Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199565/Gau-601254.inp" -scrdir="/scratch/webmo-1704971/199565/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 601255. 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 18-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ----------------------- C4H2O3 maleic anhydride ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.275 B6 1.275 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,7) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(5,6) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,7) 132.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A12 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 132.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.354780 0.000000 1.864695 4 8 0 2.192080 0.000000 0.712250 5 6 0 1.354780 0.000000 -0.440195 6 8 0 1.619867 0.000000 -1.687333 7 8 0 1.619867 0.000000 3.111833 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.304889 1.424500 0.000000 4 O 2.304889 2.304889 1.424500 0.000000 5 C 1.424500 2.304889 2.304889 1.424500 0.000000 6 O 2.339030 3.508201 3.561906 2.466866 1.275000 7 O 3.508201 2.339030 1.275000 2.466866 3.561906 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 O 0.000000 7 O 4.799166 0.000000 8 H 4.466058 2.806809 0.000000 9 H 2.806809 4.466058 2.514500 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.712250 -1.156479 2 6 0 -0.000000 -0.712250 -1.156479 3 6 0 0.000000 -1.152445 0.198301 4 8 0 -0.000000 0.000000 1.035601 5 6 0 0.000000 1.152445 0.198301 6 8 0 0.000000 2.399583 0.463389 7 8 0 -0.000000 -2.399583 0.463389 8 1 0 0.000000 -1.257250 -2.100447 9 1 0 0.000000 1.257250 -2.100447 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6826355 2.1836875 1.7003776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.4675035644 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.86D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -379.365733384 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.23476 -19.17492 -19.17491 -10.36449 -10.36448 Alpha occ. eigenvalues -- -10.25436 -10.25388 -1.15214 -1.07000 -1.04849 Alpha occ. eigenvalues -- -0.86232 -0.74213 -0.65493 -0.62632 -0.53145 Alpha occ. eigenvalues -- -0.51590 -0.50520 -0.47149 -0.46753 -0.44076 Alpha occ. eigenvalues -- -0.42683 -0.36776 -0.32887 -0.32868 -0.32448 Alpha virt. eigenvalues -- -0.15922 -0.01893 -0.01680 0.00653 0.00768 Alpha virt. eigenvalues -- 0.02085 0.04127 0.05095 0.05999 0.06598 Alpha virt. eigenvalues -- 0.07837 0.08769 0.09300 0.10287 0.10658 Alpha virt. eigenvalues -- 0.11941 0.12933 0.13241 0.14527 0.15457 Alpha virt. eigenvalues -- 0.17020 0.18968 0.21099 0.22017 0.23506 Alpha virt. eigenvalues -- 0.24156 0.25279 0.25698 0.25811 0.27339 Alpha virt. eigenvalues -- 0.28562 0.29129 0.29899 0.32008 0.32581 Alpha virt. eigenvalues -- 0.33726 0.37202 0.37724 0.40684 0.44981 Alpha virt. eigenvalues -- 0.45765 0.46483 0.49291 0.51850 0.52872 Alpha virt. eigenvalues -- 0.56280 0.56654 0.57510 0.58595 0.62571 Alpha virt. eigenvalues -- 0.64008 0.66255 0.66350 0.66839 0.70739 Alpha virt. eigenvalues -- 0.72027 0.73972 0.80707 0.81792 0.85370 Alpha virt. eigenvalues -- 0.86853 0.89228 0.93854 0.94857 0.98195 Alpha virt. eigenvalues -- 0.99299 1.03796 1.04295 1.07248 1.09955 Alpha virt. eigenvalues -- 1.10065 1.11155 1.12282 1.12470 1.15461 Alpha virt. eigenvalues -- 1.16173 1.17974 1.18406 1.25205 1.25441 Alpha virt. eigenvalues -- 1.32997 1.38760 1.40686 1.42931 1.48946 Alpha virt. eigenvalues -- 1.49964 1.51466 1.59159 1.60269 1.62823 Alpha virt. eigenvalues -- 1.65659 1.66303 1.70453 1.71388 1.80129 Alpha virt. eigenvalues -- 1.88766 1.94658 1.96358 1.98765 2.16984 Alpha virt. eigenvalues -- 2.17916 2.20510 2.25487 2.25533 2.40264 Alpha virt. eigenvalues -- 2.40815 2.44281 2.53588 2.54434 2.60073 Alpha virt. eigenvalues -- 2.61887 2.69864 2.75267 2.75910 2.76481 Alpha virt. eigenvalues -- 2.88141 2.91482 2.97771 3.04070 3.13180 Alpha virt. eigenvalues -- 3.13769 3.14727 3.17978 3.25499 3.30579 Alpha virt. eigenvalues -- 3.31350 3.36481 3.38032 3.43685 3.47964 Alpha virt. eigenvalues -- 3.49173 3.49560 3.50877 3.57836 3.59165 Alpha virt. eigenvalues -- 3.64557 3.68294 3.72369 3.77964 3.78152 Alpha virt. eigenvalues -- 3.87553 4.05457 4.31113 4.31877 4.72157 Alpha virt. eigenvalues -- 4.92083 4.98145 5.01127 5.11572 5.18510 Alpha virt. eigenvalues -- 5.38817 5.68410 5.82940 5.98198 6.69551 Alpha virt. eigenvalues -- 6.73448 6.75905 6.79921 6.81168 6.92883 Alpha virt. eigenvalues -- 6.99115 7.01292 7.03212 7.10356 7.17425 Alpha virt. eigenvalues -- 7.18856 7.19648 7.35502 7.44538 23.69881 Alpha virt. eigenvalues -- 23.87024 23.91114 23.97096 49.88258 49.94055 Alpha virt. eigenvalues -- 49.96408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163868 0.193212 0.092681 -0.036509 0.275721 -0.073501 2 C 0.193212 5.163868 0.275721 -0.036509 0.092681 -0.010376 3 C 0.092681 0.275721 4.816809 0.203088 -0.181119 0.011276 4 O -0.036509 -0.036509 0.203088 8.075503 0.203088 -0.000018 5 C 0.275721 0.092681 -0.181119 0.203088 4.816809 0.363087 6 O -0.073501 -0.010376 0.011276 -0.000018 0.363087 8.099349 7 O -0.010376 -0.073501 0.363087 -0.000018 0.011276 0.000456 8 H -0.031588 0.398481 -0.031343 0.004400 0.008948 -0.000713 9 H 0.398481 -0.031588 0.008948 0.004400 -0.031343 0.002487 7 8 9 1 C -0.010376 -0.031588 0.398481 2 C -0.073501 0.398481 -0.031588 3 C 0.363087 -0.031343 0.008948 4 O -0.000018 0.004400 0.004400 5 C 0.011276 0.008948 -0.031343 6 O 0.000456 -0.000713 0.002487 7 O 8.099349 0.002487 -0.000713 8 H 0.002487 0.519750 -0.002324 9 H -0.000713 -0.002324 0.519750 Mulliken charges: 1 1 C 0.028009 2 C 0.028009 3 C 0.440851 4 O -0.417427 5 C 0.440851 6 O -0.392047 7 O -0.392047 8 H 0.131901 9 H 0.131901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159910 2 C 0.159910 3 C 0.440851 4 O -0.417427 5 C 0.440851 6 O -0.392047 7 O -0.392047 Electronic spatial extent (au): = 645.7393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9305 Tot= 3.9305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3092 YY= -51.5355 ZZ= -35.7618 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5597 YY= -9.6667 ZZ= 6.1070 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.6949 XYY= 0.0000 XXY= -0.0000 XXZ= 3.6821 XZZ= 0.0000 YZZ= -0.0000 YYZ= -10.6199 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.3188 YYYY= -655.8659 ZZZZ= -182.7560 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.9742 XXZZ= -43.2579 YYZZ= -122.9088 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.684675035644D+02 E-N=-1.425742629559D+03 KE= 3.773805319708D+02 Symmetry A1 KE= 2.149421502172D+02 Symmetry A2 KE= 3.539917096670D+00 Symmetry B1 KE= 1.074204019604D+01 Symmetry B2 KE= 1.481564244608D+02 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 -0.035376989 -0.000000000 0.098191162 2 6 -0.035376989 -0.000000000 -0.098191162 3 6 0.006450555 0.000000000 0.089420741 4 8 0.005887198 -0.000000000 -0.000000000 5 6 0.006450555 0.000000000 -0.089420741 6 8 0.011319437 -0.000000000 0.103896827 7 8 0.011319437 -0.000000000 -0.103896827 8 1 0.014663398 0.000000000 0.008440432 9 1 0.014663398 0.000000000 -0.008440432 ------------------------------------------------------------------- Cartesian Forces: Max 0.103896827 RMS 0.047263627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099272989 RMS 0.030291378 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01491 0.01587 0.01611 0.01743 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.22803 0.24729 Eigenvalues --- 0.25000 0.25000 0.34813 0.34813 