Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135321/Gau-1959291.inp" -scrdir="/scratch/webmo-1704971/135321/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1959292. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C4H2O4(-2) fumarate ------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 O 7 B7 1 A6 2 D5 0 O 7 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.2928 B2 1.48124 B3 1.3539 B4 1.2066 B5 1.12515 B6 1.48124 B7 1.3539 B8 1.2066 B9 1.12515 A1 127.23505 A2 111.96995 A3 125.18772 A4 120.69166 A5 127.23505 A6 111.96995 A7 125.18772 A8 120.69166 D1 0. D2 180. D3 180. D4 180. D5 0. D6 180. D7 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2928 estimate D2E/DX2 ! ! R2 R(1,7) 1.4812 estimate D2E/DX2 ! ! R3 R(1,10) 1.1251 estimate D2E/DX2 ! ! R4 R(2,3) 1.4812 estimate D2E/DX2 ! ! R5 R(2,6) 1.1251 estimate D2E/DX2 ! ! R6 R(3,4) 1.3539 estimate D2E/DX2 ! ! R7 R(3,5) 1.2066 estimate D2E/DX2 ! ! R8 R(7,8) 1.3539 estimate D2E/DX2 ! ! R9 R(7,9) 1.2066 estimate D2E/DX2 ! ! A1 A(2,1,7) 127.2351 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.6917 estimate D2E/DX2 ! ! A3 A(7,1,10) 112.0733 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.2351 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.6917 estimate D2E/DX2 ! ! A6 A(3,2,6) 112.0733 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.97 estimate D2E/DX2 ! ! A8 A(2,3,5) 125.1877 estimate D2E/DX2 ! ! A9 A(4,3,5) 122.8423 estimate D2E/DX2 ! ! A10 A(1,7,8) 111.97 estimate D2E/DX2 ! ! A11 A(1,7,9) 125.1877 estimate D2E/DX2 ! ! A12 A(8,7,9) 122.8423 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,7,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(6,2,3,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 43 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 1.292800 3 6 0 1.179308 0.000000 2.189081 4 8 0 2.342311 0.000000 1.495930 5 8 0 1.136202 0.000000 3.394914 6 1 0 -0.967546 0.000000 1.867097 7 6 0 -1.179308 0.000000 -0.896281 8 8 0 -2.342311 0.000000 -0.203130 9 8 0 -1.136202 0.000000 -2.102114 10 1 0 0.967546 0.000000 -0.574296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.292800 0.000000 3 C 2.486532 1.481245 0.000000 4 O 2.779249 2.351102 1.353896 0.000000 5 O 3.579999 2.389526 1.206603 2.249631 0.000000 6 H 2.102902 1.125150 2.170865 3.330603 2.599996 7 C 1.481245 2.486532 3.883623 4.257284 4.876058 8 O 2.351102 2.779249 4.257284 4.983220 5.004595 9 O 2.389526 3.579999 4.876058 5.004595 5.948204 10 H 1.125150 2.102902 2.771479 2.485119 3.972792 6 7 8 9 10 6 H 0.000000 7 C 2.771479 0.000000 8 O 2.485119 1.353896 0.000000 9 O 3.972792 1.206603 2.249631 0.000000 10 H 3.115282 2.170865 3.330603 2.599996 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.023093 0.645987 -0.000000 2 6 0 -0.023093 -0.645987 -0.000000 3 6 0 -1.233667 -1.499566 0.000000 4 8 0 -2.371165 -0.765309 0.000000 5 8 0 -1.233667 -2.706168 0.000000 6 1 0 0.923319 -1.254483 0.000000 7 6 0 1.233667 1.499566 0.000000 8 8 0 2.371165 0.765309 0.000000 9 8 0 1.233667 2.706168 0.000000 10 1 0 -0.923319 1.254483 