -0.35 -0.11 -0.12 0.12 0.21 -0.01 0.27 -0.50 0.02 13 1 0.35 0.11 -0.12 0.12 0.21 0.01 0.27 -0.50 -0.02 19 20 21 A" A' A" Frequencies -- 1157.9072 1244.8155 1290.8377 Red. masses -- 1.2786 1.3835 1.1233 Frc consts -- 1.0101 1.2631 1.1028 IR Inten -- 1.2527 17.5351 0.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 0.01 -0.09 0.00 -0.00 0.00 0.06 2 6 0.00 0.00 0.03 0.09 -0.09 -0.00 0.00 -0.00 -0.07 3 6 0.00 0.00 -0.08 0.01 -0.01 -0.00 0.00 -0.00 -0.03 4 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 0.00 6 1 -0.31 0.37 0.01 -0.39 0.40 -0.06 -0.17 0.47 0.04 7 1 0.31 -0.37 0.01 -0.39 0.40 0.06 0.17 -0.47 0.04 8 6 -0.00 0.00 -0.11 -0.01 0.03 0.00 -0.00 0.00 0.04 9 8 0.00 -0.00 0.01 -0.04 -0.04 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.12 0.39 0.00 -0.00 -0.00 -0.00 11 8 0.00 -0.00 0.02 0.04 0.02 -0.00 -0.00 -0.00 -0.01 12 1 -0.37 0.36 -0.01 -0.21 0.21 -0.01 0.18 -0.46 -0.03 13 1 0.37 -0.36 -0.01 -0.21 0.21 0.01 -0.18 0.46 -0.03 22 23 24 A' A' A' Frequencies -- 1298.7687 1346.8252 1370.7134 Red. masses -- 1.5708 10.8267 2.0696 Frc consts -- 1.5612 11.5709 2.2910 IR Inten -- 3.6522 244.9559 91.3558 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.06 -0.02 -0.00 0.14 -0.16 -0.00 2 6 -0.08 0.08 -0.00 -0.11 0.02 0.00 -0.07 0.05 0.00 3 6 0.02 0.00 -0.00 0.61 -0.24 0.00 -0.04 0.03 -0.00 4 8 -0.02 -0.01 0.00 -0.35 -0.22 -0.00 0.02 0.02 0.00 5 8 0.00 -0.01 0.00 -0.07 0.38 -0.00 0.01 -0.04 0.00 6 1 0.26 -0.22 0.07 0.14 0.02 0.15 0.22 -0.10 0.09 7 1 0.26 -0.22 -0.07 0.14 0.02 -0.15 0.22 -0.10 -0.09 8 6 0.03 -0.13 0.00 -0.03 0.10 -0.00 -0.06 0.17 0.00 9 8 -0.08 -0.01 -0.00 0.04 -0.01 0.00 0.04 -0.02 -0.00 10 1 0.21 0.74 0.00 -0.09 -0.32 -0.00 -0.10 -0.37 0.00 11 8 0.06 0.06 -0.00 -0.03 -0.04 -0.00 -0.01 -0.04 -0.00 12 1 -0.18 0.15 -0.05 -0.08 0.07 -0.06 -0.38 0.40 -0.08 13 1 -0.18 0.15 0.05 -0.08 0.07 0.06 -0.38 0.40 0.08 25 26 27 A' A' A' Frequencies -- 1435.5175 1469.8769 1647.1040 Red. masses -- 1.0826 1.1053 11.4138 Frc consts -- 1.3144 1.4069 18.2440 IR Inten -- 25.7667 8.9188 647.2303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.00 0.00 2 6 -0.01 0.01 -0.00 -0.04 -0.08 -0.00 0.00 -0.05 -0.00 3 6 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.32 0.76 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 -0.20 0.00 5 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.33 -0.00 6 1 -0.00 -0.05 -0.02 0.35 0.42 0.43 -0.21 0.09 -0.09 7 1 -0.00 -0.05 0.02 0.35 0.42 -0.43 -0.21 0.09 0.09 8 6 0.01 0.01 0.00 0.00 -0.01 -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 0.01 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 8 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 12 1 0.39 0.37 0.45 0.06 -0.02 0.04 0.07 -0.01 0.02 13 1 0.39 0.37 -0.45 0.06 -0.02 -0.04 0.07 -0.01 -0.02 28 29 30 A' A' A' Frequencies -- 1785.1532 3032.7427 3046.0809 Red. masses -- 8.7005 1.0597 1.0610 Frc consts -- 16.3360 5.7426 5.8005 IR Inten -- 297.0085 22.5903 19.3872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.01 -0.01 0.00 0.06 0.04 0.00 2 6 0.01 0.01 -0.00 0.05 0.04 0.00 0.01 0.01 -0.00 3 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 0.03 -0.01 -0.01 -0.32 -0.24 0.56 -0.08 -0.06 0.13 7 1 0.03 -0.01 0.01 -0.32 -0.24 -0.56 -0.08 -0.06 -0.13 8 6 0.65 0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.15 0.52 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 8 -0.38 -0.17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.17 0.02 -0.09 0.08 0.05 -0.13 -0.34 -0.23 0.55 13 1 -0.17 0.02 0.09 0.08 0.05 0.13 -0.34 -0.23 -0.55 31 32 33 A" A" A' Frequencies -- 3053.2035 3074.9416 3753.0439 Red. masses -- 1.0983 1.1013 1.0640 Frc consts -- 6.0324 6.1353 8.8298 IR Inten -- 3.2435 31.9088 21.