0.37897 Eigenvalues --- 0.38204 0.41790 0.41790 0.41790 0.74643 Eigenvalues --- 0.74643 RFO step: Lambda=-6.51192685D-02 EMin= 1.49133042D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.06622187 RMS(Int)= 0.00290299 Iteration 2 RMS(Cart)= 0.00311782 RMS(Int)= 0.00004011 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00003955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003955 ClnCor: largest displacement from symmetrization is 7.89D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.06798 0.00000 -0.11025 -0.11019 2.58173 R2 2.69191 0.02643 0.00000 0.04273 0.04275 2.73466 R3 2.05980 -0.00848 0.00000 -0.01605 -0.01605 2.04376 R4 2.69191 0.02643 0.00000 0.04273 0.04275 2.73466 R5 2.05980 -0.00848 0.00000 -0.01605 -0.01605 2.04376 R6 2.69191 -0.02759 0.00000 -0.04452 -0.04458 2.64734 R7 2.40940 -0.09927 0.00000 -0.09566 -0.09566 2.31374 R8 2.69191 -0.02759 0.00000 -0.04452 -0.04458 2.64734 R9 2.40940 -0.09927 0.00000 -0.09566 -0.09566 2.31374 A1 1.88496 -0.00233 0.00000 -0.00657 -0.00647 1.87848 A2 2.09440 0.01624 0.00000 0.05567 0.05562 2.15001 A3 2.30383 -0.01392 0.00000 -0.04910 -0.04915 2.25469 A4 1.88496 -0.00233 0.00000 -0.00657 -0.00647 1.87848 A5 2.09440 0.01624 0.00000 0.05567 0.05562 2.15001 A6 2.30383 -0.01392 0.00000 -0.04910 -0.04915 2.25469 A7 1.88496 0.00830 0.00000 0.02092 0.02090 1.90585 A8 2.09440 0.03521 0.00000 0.08722 0.08723 2.18163 A9 2.30383 -0.04351 0.00000 -0.10814 -0.10813 2.19570 A10 1.88496 -0.01195 0.00000 -0.02871 -0.02885 1.85610 A11 1.88496 0.00830 0.00000 0.02092 0.02090 1.90585 A12 2.09440 0.03521 0.00000 0.08722 0.08723 2.18163 A13 2.30383 -0.04351 0.00000 -0.10814 -0.10813 2.19570 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.099273 0.000450 NO RMS Force 0.030291 0.000300 NO Maximum Displacement 0.207246 0.001800 NO RMS Displacement 0.066009 0.001200 NO Predicted change in Energy=-3.394312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044762 -0.000000 0.029154 2 6 0 -0.044762 0.000000 1.395346 3 6 0 1.334398 0.000000 1.833614 4 8 0 2.174097 -0.000000 0.712250 5 6 0 1.334398 -0.000000 -0.409114 6 8 0 1.699904 -0.000000 -1.577663 7 8 0 1.699904 0.000000 3.002163 8 1 0 -0.949868 0.000000 1.987331 9 1 0 -0.949868 -0.000000 -0.562831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366192 0.000000 3 C 2.271158 1.447122 0.000000 4 O 2.321628 2.321628 1.400911 0.000000 5 C 1.447122 2.271158 2.242729 1.400911 0.000000 6 O 2.371861 3.447121 3.430803 2.338496 1.224378 7 O 3.447121 2.371861 1.224378 2.338496 3.430803 8 H 2.157237 1.081509 2.289432 3.374165 3.310713 9 H 1.081509 2.157237 3.310713 3.374165 2.289432 6 7 8 9 6 O 0.000000 7 O 4.579827 0.000000 8 H 4.441900 2.837460 0.000000 9 H 2.837460 4.441900 2.550161 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.683096 -1.208105 2 6 0 -0.000000 -0.683096 -1.208105 3 6 0 -0.000000 -1.121364 0.171055 4 8 0 -0.000000 0.000000 1.010754 5 6 0 0.000000 1.121364 0.171055 6 8 0 -0.000000 2.289913 0.536562 7 8 0 -0.000000 -2.289913 0.536562 8 1 0 0.000000 -1.275081 -2.113211 9 1 0 0.000000 1.275081 -2.113211 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2089960 2.3793723 1.7889264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6152773593 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.58D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) 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) = -379.403459264 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0041 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 -0.019982362 -0.000000000 0.051880320 2 6 -0.019982362 -0.000000000 -0.051880320 3 6 0.014378987 0.000000000 0.057364755 4 8 -0.006777093 -0.000000000 0.000000000 5 6 0.014378987 0.000000000 -0.057364755 6 8 0.001023411 -0.000000000 0.048359467 7 8 0.001023411 -0.000000000 -0.048359467 8 1 0.007968511 0.000000000 0.008120957 9 1 0.007968511 0.000000000 -0.008120957 ------------------------------------------------------------------- Cartesian Forces: Max 0.057364755 RMS 0.025935004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045848860 RMS 0.014034887 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-02 DEPred=-3.39D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01493 0.01616 0.01640 0.01744 0.01765 Eigenvalues --- 0.01765 0.14694 0.16000 0.22436 0.22784 Eigenvalues --- 0.25000 0.28043 0.34813 0.34924 0.37665 Eigenvalues --- 0.38316 0.39570 0.41790 0.43682 0.66394 Eigenvalues --- 0.74643 RFO step: Lambda=-4.90921441D-03 EMin= 1.49314050D-02 Quartic linear search produced a step of 0.62708. Iteration 1 RMS(Cart)= 0.04545031 RMS(Int)= 0.00188429 Iteration 2 RMS(Cart)= 0.00210385 RMS(Int)= 0.00009824 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00009822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009822 ClnCor: largest displacement from symmetrization is 5.46D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58173 -0.02562 -0.06910 0.00575 -0.06351 2.51821 R2 2.73466 0.01694 0.02681 0.02448 0.05124 2.78590 R3 2.04376 -0.00222 -0.01006 0.00579 -0.00427 2.03949 R4 2.73466 0.01694 0.02681 0.02448 0.05124 2.78590 R5 2.04376 -0.00222 -0.01006 0.00579 -0.00427 2.03949 R6 2.64734 -0.00934 -0.02795 0.00662 -0.02120 2.62614 R7 2.31374 -0.04585 -0.05999 -0.01909 -0.07908 2.23466 R8 2.64734 -0.00934 -0.02795 0.00662 -0.02120 2.62614 R9 2.31374 -0.04585 -0.05999 -0.01909 -0.07908 2.23466 A1 1.87848 0.00151 -0.00406 0.01712 0.01283 1.89131 A2 2.15001 0.01064 0.03488 0.03324 0.06824 2.21825 A3 2.25469 -0.01216 -0.03082 -0.05037 -0.08107 2.17362 A4 1.87848 0.00151 -0.00406 0.01712 0.01283 1.89131 A5 2.15001 0.01064 0.03488 0.03324 0.06824 2.21825 A6 2.25469 -0.01216 -0.03082 -0.05037 -0.08107 2.17362 A7 1.90585 -0.00387 0.01310 -0.04839 -0.03523 1.87063 A8 2.18163 0.01977 0.05470 0.02882 0.08349 2.26512 A9 2.19570 -0.01589 -0.06781 0.01958 -0.04826 2.14744 A10 1.85610 0.00472 -0.01809 0.06254 0.04480 1.90090 A11 1.90585 -0.00387 0.01310 -0.04839 -0.03523 1.87063 A12 2.18163 0.01977 0.05470 0.02882 0.08349 2.26512 A13 2.19570 -0.01589 -0.06781 0.01958 -0.04826 2.14744 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.045849 0.000450 NO RMS Force 0.014035 0.000300 NO Maximum Displacement 0.110130 0.001800 NO RMS Displacement 0.044999 0.001200 NO Predicted change in Energy=-1.192760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076906 -0.000000 0.045959 2 6 0 -0.076906 0.000000 1.378541 3 6 0 1.322250 0.000000 1.843012 4 8 0 2.130104 0.000000 0.712250 5 6 0 1.322250 -0.000000 -0.418512 6 8 0 1.754063 -0.000000 -1.519385 7 8 0 1.754063 0.000000 2.943885 8 1 0 -0.937740 0.000000 2.029498 9 1 0 -0.937740 -0.000000 -0.604998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332581 0.000000 3 C 2.277506 1.474236 0.000000 4 O 2.305393 2.305393 1.389694 0.000000 5 C 1.474236 2.277506 2.261523 1.389694 0.000000 6 O 2.408890 3.427888 3.390011 2.263095 1.182533 7 O 3.427888 2.408890 1.182533 2.263095 3.390011 8 H 2.162282 1.079251 2.267672 3.338685 3.331713 9 H 1.079251 2.162282 3.331713 3.338685 2.267672 6 7 8 9 6 O 0.000000 7 O 4.463270 0.000000 8 H 4.454254 2.842870 0.000000 9 H 2.842870 4.454254 2.634496 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666291 -1.240396 2 6 0 -0.000000 -0.666291 -1.240396 3 6 0 -0.000000 -1.130762 0.158760 4 8 0 0.000000 -0.000000 0.966614 5 6 0 0.000000 1.130762 0.158760 6 8 0 0.000000 2.231635 0.590573 7 8 0 -0.000000 -2.231635 0.590573 8 1 0 -0.000000 -1.317248 -2.101231 9 1 0 0.000000 1.317248 -2.101231 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9846297 2.4754726 1.8277032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3991833791 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.50D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -379.413609472 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0031 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 -0.009401571 -0.000000000 0.007929401 2 6 -0.009401571 -0.000000000 -0.007929401 3 6 -0.003026153 0.000000000 -0.008263259 4 8 0.006883946 -0.000000000 -0.000000000 5 6 -0.003026153 0.000000000 0.008263259 6 8 0.006747001 -0.000000000 -0.013171156 7 8 0.006747001 -0.000000000 0.013171156 8 1 0.002238750 0.000000000 0.003133859 9 1 0.002238750 0.000000000 -0.003133859 ------------------------------------------------------------------- Cartesian Forces: Max 0.013171156 RMS 0.006001437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014725352 RMS 0.004169361 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-02 DEPred=-1.19D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 8.4853D-01 7.8574D-01 Trust test= 8.51D-01 RLast= 2.62D-01 DXMaxT set to 7.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01488 0.01634 0.01659 0.01745 0.01765 Eigenvalues --- 0.01765 0.14312 0.16000 0.22746 0.23907 Eigenvalues --- 0.25000 0.28001 0.34813 0.34928 0.37742 Eigenvalues --- 0.37904 0.38310 0.41790 0.45137 0.74643 Eigenvalues --- 0.83473 RFO step: Lambda=-1.35971896D-03 EMin= 1.48830127D-02 Quartic linear search produced a step of -0.00869. Iteration 1 RMS(Cart)= 0.01248836 RMS(Int)= 0.00018184 Iteration 2 RMS(Cart)= 0.00016587 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51821 -0.00119 0.00055 -0.00706 -0.00651 2.51170 R2 2.78590 0.00793 -0.00045 0.02111 0.02066 2.80656 R3 2.03949 0.00010 0.00004 -0.00017 -0.00013 2.03936 R4 2.78590 0.00793 -0.00045 0.02111 0.02066 2.80656 R5 2.03949 0.00010 0.00004 -0.00017 -0.00013 2.03936 R6 2.62614 0.00306 0.00018 0.00569 0.00587 2.63201 R7 2.23466 0.01473 0.00069 0.01513 0.01582 2.25048 R8 2.62614 0.00306 0.00018 0.00569 0.00587 2.63201 R9 2.23466 0.01473 0.00069 0.01513 0.01582 2.25048 A1 1.89131 -0.00031 -0.00011 -0.00121 -0.00131 1.89000 A2 2.21825 0.00408 -0.00059 0.02829 0.02769 2.24594 A3 2.17362 -0.00377 0.00070 -0.02708 -0.02638 2.14724 A4 1.89131 -0.00031 -0.00011 -0.00121 -0.00131 1.89000 A5 2.21825 0.00408 -0.00059 0.02829 0.02769 2.24594 A6 2.17362 -0.00377 0.00070 -0.02708 -0.02638 2.14724 A7 1.87063 0.00124 0.00031 0.00428 0.00459 1.87521 A8 2.26512 0.00102 -0.00073 0.00854 0.00781 2.27293 A9 2.14744 -0.00226 0.00042 -0.01282 -0.01240 2.13504 A10 1.90090 -0.00186 -0.00039 -0.00616 -0.00655 1.89435 A11 1.87063 0.00124 0.00031 0.00428 0.00459 1.87521 A12 2.26512 0.00102 -0.00073 0.00854 0.00781 2.27293 A13 2.14744 -0.00226 0.00042 -0.01282 -0.01240 2.13504 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014725 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.041232 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-6.815458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090637 -0.000000 0.047682 2 6 0 -0.090637 0.000000 1.376818 3 6 0 1.319509 0.000000 1.842882 4 8 0 2.132878 0.000000 0.712250 5 6 0 1.319509 -0.000000 -0.418382 6 8 0 1.764474 -0.000000 -1.523034 7 8 0 1.764474 0.000000 2.947534 8 1 0 -0.933065 0.000000 2.051317 9 1 0 -0.933065 -0.000000 -0.626817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329136 0.000000 3 C 2.282818 1.485169 0.000000 4 O 2.320704 2.320704 1.392802 0.000000 5 C 1.485169 2.282818 2.261265 1.392802 0.000000 6 O 2.430758 3.442467 3.395200 2.265439 1.190903 7 O 3.442467 2.430758 1.190903 2.265439 3.395200 8 H 2.173531 1.079182 2.262196 3.345610 3.342679 9 H 1.079182 2.173531 3.342679 3.345610 2.262196 6 7 8 9 6 O 0.000000 7 O 4.470568 0.000000 8 H 4.478024 2.842520 0.000000 9 H 2.842520 4.478024 2.678134 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664568 -1.254136 2 6 0 -0.000000 -0.664568 -1.254136 3 6 0 -0.000000 -1.130632 0.156010 4 8 0 -0.000000 -0.000000 0.969379 5 6 0 0.000000 1.130632 0.156010 6 8 0 0.000000 2.235284 0.600975 7 8 0 -0.000000 -2.235284 0.600975 8 1 0 -0.000000 -1.339067 -2.096564 9 1 0 0.000000 1.339067 -2.096564 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8664566 2.4685054 1.8157423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3278365976 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.51D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -379.414344488 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0034 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 -0.001738661 -0.000000000 0.000605139 2 6 -0.001738661 -0.000000000 -0.000605139 3 6 0.002632232 0.000000000 0.001143470 4 8 -0.000620854 -0.000000000 0.000000000 5 6 0.002632232 0.000000000 -0.001143470 6 8 -0.001426813 -0.000000000 0.000454612 7 8 -0.001426813 -0.000000000 -0.000454612 8 1 0.000843669 0.000000000 0.001283846 9 1 0.000843669 0.000000000 -0.001283846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632232 RMS 0.001102876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647904 RMS 0.000745475 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.35D-04 DEPred=-6.82D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 1.3215D+00 2.1018D-01 Trust test= 1.08D+00 RLast= 7.01D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01490 0.01637 0.01662 0.01746 0.01765 Eigenvalues --- 0.01765 0.10920 0.16000 0.22744 0.24677 Eigenvalues --- 0.25000 0.29960 0.34813 0.34954 0.37194 Eigenvalues --- 0.37728 0.38926 0.41790 0.45353 0.74643 Eigenvalues --- 0.88991 RFO step: Lambda=-1.09685119D-04 EMin= 1.48968437D-02 Quartic linear search produced a step of 0.10043. Iteration 1 RMS(Cart)= 0.00653541 RMS(Int)= 0.00004940 Iteration 2 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 4.49D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51170 0.00092 -0.00065 0.00124 0.00059 2.51229 R2 2.80656 0.00093 0.00207 0.00308 0.00516 2.81172 R3 2.03936 0.00014 -0.00001 0.00030 0.00029 2.03964 R4 2.80656 0.00093 0.00207 0.00308 0.00516 2.81172 R5 2.03936 0.00014 -0.00001 0.00030 0.00029 2.03964 R6 2.63201 0.00018 0.00059 -0.00019 0.00040 2.63242 R7 2.25048 -0.00095 0.00159 -0.00297 -0.00138 2.24910 R8 2.63201 0.00018 0.00059 -0.00019 0.00040 2.63242 R9 2.25048 -0.00095 0.00159 -0.00297 -0.00138 2.24910 A1 1.89000 -0.00018 -0.00013 -0.00050 -0.00064 1.88937 A2 2.24594 0.00165 0.00278 0.01174 0.01452 2.26046 A3 2.14724 -0.00147 -0.00265 -0.01123 -0.01388 2.13336 A4 1.89000 -0.00018 -0.00013 -0.00050 -0.00064 1.88937 A5 2.24594 0.00165 0.00278 0.01174 0.01452 2.26046 A6 2.14724 -0.00147 -0.00265 -0.01123 -0.01388 2.13336 A7 1.87521 0.00009 0.00046 0.00025 0.00071 1.87592 A8 2.27293 -0.00134 0.00078 -0.00481 -0.00402 2.26890 A9 2.13504 0.00125 -0.00125 0.00456 0.00332 2.13836 A10 1.89435 0.00018 -0.00066 0.00051 -0.00015 1.89420 A11 1.87521 0.00009 0.00046 0.00025 0.00071 1.87592 A12 2.27293 -0.00134 0.00078 -0.00481 -0.00402 2.26890 A13 2.13504 0.00125 -0.00125 0.00456 0.00332 2.13836 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.023454 0.001800 NO RMS Displacement 0.006528 0.001200 NO Predicted change in Energy=-6.007995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093541 -0.000000 0.047526 2 6 0 -0.093541 0.000000 1.376974 3 6 0 1.319492 0.000000 1.842996 4 8 0 2.133068 0.000000 0.712250 5 6 0 1.319492 -0.000000 -0.418496 6 8 0 1.760440 -0.000000 -1.523970 7 8 0 1.760440 0.000000 2.948470 8 1 0 -0.926204 0.000000 2.063728 9 1 0 -0.926204 -0.000000 -0.639228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329447 0.000000 3 C 2.284814 1.487898 0.000000 4 O 2.323714 