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.00 0.00 -0.06 0.00 0.00 -0.00 2 6 0.00 0.00 0.06 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.23 0.17 -0.36 -0.26 -0.19 0.42 0.00 0.00 -0.00 7 1 -0.23 -0.17 -0.36 0.26 0.19 0.42 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.94 -0.35 -0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.28 -0.19 0.41 -0.24 -0.17 0.36 -0.00 -0.00 0.00 13 1 0.28 0.19 0.41 0.24 0.17 0.36 -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 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 117.01878 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 323.639744 1937.726683 2239.791399 X -0.688840 0.724913 0.000000 Y 0.724913 0.688840 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26762 0.04470 0.03867 Rotational constants (GHZ): 5.57639 0.93137 0.80576 1 imaginary frequencies ignored. Zero-point vibrational energy 240078.9 (Joules/Mol) 57.38023 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.29 99.27 188.34 352.44 527.04 (Kelvin) 711.83 769.14 832.86 868.17 910.04 984.07 1157.60 1236.49 1288.67 1481.03 1523.19 1597.07 1665.97 1791.01 1857.23 1868.64 1937.78 1972.15 2065.39 2114.83 2369.82 2568.44 4363.44 4382.63 4392.88 4424.16 5399.79 Zero-point correction= 0.091441 (Hartree/Particle) Thermal correction to Energy= 0.098845 Thermal correction to Enthalpy= 0.099789 Thermal correction to Gibbs Free Energy= 0.057811 Sum of electronic and zero-point Energies= -456.487381 Sum of electronic and thermal Energies= -456.479978 Sum of electronic and thermal Enthalpies= -456.479033 Sum of electronic and thermal Free Energies= -456.521011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.026 25.356 88.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.186 Rotational 0.889 2.981 28.731 Vibrational 60.249 19.394 19.433 Vibration 1 0.594 1.983 5.607 Vibration 2 0.598 1.969 4.182 Vibration 3 0.612 1.922 2.933 Vibration 4 0.660 1.771 1.767 Vibration 5 0.739 1.542 1.095 Vibration 6 0.850 1.262 0.671 Vibration 7 0.890 1.174 0.577 Vibration 8 0.935 1.077 0.487 Vibration 9 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.256264D-26 -26.591312 -61.228759 Total V=0 0.294230D+16 15.468688 35.617970 Vib (Bot) 0.121401D-39 -39.915776 -91.909471 Vib (Bot) 1 0.616729D+01 0.790094 1.819260 Vib (Bot) 2 0.298959D+01 0.475612 1.095137 Vib (Bot) 3 0.155701D+01 0.192291 0.442767 Vib (Bot) 4 0.798645D+00 -0.097646 -0.224839 Vib (Bot) 5 0.498251D+00 -0.302552 -0.696652 Vib (Bot) 6 0.333742D+00 -0.476589 -1.097387 Vib (Bot) 7 0.297891D+00 -0.525943 -1.211029 Vib (Bot) 8 0.263540D+00 -0.579154 -1.333552 Vib (Bot) 9 0.246593D+00 -0.608019 -1.400014 Vib (V=0) 0.139388D+03 2.144224 4.937258 Vib (V=0) 1 0.668752D+01 0.825265 1.900244 Vib (V=0) 2 0.353111D+01 0.547912 1.261613 Vib (V=0) 3 0.213532D+01 0.329463 0.758617 Vib (V=0) 4 0.144225D+01 0.159040 0.366204 Vib (V=0) 5 0.120587D+01 0.081301 0.187202 Vib (V=0) 6 0.110115D+01 0.041847 0.096357 Vib (V=0) 7 0.108201D+01 0.034232 0.078823 Vib (V=0) 8 