2.323714 1.393016 0.000000 5 C 1.487898 2.284814 2.261493 1.393016 0.000000 6 O 2.430400 3.442778 3.395718 2.267054 1.190171 7 O 3.442778 2.430400 1.190171 2.267054 3.395718 8 H 2.181375 1.079333 2.256518 3.344494 3.347326 9 H 1.079333 2.181375 3.347326 3.344494 2.256518 6 7 8 9 6 O 0.000000 7 O 4.472440 0.000000 8 H 4.482146 2.828573 0.000000 9 H 2.828573 4.482146 2.702956 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664724 -1.255353 2 6 0 -0.000000 -0.664724 -1.255353 3 6 0 -0.000000 -1.130746 0.157680 4 8 0 -0.000000 -0.000000 0.971257 5 6 0 0.000000 1.130746 0.157680 6 8 0 -0.000000 2.236220 0.598628 7 8 0 -0.000000 -2.236220 0.598628 8 1 0 0.000000 -1.351478 -2.088016 9 1 0 0.000000 1.351478 -2.088016 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8680042 2.4659471 1.8144658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2343453285 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.53D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -379.414417224 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0034 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 -0.000075937 -0.000000000 0.000149887 2 6 -0.000075937 -0.000000000 -0.000149887 3 6 0.000688807 0.000000000 -0.000584256 4 8 -0.000423507 -0.000000000 -0.000000000 5 6 0.000688807 0.000000000 0.000584256 6 8 -0.000545548 -0.000000000 -0.000198710 7 8 -0.000545548 -0.000000000 0.000198710 8 1 0.000144431 0.000000000 0.000243645 9 1 0.000144431 0.000000000 -0.000243645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688807 RMS 0.000316351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723141 RMS 0.000246044 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.27D-05 DEPred=-6.01D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.3215D+00 9.1052D-02 Trust test= 1.21D+00 RLast= 3.04D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01490 0.01636 0.01661 0.01746 0.01765 Eigenvalues --- 0.01765 0.09361 0.16000 0.22744 0.23419 Eigenvalues --- 0.25000 0.28566 0.34813 0.34905 0.37728 Eigenvalues --- 0.37824 0.38902 0.41790 0.46044 0.74643 Eigenvalues --- 0.89324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.27508797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27239 -0.27239 Iteration 1 RMS(Cart)= 0.00220082 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.71D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51229 -0.00018 0.00016 -0.00096 -0.00080 2.51149 R2 2.81172 -0.00015 0.00140 -0.00114 0.00027 2.81199 R3 2.03964 0.00004 0.00008 0.00005 0.00013 2.03977 R4 2.81172 -0.00015 0.00140 -0.00114 0.00027 2.81199 R5 2.03964 0.00004 0.00008 0.00005 0.00013 2.03977 R6 2.63242 -0.00021 0.00011 -0.00070 -0.00059 2.63183 R7 2.24910 -0.00002 -0.00038 0.00051 0.00013 2.24923 R8 2.63242 -0.00021 0.00011 -0.00070 -0.00059 2.63183 R9 2.24910 -0.00002 -0.00038 0.00051 0.00013 2.24923 A1 1.88937 -0.00006 -0.00017 -0.00021 -0.00038 1.88899 A2 2.26046 0.00032 0.00395 -0.00019 0.00377 2.26423 A3 2.13336 -0.00026 -0.00378 0.00040 -0.00339 2.12997 A4 1.88937 -0.00006 -0.00017 -0.00021 -0.00038 1.88899 A5 2.26046 0.00032 0.00395 -0.00019 0.00377 2.26423 A6 2.13336 -0.00026 -0.00378 0.00040 -0.00339 2.12997 A7 1.87592 0.00014 0.00019 0.00074 0.00094 1.87686 A8 2.26890 -0.00072 -0.00110 -0.00232 -0.00342 2.26548 A9 2.13836 0.00058 0.00090 0.00158 0.00248 2.14084 A10 1.89420 -0.00016 -0.00004 -0.00107 -0.00111 1.89309 A11 1.87592 0.00014 0.00019 0.00074 0.00094 1.87686 A12 2.26890 -0.00072 -0.00110 -0.00232 -0.00342 2.26548 A13 2.13836 0.00058 0.00090 0.00158 0.00248 2.14084 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.005801 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-6.375912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093588 -0.000000 0.047737 2 6 0 -0.093588 0.000000 1.376763 3 6 0 1.319758 0.000000 1.842292 4 8 0 2.133781 0.000000 0.712250 5 6 0 1.319758 -0.000000 -0.417792 6 8 0 1.757370 -0.000000 -1.524665 7 8 0 1.757370 0.000000 2.949165 8 1 0 -0.923710 0.000000 2.066692 9 1 0 -0.923710 -0.000000 -0.642192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329026 0.000000 3 C 2.284289 1.488040 0.000000 4 O 2.324381 2.324381 1.392706 0.000000 5 C 1.488040 2.284289 2.260085 1.392706 0.000000 6 O 2.428681 3.441559 3.395277 2.268363 1.190240 7 O 3.441559 2.428681 1.190240 2.268363 3.395277 8 H 2.182952 1.079400 2.254662 3.344063 3.347508 9 H 1.079400 2.182952 3.347508 3.344063 2.254662 6 7 8 9 6 O 0.000000 7 O 4.473829 0.000000 8 H 4.481744 2.822578 0.000000 9 H 2.822578 4.481744 2.708884 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664513 -1.254683 2 6 0 -0.000000 -0.664513 -1.254683 3 6 0 0.000000 -1.130042 0.158662 4 8 0 -0.000000 0.000000 0.972685 5 6 0 0.000000 1.130042 0.158662 6 8 0 0.000000 2.236915 0.596274 7 8 0 -0.000000 -2.236915 0.596274 8 1 0 0.000000 -1.354442 -2.084805 9 1 0 0.000000 1.354442 -2.084805 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8778103 2.4650975 1.8146891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2534598329 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.53D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -379.414423850 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0034 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 0.000094300 -0.000000000 -0.000282665 2 6 0.000094300 -0.000000000 0.000282665 3 6 0.000044082 0.000000000 -0.000108226 4 8 -0.000178472 -0.000000000 0.000000000 5 6 0.000044082 0.000000000 0.000108226 6 8 -0.000060101 -0.000000000 0.000066450 7 8 -0.000060101 -0.000000000 -0.000066450 8 1 0.000010955 0.000000000 0.000001842 9 1 0.000010955 0.000000000 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282665 RMS 0.000096810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200794 RMS 0.000059362 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.63D-06 DEPred=-6.38D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-03 DXNew= 1.3215D+00 2.8749D-02 Trust test= 1.04D+00 RLast= 9.58D-03 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01491 0.01635 0.01660 0.01746 0.01765 Eigenvalues --- 0.01765 0.09099 0.16000 0.21517 0.22744 Eigenvalues --- 0.25000 0.28437 0.34813 0.34938 0.37405 Eigenvalues --- 0.37723 0.39461 0.41790 0.47825 0.74643 Eigenvalues --- 0.88949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.42724509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09046 -0.10832 0.01786 Iteration 1 RMS(Cart)= 0.00019265 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.57D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51149 0.00020 -0.00008 0.00063 0.00054 2.51204 R2 2.81199 -0.00013 -0.00007 -0.00026 -0.00033 2.81166 R3 2.03977 -0.00001 0.00001 -0.00003 -0.00002 2.03975 R4 2.81199 -0.00013 -0.00007 -0.00026 -0.00033 2.81166 R5 2.03977 -0.00001 0.00001 -0.00003 -0.00002 2.03975 R6 2.63183 -0.00013 -0.00006 -0.00029 -0.00035 2.63149 R7 2.24923 -0.00008 0.00004 -0.00008 -0.00005 2.24918 R8 2.63183 -0.00013 -0.00006 -0.00029 -0.00035 2.63149 R9 2.24923 -0.00008 0.00004 -0.00008 -0.00005 2.24918 A1 1.88899 -0.00005 -0.00002 -0.00013 -0.00016 1.88883 A2 2.26423 0.00003 0.00008 0.00007 0.00016 2.26438 A3 2.12997 0.00001 -0.00006 0.00006 -0.00000 2.12997 A4 1.88899 -0.00005 -0.00002 -0.00013 -0.00016 1.88883 A5 2.26423 0.00003 0.00008 0.00007 0.00016 2.26438 A6 2.12997 0.00001 -0.00006 0.00006 -0.00000 2.12997 A7 1.87686 0.00002 0.00007 0.00006 0.00013 1.87699 A8 2.26548 -0.00005 -0.00024 -0.00003 -0.00027 2.26521 A9 2.14084 0.00002 0.00017 -0.00003 0.00014 2.14098 A10 1.89309 0.00005 -0.00010 0.00014 0.00005 1.89313 A11 1.87686 0.00002 0.00007 0.00006 0.00013 1.87699 A12 2.26548 -0.00005 -0.00024 -0.00003 -0.00027 2.26521 A13 2.14084 0.00002 0.00017 -0.00003 0.00014 2.14098 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.711660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.488 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3927 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1902 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3927 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.1902 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 108.2309 -DE/DX = 0.0 ! ! A2 A(2,1,9) 129.7306 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.0385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2309 -DE/DX = 0.0 ! ! A5 A(1,2,8) 129.7306 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5361 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8027 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.6612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.466 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.5361 -DE/DX = 0.0 ! ! A12 A(1,5,6) 129.8027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.6612 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093588 -0.000000 0.047737 2 6 0 -0.093588 0.000000 1.376763 3 6 0 1.319758 0.000000 1.842292 4 8 0 2.133781 0.000000 0.712250 5 6 0 1.319758 -0.000000 -0.417792 6 8 0 1.757370 -0.000000 -1.524665 7 8 0 1.757370 0.000000 2.949165 8 1 0 -0.923710 0.000000 2.066692 9 1 0 -0.923710 -0.000000 -0.642192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329026 0.000000 3 C 2.284289 1.488040 0.000000 4 O 2.324381 2.324381 1.392706 0.000000 5 C 1.488040 2.284289 2.260085 1.392706 0.000000 6 O 2.428681 3.441559 3.395277 2.268363 1.190240 7 O 3.441559 2.428681 1.190240 2.268363 3.395277 8 H 2.182952 1.079400 2.254662 3.344063 3.347508 9 H 1.079400 2.182952 3.347508 3.344063 2.254662 6 7 8 9 6 O 0.000000 7 O 4.473829 0.000000 8 H 4.481744 2.822578 0.000000 9 H 2.822578 4.481744 2.708884 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.664513 -1.254683 2 6 0 -0.000000 -0.664513 -1.254683 3 6 0 0.000000 -1.130042 0.158662 4 8 0 0.000000 -0.000000 0.972685 5 6 0 0.000000 1.130042 0.158662 6 8 0 -0.000000 2.236915 0.596274 7 8 0 -0.000000 -2.236915 0.596274 8 1 0 0.000000 -1.354442 -2.084805 9 1 0 0.000000 1.354442 -2.084805 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8778103 2.4650975 1.8146891 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21190 -19.16192 -19.16191 -10.34595 -10.34593 Alpha occ. eigenvalues -- -10.24799 -10.24708 -1.16611 -1.10674 -1.06740 Alpha occ. eigenvalues -- -0.87065 -0.72049 -0.65590 -0.61893 -0.53761 Alpha occ. eigenvalues -- -0.52262 -0.50153 -0.48813 -0.46666 -0.44252 Alpha occ. eigenvalues -- -0.43525 -0.36166 -0.34622 -0.34255 -0.31464 Alpha virt. eigenvalues -- -0.12950 -0.01038 0.00262 0.01818 0.01879 Alpha virt. eigenvalues -- 0.02356 0.04024 0.05546 0.05763 0.06545 Alpha virt. eigenvalues -- 0.07838 0.09637 0.10150 0.10894 0.12608 Alpha virt. eigenvalues -- 0.13174 0.13227 0.13848 0.15706 0.17326 Alpha virt. eigenvalues -- 0.17904 0.19523 0.21524 0.21729 0.22798 Alpha virt. eigenvalues -- 0.24995 0.25869 0.26419 0.27405 0.28380 Alpha virt. eigenvalues -- 0.29390 0.30205 0.30720 0.32648 0.33659 Alpha virt. eigenvalues -- 0.34634 0.40433 0.40552 0.42604 0.43035 Alpha virt. eigenvalues -- 0.46303 0.47917 0.48803 0.52972 0.53647 Alpha virt. eigenvalues -- 0.58240 0.58616 0.59336 0.60053 0.65329 Alpha virt. eigenvalues -- 0.65914 0.67213 0.68096 0.68162 0.71994 Alpha virt. eigenvalues -- 0.73349 0.74864 0.79489 0.81633 0.85055 Alpha virt. eigenvalues -- 0.86862 0.92122 0.95352 0.95354 0.97914 Alpha virt. eigenvalues -- 1.00018 1.06023 1.07340 1.08923 1.10755 Alpha virt. eigenvalues -- 1.11215 1.11872 1.12386 1.13546 1.16108 Alpha virt. eigenvalues -- 1.16804 1.17758 1.22112 1.22443 1.22700 Alpha virt. eigenvalues -- 1.37593 1.39851 1.42074 1.50112 1.50989 Alpha virt. eigenvalues -- 1.51164 1.52348 1.62397 1.63063 1.66897 Alpha virt. eigenvalues -- 1.68064 1.68289 1.70780 1.79664 1.87768 Alpha virt. eigenvalues -- 1.89607 1.93113 2.04221 2.08383 2.14866 Alpha virt. eigenvalues -- 2.20690 2.24034 2.29235 2.37054 2.38348 Alpha virt. eigenvalues -- 2.52745 2.53589 2.57714 2.62128 2.64647 Alpha virt. eigenvalues -- 2.65433 2.69595 2.77145 2.77211 2.82419 Alpha virt. eigenvalues -- 2.90704 2.94875 2.99862 3.02844 3.08698 Alpha virt. eigenvalues -- 3.13028 3.20734 3.22835 3.28240 3.29524 Alpha virt. eigenvalues -- 3.38591 3.38650 3.40415 3.43038 3.45402 Alpha virt. eigenvalues -- 3.47550 3.47584 3.57927 3.58588 3.60221 Alpha virt. eigenvalues -- 3.64781 3.69776 3.72267 3.80483 3.87959 Alpha virt. eigenvalues -- 3.88793 4.13186 4.27877 4.31836 4.79385 Alpha virt. eigenvalues -- 4.94159 5.00225 5.04410 5.14709 5.19730 Alpha virt. eigenvalues -- 5.43782 5.74475 6.03029 6.15307 6.71916 Alpha virt. eigenvalues -- 6.75099 6.81239 6.84377 6.85407 6.95069 Alpha virt. eigenvalues -- 7.03295 7.03713 7.06763 7.11608 7.18115 Alpha virt. eigenvalues -- 7.18696 7.22842 7.46873 7.48698 23.72972 Alpha virt. eigenvalues -- 23.95681 24.04734 24.16471 49.94632 49.98737 Alpha virt. eigenvalues -- 50.06067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987760 0.406618 0.073405 -0.046289 0.241169 -0.020867 2 C 0.406618 4.987760 0.241169 -0.046289 0.073405 -0.025334 3 C 0.073405 0.241169 4.870309 0.172140 -0.133923 0.002115 4 O -0.046289 -0.046289 0.172140 8.153246 0.172140 0.013446 5 C 0.241169 0.073405 -0.133923 0.172140 4.870309 0.314203 6 O -0.020867 -0.025334 0.002115 0.013446 0.314203 8.117849 7 O -0.025334 -0.020867 0.314203 0.013446 0.002115 0.000973 8 H -0.029906 0.402530 -0.043896 0.003520 0.015380 -0.000666 9 H 0.402530 -0.029906 0.015380 0.003520 -0.043896 0.005571 7 8 9 1 C -0.025334 -0.029906 0.402530 2 C -0.020867 0.402530 -0.029906 3 C 0.314203 -0.043896 0.015380 4 O 0.013446 0.003520 0.003520 5 C 0.002115 0.015380 -0.043896 6 O 0.000973 -0.000666 0.005571 7 O 8.117849 0.005571 -0.000666 8 H 0.005571 0.524522 -0.003779 9 H -0.000666 -0.003779 0.524522 Mulliken charges: 1 1 C 0.010913 2 C 0.010913 3 C 0.489096 4 O -0.438882 5 C 0.489096 6 O -0.407291 7 O -0.407291 8 H 0.126723 9 H 0.126723 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137635 2 C 0.137635 3 C 0.489096 4 O -0.438882 5 C 0.489096 6 O -0.407291 7 O -0.407291 Electronic spatial extent (au): = 610.8076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.2926 Tot= 4.2926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7145 YY= -48.6599 ZZ= -36.3367 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1892 YY= -7.7562 ZZ= 4.5670 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -6.5811 XYY= 0.0000 XXY= -0.0000 XXZ= 4.1207 XZZ= 0.0000 YZZ= -0.0000 YYZ= -11.9757 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.9713 YYYY= -573.3648 ZZZZ= -205.9255 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -85.1505 XXZZ= -45.9016 YYZZ= -112.9775 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.752534598329D+02 E-N=-1.440042502533D+03 KE= 3.781128590622D+02 Symmetry A1 KE= 2.152796039105D+02 Symmetry A2 KE= 3.652477446788D+00 Symmetry B1 KE= 1.072753271857D+01 Symmetry B2 KE= 1.484532449863D+02 B after Tr= -0.008724 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 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 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 O,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.32902554 B2=1.48804033 B3=1.39270566 B4=1.48804033 B5=1.19023954 B6=1.19023954 B7=1.07940013 B8=1.07940013 A1=108.23091862 A2=107.53606175 A3=108.23091862 A4=129.80272347 A5=129.80272347 A6=129.73058465 A7=129.73058465 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C4H2O3\ESSELMAN\18-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H2O3 maleic anhydride\\0,1\ C,-0.0935879639,0.,0.0477372312\C,-0.0935879639,0.,1.3767627688\C,1.31 97577537,0.,1.8422924784\O,2.1337805067,0.,0.71225\C,1.3197577537,0.,- 0.4177924784\O,1.7573695163,0.,-1.5246647007\O,1.7573695163,0.,2.94916 47007\H,-0.9237097792,0.,2.0666920566\H,-0.9237097792,0.,-0.6421920566 \\Version=ES64L-G16RevC.01\State=1-A1\HF=-379.4144238\RMSD=5.528e-09\R MSF=9.681e-05\Dipole=-1.6888392,0.,0.