0.106520D+01 0.027432 0.063164 Vib (V=0) 9 0.105750D+01 0.024281 0.055909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.497551D+08 7.696837 17.722623 Rotational 0.424255D+06 5.627627 12.958089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086727 0.000000000 0.000007242 2 6 -0.000103816 0.000000000 -0.000011745 3 6 0.000110031 -0.000000000 -0.000116367 4 8 -0.000062950 -0.000000000 0.000039178 5 8 -0.000024182 0.000000000 0.000097679 6 1 0.000037826 -0.000003331 0.000011315 7 1 0.000037826 0.000003331 0.000011315 8 6 0.000076277 -0.000000000 -0.000245573 9 8 0.000086130 -0.000000000 -0.000032017 10 1 -0.000004543 -0.000000000 0.000010430 11 8 -0.000159466 0.000000000 0.000246067 12 1 0.000046797 -0.000013134 -0.000008762 13 1 0.000046797 0.000013134 -0.000008762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246067 RMS 0.000076536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262578 RMS 0.000051943 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 --- -0.00124 0.00025 0.00130 0.01839 0.03054 Eigenvalues --- 0.03430 0.03782 0.03980 0.04844 0.07377 Eigenvalues --- 0.07679 0.07976 0.10326 0.13042 0.15103 Eigenvalues --- 0.16726 0.18196 0.19661 0.21211 0.22920 Eigenvalues --- 0.24929 0.29095 0.32584 0.32782 0.32825 Eigenvalues --- 0.33530 0.34051 0.34346 0.35832 0.51194 Eigenvalues --- 0.54393 0.72959 0.84539 Eigenvalue 1 is -1.24D-03 should be greater than 0.000000 Eigenvector: D18 D20 D16 D19 D21 1 0.31418 0.31418 0.29039 0.28895 0.28895 D17 D1 D4 D7 D15 1 0.26516 0.20926 0.19632 0.19632 0.18657 Angle between quadratic step and forces= 51.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025175 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.87D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87711 0.00003 0.00000 0.00006 0.00006 2.87717 R2 2.83466 0.00001 0.00000 0.00001 0.00001 2.83467 R3 2.06739 0.00004 0.00000 0.00013 0.00013 2.06752 R4 2.06739 0.00004 0.00000 0.00013 0.00013 2.06752 R5 2.96088 0.00003 0.00000 0.00026 0.00026 2.96114 R6 2.06607 -0.00002 0.00000 -0.00007 -0.00007 2.06600 R7 2.06607 -0.00002 0.00000 -0.00007 -0.00007 2.06600 R8 2.37314 -0.00007 0.00000 -0.00017 -0.00017 2.37296 R9 2.36429 0.00009 0.00000 0.00017 0.00017 2.36446 R10 2.59906 0.00002 0.00000 -0.00016 -0.00016 2.59890 R11 2.28366 0.00026 0.00000 0.00031 0.00031 2.28396 R12 1.83133 0.00000 0.00000 0.00003 0.00003 1.83136 A1 2.02233 -0.00003 0.00000 -0.00000 -0.00000 2.02233 A2 1.93035 -0.00000 0.00000 -0.00015 -0.00015 1.93020 A3 1.93035 -0.00000 0.00000 -0.00015 -0.00015 1.93020 A4 1.88053 0.00003 0.00000 0.00032 0.00032 1.88085 A5 1.88053 0.00003 0.00000 0.00032 0.00032 1.88085 A6 1.80641 -0.00002 0.00000 -0.00035 -0.00035 1.80605 A7 1.97913 0.00003 0.00000 0.00003 0.00003 1.97915 A8 1.93016 0.00001 0.00000 0.00024 0.00024 1.93040 A9 1.93016 0.00001 0.00000 0.00024 0.00024 1.93040 A10 1.88603 -0.00003 0.00000 -0.00038 -0.00038 1.88564 A11 1.88603 -0.00003 0.00000 -0.00038 -0.00038 1.88564 A12 1.84680 0.00001 0.00000 0.00025 0.00025 1.84706 A13 2.03160 -0.00000 0.00000 0.00009 0.00009 2.03170 A14 1.99824 -0.00004 0.00000 -0.00025 -0.00025 1.99799 A15 2.25334 0.00004 0.00000 0.00016 0.00016 2.25350 A16 1.95267 -0.00003 0.00000 0.00011 0.00011 1.95278 A17 2.24243 -0.00014 0.00000 -0.00063 -0.00063 2.24180 A18 2.08809 0.00016 0.00000 0.00051 0.00051 2.08861 A19 1.83634 -0.00002 