\Quadrupole=3.3954579,2.3710719,- 5.7665297,0.,0.,0.\PG=C02V [C2(O1),SGV(C4H2O2)]\\@ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 18.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 18.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 14:57:11 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.chk" ----------------------- C4H2O3 maleic anhydride ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0935879639,0.,0.0477372312 C,0,-0.0935879639,0.,1.3767627688 C,0,1.3197577537,0.,1.8422924784 O,0,2.1337805067,0.,0.71225 C,0,1.3197577537,0.,-0.4177924784 O,0,1.7573695163,0.,-1.5246647007 O,0,1.7573695163,0.,2.9491647007 H,0,-0.9237097792,0.,2.0666920566 H,0,-0.9237097792,0.,-0.6421920566 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.488 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0794 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3927 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3927 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1902 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2309 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 129.7306 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.0385 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.2309 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 129.7306 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.0385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.5361 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 129.8027 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.6612 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.466 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 107.5361 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 129.8027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.6612 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 180.0 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 -0.093588 -0.000000 0.047737 2 6 0 -0.093588 0.000000 1.376763 3 6 0 1.319758 0.000000 1.842292 4 8 0 2.133781 -0.000000 0.712250 5 6 0 1.319758 -0.000000 -0.417792 6 8 0 1.757370 -0.000000 -1.524665 7 8 0 1.757370 0.000000 2.949165 8 1 0 -0.923710 0.000000 2.066692 9 1 0 -0.923710 -0.000000 -0.642192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329026 0.000000 3 C 2.284289 1.488040 0.000000 4 O 2.324381 2.324381 1.392706 0.000000 5 C 1.488040 2.284289 2.260085 1.392706 0.000000 6 O 2.428681 3.441559 3.395277 2.268363 1.190240 7 O 3.441559 2.428681 1.190240 2.268363 3.395277 8 H 2.182952 1.079400 2.254662 3.344063 3.347508 9 H 1.079400 2.182952 3.347508 3.344063 2.254662 6 7 8 9 6 O 0.000000 7 O 4.473829 0.000000 8 H 4.481744 2.822578 0.000000 9 H 2.822578 4.481744 2.708884 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.664513 -1.254683 2 6 0 -0.000000 -0.664513 -1.254683 3 6 0 0.000000 -1.130042 0.158662 4 8 0 -0.000000 -0.000000 0.972685 5 6 0 0.000000 1.130042 0.158662 6 8 0 -0.000000 2.236915 0.596274 7 8 0 -0.000000 -2.236915 0.596274 8 1 0 0.000000 -1.354442 -2.084805 9 1 0 0.000000 1.354442 -2.084805 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8778103 2.4650975 1.8146891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A1 symmetry. There are 27 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 74 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 201 basis functions, 310 primitive gaussians, 215 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2534598329 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 201 RedAO= T EigKep= 1.53D-05 NBF= 75 27 31 68 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 75 27 31 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199565/Gau-601255.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -379.414423850 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 201 NOA= 25 NOB= 25 NVA= 176 NVB= 176 **** Warning!!: The largest alpha MO coefficient is 0.10157917D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.44D-14 5.56D-09 XBig12= 1.17D+02 8.83D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.44D-14 5.56D-09 XBig12= 4.22D+01 1.25D+00. 18 vectors produced by pass 2 Test12= 2.44D-14 5.56D-09 XBig12= 1.91D+00 2.46D-01. 18 vectors produced by pass 3 Test12= 2.44D-14 5.56D-09 XBig12= 3.12D-02 4.01D-02. 18 vectors produced by pass 4 Test12= 2.44D-14 5.56D-09 XBig12= 3.09D-04 2.68D-03. 18 vectors produced by pass 5 Test12= 2.44D-14 5.56D-09 XBig12= 2.05D-06 2.98D-04. 15 vectors produced by pass 6 Test12= 2.44D-14 5.56D-09 XBig12= 7.61D-09 1.82D-05. 6 vectors produced by pass 7 Test12= 2.44D-14 5.56D-09 XBig12= 1.43D-11 7.25D-07. 1 vectors produced by pass 8 Test12= 2.44D-14 5.56D-09 XBig12= 2.79D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 130 with 18 vectors. Isotropic polarizability for W= 0.000000 53.48 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21190 -19.16192 -19.16191 -10.34595 -10.34593 Alpha occ. eigenvalues -- -10.24799 -10.24708 -1.16611 -1.10674 -1.06740 Alpha occ. eigenvalues -- -0.87065 -0.72049 -0.65590 -0.61893 -0.53761 Alpha occ. eigenvalues -- -0.52262 -0.50153 -0.48813 -0.46666 -0.44252 Alpha occ. eigenvalues -- -0.43525 -0.36166 -0.34622 -0.34255 -0.31464 Alpha virt. eigenvalues -- -0.12950 -0.01038 0.00262 0.01818 0.01879 Alpha virt. eigenvalues -- 0.02356 0.04024 0.05546 0.05763 0.06545 Alpha virt. eigenvalues -- 0.07838 0.09637 0.10150 0.10894 0.12608 Alpha virt. eigenvalues -- 0.13174 0.13227 0.13848 0.15706 0.17326 Alpha virt. eigenvalues -- 0.17904 0.19523 0.21524 0.21729 0.22798 Alpha virt. eigenvalues -- 0.24995 0.25869 0.26419 0.27405 0.28380 Alpha virt. eigenvalues -- 0.29390 0.30205 0.30720 0.32648 0.33659 Alpha virt. eigenvalues -- 0.34634 0.40433 0.40552 0.42604 0.43035 Alpha virt. eigenvalues -- 0.46303 0.47917 0.48803 0.52972 0.53647 Alpha virt. eigenvalues -- 0.58240 0.58616 0.59336 0.60053 0.65329 Alpha virt. eigenvalues -- 0.65914 0.67213 0.68096 0.68162 0.71994 Alpha virt. eigenvalues -- 0.73349 0.74864 0.79489 0.81633 0.85055 Alpha virt. eigenvalues -- 0.86862 0.92122 0.95352 0.95354 0.97914 Alpha virt. eigenvalues -- 1.00018 1.06023 1.07340 1.08923 1.10755 Alpha virt. eigenvalues -- 1.11215 1.11872 1.12386 1.13546 1.16108 Alpha virt. eigenvalues -- 1.16804 1.17758 1.22112 1.22443 1.22700 Alpha virt. eigenvalues -- 1.37593 1.39851 1.42074 1.50112 1.50989 Alpha virt. eigenvalues -- 1.51164 1.52348 1.62397 1.63063 1.66897 Alpha virt. eigenvalues -- 1.68064 1.68289 1.70780 1.79664 1.87768 Alpha virt. eigenvalues -- 1.89607 1.93113 2.04221 2.08383 2.14866 Alpha virt. eigenvalues -- 2.20690 2.24034 2.29235 2.37054 2.38348 Alpha virt. eigenvalues -- 2.52745 2.53589 2.57714 2.62128 2.64647 Alpha virt. eigenvalues -- 2.65433 2.69595 2.77145 2.77211 2.82419 Alpha virt. eigenvalues -- 2.90704 2.94875 2.99862 3.02844 3.08698 Alpha virt. eigenvalues -- 3.13028 3.20734 3.22835 3.28240 3.29524 Alpha virt. eigenvalues -- 3.38591 3.38650 3.40415 3.43038 3.45402 Alpha virt. eigenvalues -- 3.47550 3.47584 3.57927 3.58588 3.60221 Alpha virt. eigenvalues -- 3.64781 3.69776 3.72267 3.80483 3.87959 Alpha virt. eigenvalues -- 3.88793 4.13186 4.27877 4.31836 4.79385 Alpha virt. eigenvalues -- 4.94159 5.00225 5.04410 5.14709 5.19730 Alpha virt. eigenvalues -- 5.43782 5.74475 6.03029 6.15307 6.71916 Alpha virt. eigenvalues -- 6.75099 6.81239 6.84378 6.85407 6.95069 Alpha virt. eigenvalues -- 7.03295 7.03713 7.06763 7.11608 7.18115 Alpha virt. eigenvalues -- 7.18696 7.22842 7.46873 7.48698 23.72972 Alpha virt. eigenvalues -- 23.95681 24.04734 24.16471 49.94632 49.98737 Alpha virt. eigenvalues -- 50.06067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987760 0.406618 0.073405 -0.046289 0.241169 -0.020867 2 C 0.406618 4.987760 0.241169 -0.046289 0.073405 -0.025334 3 C 0.073405 0.241169 4.870309 0.172140 -0.133923 0.002115 4 O -0.046289 -0.046289 0.172140 8.153246 0.172140 0.013446 5 C 0.241169 0.073405 -0.133923 0.172140 4.870309 0.314203 6 O -0.020867 -0.025334 0.002115 0.013446 0.314203 8.117849 7 O -0.025334 -0.020867 0.314203 0.013446 0.002115 0.000973 8 H -0.029906 0.402530 -0.043896 0.003520 0.015380 -0.000666 9 H 0.402530 -0.029906 0.015380 0.003520 -0.043896 0.005571 7 8 9 1 C -0.025334 -0.029906 0.402530 2 C -0.020867 0.402530 -0.029906 3 C 0.314203 -0.043896 0.015380 4 O 0.013446 0.003520 0.003520 5 C 0.002115 0.015380 -0.043896 6 O 0.000973 -0.000666 0.005571 7 O 8.117849 0.005571 -0.000666 8 H 0.005571 0.524523 -0.003779 9 H -0.000666 -0.003779 0.524523 Mulliken charges: 1 1 C 0.010913 2 C 0.010913 3 C 0.489097 4 O -0.438882 5 C 0.489097 6 O -0.407291 7 O -0.407291 8 H 0.126722 9 H 0.126722 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137635 2 C 0.137635 3 C 0.489097 4 O -0.438882 5 C 0.489097 6 O -0.407291 7 O -0.407291 APT charges: 1 1 C -0.092130 2 C -0.092130 3 C 1.099067 4 O -0.807798 5 C 1.099067 6 O -0.696851 7 O -0.696851 8 H 0.093814 9 H 0.093814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001684 2 C 0.001684 3 C 1.099067 4 O -0.807798 5 C 1.099067 6 O -0.696851 7 O -0.696851 Electronic spatial extent (au): = 610.8076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.2926 Tot= 4.2926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7145 YY= -48.6599 ZZ= -36.3367 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1892 YY= -7.7562 ZZ= 4.5670 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -6.5811 XYY= 0.0000 XXY= -0.0000 XXZ= 4.1207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.9757 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.9713 YYYY= -573.3648 ZZZZ= -205.9256 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1505 XXZZ= -45.9016 YYZZ= -112.9775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.752534598329D+02 E-N=-1.440042494753D+03 KE= 3.781128562405D+02 Symmetry A1 KE= 2.152796027088D+02 Symmetry A2 KE= 3.652477315161D+00 Symmetry B1 KE= 1.072753219191D+01 Symmetry B2 KE= 1.484532440247D+02 Exact polarizability: 30.986 0.000 79.513 0.000 -0.000 49.939 Approx polarizability: 46.709 0.000 142.660 0.000 -0.000 70.433 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 --- -0.0007 0.0008 0.0009 4.8516 6.5627 11.0456 Low frequencies --- 167.4235 270.5137 401.9140 Diagonal vibrational polarizability: 5.9658600 15.1430568 5.4582816 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 B1 A2 A1 Frequencies -- 167.4234 270.5136 401.9140 Red. masses -- 15.4041 4.0570 12.9601 Frc consts -- 0.2544 0.1749 1.2335 IR Inten -- 3.6017 0.0000 10.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.31 0.00 0.00 0.00 0.02 -0.24 2 6 0.08 -0.00 -0.00 -0.31 -0.00 0.00 -0.00 -0.02 -0.24 3 6 0.11 0.00 -0.00 -0.13 -0.00 0.00 -0.00 0.03 -0.12 4 8 0.69 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.35 5 6 0.11 -0.00 0.00 0.13 0.00 -0.00 0.00 -0.03 -0.12 6 8 -0.48 0.00 0.00 -0.14 0.00 -0.00 0.00 -0.26 0.47 7 8 -0.48 -0.00 0.00 0.14 -0.00 -0.00 0.00 0.26 0.47 8 1 -0.12 -0.00 -0.00 -0.61 0.00 0.00 -0.00 0.03 -0.28 9 1 -0.12 -0.00 0.00 0.61 0.00 -0.00 0.00 -0.03 -0.28 4 5 6 B2 A1 B1 Frequencies -- 559.0636 637.2241 644.9957 Red. masses -- 4.6891 10.6075 2.3125 Frc consts -- 0.8635 2.5377 0.5668 IR Inten -- 4.2687 0.8486 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.17 -0.00 0.03 0.02 0.01 0.00 -0.00 2 6 0.00 -0.15 0.17 0.00 -0.03 0.02 0.01 0.00 0.00 3 6 0.00 0.13 0.13 0.00 -0.39 -0.03 0.21 0.00 0.00 4 8 -0.00 0.13 -0.00 -0.00 0.00 -0.24 -0.14 -0.00 0.00 5 6 0.00 0.13 -0.13 0.00 0.39 -0.03 0.21 -0.00 -0.00 6 8 -0.00 -0.02 0.22 -0.00 0.40 0.14 -0.05 -0.00 -0.00 7 8 -0.00 -0.02 -0.22 -0.00 -0.40 0.14 -0.05 0.00 -0.00 8 1 -0.00 -0.43 0.41 -0.00 0.28 -0.24 -0.67 0.00 0.00 9 1 -0.00 -0.43 -0.41 -0.00 -0.28 -0.24 -0.67 0.00 0.00 7 8 9 B2 A2 B1 Frequencies -- 700.4008 785.9886 861.8223 Red. masses -- 8.9219 6.9205 1.9788 Frc consts -- 2.5787 2.5189 0.8660 IR Inten -- 54.1075 0.0000 69.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.35 -0.22 0.18 -0.00 0.00 -0.13 -0.00 -0.00 2 6 -0.00 0.35 0.22 -0.18 -0.00 -0.00 -0.13 -0.00 -0.00 3 6 -0.00 -0.01 0.34 0.47 0.00 -0.00 0.16 -0.00 0.00 4 8 0.00 -0.14 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.00 5 6 -0.00 -0.01 -0.34 -0.47 -0.00 0.00 0.16 0.00 0.00 6 8 0.00 -0.20 -0.06 0.12 0.00 0.00 -0.04 0.00 0.00 7 8 0.00 -0.20 0.06 -0.12 0.00 -0.00 -0.04 -0.00 0.00 8 1 0.00 0.31 0.25 -0.49 -0.00 0.00 0.68 -0.00 -0.00 9 1 0.00 0.31 -0.25 0.49 0.00 0.00 0.68 0.00 -0.00 10 11 12 A1 B2 A2 Frequencies -- 870.7408 890.3591 985.6418 Red. masses -- 9.4332 10.5205 1.3388 Frc consts -- 4.2139 4.9138 0.7663 IR Inten -- 5.4024 146.7122 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.44 -0.00 0.04 0.08 0.12 -0.00 0.00 2 6 0.00 -0.01 -0.44 -0.00 0.04 -0.08 -0.12 -0.00 -0.00 3 6 -0.00 -0.07 0.07 0.00 -0.21 0.01 0.01 0.00 0.00 4 8 0.00 0.00 0.49 -0.00 0.67 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.07 0.07 0.00 -0.21 -0.01 -0.01 0.00 -0.00 6 8 0.00 0.09 0.06 -0.00 -0.23 0.01 0.00 0.00 0.00 7 8 0.00 -0.09 0.06 -0.00 -0.23 -0.01 -0.00 -0.00 -0.00 8 1 -0.00 -0.12 -0.39 0.00 0.29 -0.29 0.70 -0.00 -0.00 9 1 -0.00 0.12 -0.39 0.00 0.29 0.29 -0.70 0.00 0.00 13 14 15 B2 A1 A1 Frequencies -- 1056.2561 1081.1681 1259.8973 Red. masses -- 3.2040 1.1725 6.7054 Frc consts -- 2.1061 0.8075 6.2711 IR Inten -- 46.5847 21.0350 148.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.18 0.00 -0.04 0.04 0.00 -0.04 -0.13 2 6 0.00 -0.09 -0.18 -0.00 0.04 0.04 -0.00 0.04 -0.13 3 6 -0.00 0.11 0.21 0.00 -0.01 -0.03 -0.00 0.16 0.40 4 8 0.00 -0.04 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.25 5 6 -0.00 0.11 -0.21 -0.00 0.01 -0.03 0.00 -0.16 0.40 6 8 -0.00 -0.01 0.03 0.00 -0.03 -0.00 0.00 0.06 -0.06 7 8 0.00 -0.01 -0.03 -0.00 0.03 -0.00 0.00 -0.06 -0.06 8 1 -0.00 0.32 -0.54 0.00 0.58 -0.40 0.00 0.34 -0.38 9 1 0.00 0.32 0.54 -0.00 -0.58 -0.40 -0.00 -0.34 -0.38 16 17 18 B2 A1 B2 Frequencies -- 1337.0249 1648.1413 1830.1285 Red. masses -- 1.7420 6.5427 12.8130 Frc consts -- 1.8347 10.4712 25.2851 IR Inten -- 2.4223 2.9788 705.1169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.16 -0.00 0.50 0.04 0.00 -0.05 -0.03 2 6 -0.00 -0.07 0.16 0.00 -0.50 0.04 -0.00 -0.05 0.03 3 6 0.00 -0.02 -0.03 0.00 0.01 0.03 -0.00 0.50 -0.28 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 5 6 -0.00 -0.02 0.03 0.00 -0.01 0.03 0.00 0.50 0.28 6 8 -0.00 0.03 0.01 0.00 -0.03 -0.03 -0.00 -0.35 -0.15 7 8 -0.00 0.03 -0.01 -0.00 0.03 -0.03 0.00 -0.35 0.15 8 1 -0.00 0.58 -0.36 -0.00 0.02 -0.50 0.00 0.10 -0.08 9 1 0.00 0.58 0.36 -0.00 -0.02 -0.50 0.00 0.10 0.08 19 20 21 A1 B2 A1 Frequencies -- 1894.9095 3231.6368 3250.6591 Red. masses -- 12.5986 1.0899 1.1088 Frc consts -- 26.6531 6.7065 6.9031 IR Inten -- 66.0105 0.5004 0.