0.00000 -0.00002 -0.00002 1.83633 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01996 -0.00001 0.00000 -0.00030 -0.00030 -1.02027 D3 1.01996 0.00001 0.00000 0.00030 0.00030 1.02027 D4 0.99537 -0.00001 0.00000 -0.00030 -0.00030 0.99507 D5 3.11700 -0.00002 0.00000 -0.00060 -0.00060 3.11640 D6 -1.12626 0.00000 0.00000 0.00000 0.00000 -1.12625 D7 -0.99537 0.00001 0.00000 0.00030 0.00030 -0.99507 D8 1.12626 -0.00000 0.00000 -0.00000 -0.00000 1.12625 D9 -3.11700 0.00002 0.00000 0.00060 0.00060 -3.11640 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.96941 -0.00000 0.00000 0.00006 0.00006 -0.96935 D13 2.17219 -0.00000 0.00000 0.00006 0.00006 2.17224 D14 0.96941 0.00000 0.00000 -0.00006 -0.00006 0.96935 D15 -2.17219 0.00000 0.00000 -0.00006 -0.00006 -2.17224 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.14615 -0.00001 0.00000 -0.00005 -0.00005 -2.14620 D19 0.99544 -0.00001 0.00000 -0.00005 -0.00005 0.99540 D20 2.14615 0.00001 0.00000 0.00005 0.00005 2.14620 D21 -0.99544 0.00001 0.00000 0.00005 0.00005 -0.99540 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.056824D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5 -DE/DX = 0.0 ! ! R3 R(1,12) 1.094 -DE/DX = 0.0 ! ! R4 R(1,13) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5668 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2558 -DE/DX = -0.0001 ! ! R9 R(3,5) 1.2511 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.3754 -DE/DX = 0.0 ! ! R11 R(8,11) 1.2085 -DE/DX = 0.0003 ! ! R12 R(9,10) 0.9691 -DE/DX = 0.0 ! ! A1 A(2,1,8) 115.871 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.601 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.601 -DE/DX = 0.0 ! ! A4 A(8,1,12) 107.7465 -DE/DX = 0.0 ! ! A5 A(8,1,13) 107.7465 -DE/DX = 0.0 ! ! A6 A(12,1,13) 103.4995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3956 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.5901 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.5901 -DE/DX = 0.0 ! ! A10 A(3,2,6) 108.0614 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.0614 -DE/DX = 0.0 ! ! A12 A(6,2,7) 105.8139 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4022 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.4907 -DE/DX = 0.0 ! ! A15 A(4,3,5) 129.1071 -DE/DX = 0.0 ! ! A16 A(1,8,9) 111.8795 -DE/DX = 0.0 ! ! A17 A(1,8,11) 128.4816 -DE/DX = -0.0001 ! ! A18 A(9,8,11) 119.6389 -DE/DX = 0.0002 ! ! A19 A(8,9,10) 105.2147 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -58.4396 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 58.4396 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 57.0308 -DE/DX = 0.0 ! ! D5 D(12,1,2,6) 178.5912 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -64.5297 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -57.0308 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 64.5297 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) -178.5912 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D12 D(12,1,8,9) -55.543 -DE/DX = 0.0 ! ! D13 D(12,1,8,11) 124.457 -DE/DX = 0.0 ! ! D14 D(13,1,8,9) 55.543 -DE/DX = 0.0 ! ! D15 D(13,1,8,11) -124.457 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -122.9654 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) 57.0346 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) 122.9654 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) -57.0346 