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 -0.04 0.05 -0.00 0.05 -0.05 2 6 -0.00 -0.03 0.03 -0.00 -0.04 -0.05 -0.00 -0.05 -0.05 3 6 -0.00 0.54 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.54 -0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 0.33 0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.33 0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.12 -0.07 0.00 0.45 0.54 0.00 0.45 0.54 9 1 0.00 -0.12 -0.07 -0.00 0.45 -0.54 0.00 -0.45 0.54 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 262.400552 732.117563 994.518115 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.33008 0.11831 0.08709 Rotational constants (GHZ): 6.87781 2.46510 1.81469 Zero-point vibrational energy 145740.5 (Joules/Mol) 34.83282 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.88 389.21 578.26 804.37 916.82 (Kelvin) 928.00 1007.72 1130.86 1239.97 1252.80 1281.03 1418.12 1519.72 1555.56 1812.71 1923.68 2371.31 2633.15 2726.35 4649.60 4676.97 Zero-point correction= 0.055510 (Hartree/Particle) Thermal correction to Energy= 0.060680 Thermal correction to Enthalpy= 0.061624 Thermal correction to Gibbs Free Energy= 0.027113 Sum of electronic and zero-point Energies= -379.358914 Sum of electronic and thermal Energies= -379.353744 Sum of electronic and thermal Enthalpies= -379.352800 Sum of electronic and thermal Free Energies= -379.387310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.077 18.555 72.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.372 Vibrational 36.300 12.593 7.604 Vibration 1 0.624 1.883 2.464 Vibration 2 0.674 1.728 1.593 Vibration 3 0.768 1.466 0.956 Vibration 4 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.337814D-12 -12.471322 -28.716280 Total V=0 0.115162D+14 13.061311 30.074780 Vib (Bot) 0.113237D-24 -24.946012 -57.440316 Vib (Bot) 1 0.120469D+01 0.080877 0.186226 Vib (Bot) 2 0.714236D+00 -0.146158 -0.336541 Vib (Bot) 3 0.442846D+00 -0.353747 -0.814533 Vib (Bot) 4 0.278258D+00 -0.555552 -1.279207 Vib (V=0) 0.386029D+01 0.586620 1.350744 Vib (V=0) 1 0.180433D+01 0.256317 0.590192 Vib (V=0) 2 0.137186D+01 0.137309 0.316165 Vib (V=0) 3 0.116792D+01 0.067412 0.155222 Vib (V=0) 4 0.107221D+01 0.030281 0.069725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381325D+08 7.581296 17.456578 Rotational 0.782339D+05 4.893395 11.267458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094345 -0.000000000 -0.000282633 2 6 0.000094345 -0.000000000 0.000282633 3 6 0.000044111 0.000000000 -0.000108235 4 8 -0.000178529 -0.000000000 -0.000000000 5 6 0.000044111 0.000000000 0.000108235 6 8 -0.000060129 -0.000000000 0.000066501 7 8 -0.000060129 -0.000000000 -0.000066501 8 1 0.000010938 0.000000000 0.000001852 9 1 0.000010938 0.000000000 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282633 RMS 0.000096816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200755 RMS 0.000059372 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 --- 0.01238 0.01271 0.01850 0.01977 0.05688 Eigenvalues --- 0.06259 0.09117 0.10111 0.12308 0.20765 Eigenvalues --- 0.21563 0.23119 0.24494 0.29634 0.30138 Eigenvalues --- 0.34214 0.36957 0.37032 0.57908 0.90834 Eigenvalues --- 0.92238 Angle between quadratic step and forces= 23.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019127 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51149 0.00020 0.00000 0.00042 0.00042 2.51192 R2 2.81199 -0.00013 0.00000 -0.00040 -0.00040 2.81159 R3 2.03977 -0.00001 0.00000 -0.00003 -0.00003 2.03974 R4 2.81199 -0.00013 0.00000 -0.00040 -0.00040 2.81159 R5 2.03977 -0.00001 0.00000 -0.00003 -0.00003 2.03974 R6 2.63183 -0.00013 0.00000 -0.00046 -0.00046 2.63138 R7 2.24923 -0.00008 0.00000 -0.00002 -0.00002 2.24920 R8 2.63183 -0.00013 0.00000 -0.00046 -0.00046 2.63138 R9 2.24923 -0.00008 0.00000 -0.00002 -0.00002 2.24920 A1 1.88899 -0.00005 0.00000 -0.00015 -0.00016 1.88883 A2 2.26423 0.00003 0.00000 0.00012 0.00012 2.26435 A3 2.12997 0.00001 0.00000 0.00003 0.00003 2.13000 A4 1.88899 -0.00005 0.00000 -0.00015 -0.00016 1.88883 A5 2.26423 0.00003 0.00000 0.00012 0.00012 2.26435 A6 2.12997 0.00001 0.00000 0.00003 0.00003 2.13000 A7 1.87686 0.00002 0.00000 0.00013 0.00013 1.87699 A8 2.26548 -0.00005 0.00000 -0.00026 -0.00026 2.26523 A9 2.14084 0.00002 0.00000 0.00013 0.00013 2.14097 A10 1.89309 0.00005 0.00000 0.00005 0.00005 1.89314 A11 1.87686 0.00002 0.00000 0.00013 0.00013 1.87699 A12 2.26548 -0.00005 0.00000 -0.00026 -0.00026 2.26523 A13 2.14084 0.00002 0.00000 0.00013 0.00013 2.14097 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.832468D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.488 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3927 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1902 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3927 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.1902 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 108.2309 -DE/DX = 0.0 ! ! A2 A(2,1,9) 129.7306 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.0385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2309 -DE/DX = 0.0 ! ! A5 A(1,2,8) 129.7306 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5361 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8027 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.6612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.466 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.5361 -DE/DX = 0.0 ! ! A12 A(1,5,6) 129.8027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.6612 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -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 0.168884D+01 0.429260D+01 0.143186D+02 x -0.168884D+01 -0.429260D+01 -0.143186D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.534794D+02 0.792483D+01 0.881756D+01 aniso 0.423597D+02 0.627707D+01 0.698418D+01 xx 0.499385D+02 0.740012D+01 0.823375D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.309864D+02 0.459171D+01 0.510897D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.795132D+02 0.117826D+02 0.131100D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09021029 -0.00000000 0.17685562 6 2.60170457 0.00000000 0.17685562 6 3.48142823 0.00000000 -2.49398071 8 1.34595743 -0.00000000 -4.03226077 6 -0.78951336 -0.00000000 -2.49398071 8 -2.88119872 -0.00000000 -3.32094709 8 5.57311358 0.00000000 -3.32094709 1 3.90548197 0.00000000 1.74555850 1 -1.21356711 -0.00000000 1.74555850 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.168884D+01 0.429260D+01 0.143186D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.168884D+01 0.429260D+01 0.143186D+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 0.534794D+02 0.792483D+01 0.881756D+01 aniso 0.423597D+02 0.627707D+01 0.698418D+01 xx 0.795132D+02 0.117826D+02 0.131100D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.309864D+02 0.459171D+01 0.510897D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.499385D+02 0.740012D+01 0.823375D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C4H2O3\ESSELMAN\18-Jan- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H2O3 maleic anhydride\\0,1\C,-0.0935879639,0.,0.0477372 312\C,-0.0935879639,0.,1.3767627688\C,1.3197577537,0.,1.8422924784\O,2 .1337805067,0.,0.71225\C,1.3197577537,0.,-0.4177924784\O,1.7573695163, 0.,-1.5246647007\O,1.7573695163,0.,2.9491647007\H,-0.9237097792,0.,2.0 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 4 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 15:01:45 2025.