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.409283D+01 0.104029D+02 0.347005D+02 x -0.296394D+01 -0.753359D+01 -0.251294D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.282246D+01 -0.717399D+01 -0.239299D+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 0.720776D+02 0.106808D+02 0.118840D+02 aniso 0.358068D+02 0.530601D+01 0.590374D+01 xx 0.825550D+02 0.122334D+02 0.136115D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.496838D+02 0.736238D+01 0.819175D+01 zx 0.712355D+01 0.105560D+01 0.117452D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.839940D+02 0.124466D+02 0.138487D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18937607 0.00000000 0.09697305 6 -2.09796373 -0.00000000 -2.05594416 6 -0.84444106 -0.00000000 -4.73838546 8 1.52803330 0.00000000 -4.79451076 8 -2.37874419 -0.00000000 -6.53721926 1 -3.33746237 -1.64801815 -1.92812212 1 -3.33746237 1.64801815 -1.92812212 6 -1.27742665 -0.00000000 2.71449714 8 0.57790459 0.00000000 4.53461954 1 -0.31654640 0.00000000 6.13266356 8 -3.47360602 -0.00000000 3.34050585 1 1.08120865 1.62354995 -0.05729699 1 1.08120865 -1.62354995 -0.05729699 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.409283D+01 0.104029D+02 0.347005D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.409283D+01 0.104029D+02 0.347005D+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 0.720776D+02 0.106808D+02 0.118840D+02 aniso 0.358068D+02 0.530601D+01 0.590374D+01 xx 0.761946D+02 0.112909D+02 0.125628D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.496838D+02 0.736238D+01 0.819175D+01 zx 0.106680D+01 0.158083D+00 0.175891D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.903544D+02 0.133891D+02 0.148974D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H5O4(1-)\BESSELMAN\25 -May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H5O4(-1) hydrogen succinate\\-1,1\C,-0.1062703456, 0.,0.0371844543\C,0.0222737396,0.,1.5542491008\C,1.507680643,0.,2.0527 701906\O,2.3949686025,0.,1.1640742933\O,1.6371196864,0.,3.2971872917\H ,-0.4790364838,0.8720936455,1.9826029755\H,-0.4790364838,-0.8720936455 ,1.9826029755\C,-1.5064145196,0.,-0.501058669\O,-1.5268599705,0.,-1.87 62686579\H,-2.4656702006,0.,-2.1166671646\O,-2.5477579159,0.,0.1121118 452\H,0.416519403,-0.8591456357,-0.3934306092\H,0.416519403,0.85914563 57,-0.3934306092\\Version=ES64L-G16RevC.01\State=1-A'\HF=-456.5788227\ RMSD=3.775e-09\RMSF=7.654e-05\ZeroPoint=0.0914412\Thermal=0.0988452\ET ot=-456.4799776\HTot=-456.4790334\GTot=-456.5210114\Dipole=-2.9639431, 0.,-2.822465\DipoleDeriv=-0.2561259,0.,-0.1172165,0.,0.1079278,0.,0.07 40713,0.,0.0274026,-0.3648004,0.,-0.1914299,0.,0.2159689,0.,-0.0443025 ,0.,0.1567323,1.5094544,0.,-0.0461747,0.,0.0719958,0.,-0.0603262,0.,2. 1588404,-1.2573433,0.,0.4919129,0.,-0.4869822,0.,0.2787264,0.,-1.22198 47,-0.780424,0.,-0.2880284,0.,-0.5126551,0.,-0.151282,0.,-1.8231566,-0 .0011828,0.0645782,0.0329888,0.1127562,-0.0821737,-0.0530977,0.0014191 ,-0.0511698,-0.0362917,-0.0011828,-0.0645782,0.0329888,-0.1127562,-0.0 821737,0.0530977,0.0014191,0.0511698,-0.0362917,1.4329692,0.,-0.062919 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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 12 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 12 minutes 38.8 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:15:43 2024.