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9806304 1.0057959 0.8609972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 319.5182576584 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 1.97D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 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 (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (AG) (BU) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -454.655578842 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.77829 -18.77829 -18.73984 -18.73984 -9.95234 Alpha occ. eigenvalues -- -9.95234 -9.87219 -9.87099 -0.73485 -0.73402 Alpha occ. eigenvalues -- -0.60344 -0.60026 -0.48141 -0.33886 -0.22127 Alpha occ. eigenvalues -- -0.19544 -0.14998 -0.14446 -0.10955 -0.10772 Alpha occ. eigenvalues -- -0.09435 -0.09258 -0.05282 0.01536 0.03882 Alpha occ. eigenvalues -- 0.05620 0.05861 0.06672 0.07761 0.09108 Alpha virt. eigenvalues -- 0.24589 0.25958 0.26833 0.27773 0.29229 Alpha virt. eigenvalues -- 0.29603 0.29661 0.32172 0.32429 0.34119 Alpha virt. eigenvalues -- 0.34438 0.34791 0.37130 0.37425 0.39892 Alpha virt. eigenvalues -- 0.41108 0.44067 0.44797 0.45013 0.46869 Alpha virt. eigenvalues -- 0.48285 0.48733 0.49674 0.50217 0.51919 Alpha virt. eigenvalues -- 0.52114 0.53548 0.54613 0.54636 0.55128 Alpha virt. eigenvalues -- 0.56431 0.56990 0.57948 0.58378 0.59553 Alpha virt. eigenvalues -- 0.60951 0.62530 0.63427 0.66418 0.69678 Alpha virt. eigenvalues -- 0.75468 0.76621 0.78410 0.81830 0.83407 Alpha virt. eigenvalues -- 0.83554 0.86507 0.86973 0.90881 0.90939 Alpha virt. eigenvalues -- 0.95060 0.96232 0.97014 0.98232 0.99711 Alpha virt. eigenvalues -- 0.99862 1.02936 1.04319 1.07142 1.08907 Alpha virt. eigenvalues -- 1.09668 1.12178 1.12727 1.15196 1.17637 Alpha virt. eigenvalues -- 1.26670 1.28625 1.29231 1.34495 1.35929 Alpha virt. eigenvalues -- 1.36412 1.37576 1.38355 1.39351 1.42783 Alpha virt. eigenvalues -- 1.43745 1.44118 1.45491 1.45621 1.48649 Alpha virt. eigenvalues -- 1.51521 1.52263 1.54571 1.55389 1.57113 Alpha virt. eigenvalues -- 1.58713 1.60386 1.73123 1.74000 1.80614 Alpha virt. eigenvalues -- 1.86600 1.86921 1.87836 1.88513 1.90908 Alpha virt. eigenvalues -- 1.93784 1.95441 1.95592 1.97911 1.99770 Alpha virt. eigenvalues -- 2.04456 2.04508 2.04962 2.12772 2.13365 Alpha virt. eigenvalues -- 2.18530 2.20123 2.20813 2.35313 2.37102 Alpha virt. eigenvalues -- 2.38814 2.43124 2.54138 2.56087 2.60544 Alpha virt. eigenvalues -- 2.71338 2.73626 2.85447 2.88071 2.93325 Alpha virt. eigenvalues -- 2.94621 2.98988 3.03357 3.05020 3.10320 Alpha virt. eigenvalues -- 3.11863 3.16570 3.18762 3.23835 3.28088 Alpha virt. eigenvalues -- 3.41844 3.50777 3.54192 3.55588 3.56577 Alpha virt. eigenvalues -- 3.64893 3.66578 3.67853 3.68326 3.69667 Alpha virt. eigenvalues -- 3.77589 3.81547 3.81655 3.84273 3.87427 Alpha virt. eigenvalues -- 3.89851 3.93989 4.03998 4.05275 4.06158 Alpha virt. eigenvalues -- 4.08064 4.20061 4.25619 4.29105 4.29644 Alpha virt. eigenvalues -- 4.64614 4.72952 5.21823 5.34917 5.36692 Alpha virt. eigenvalues -- 5.39259 5.40134 5.54411 5.57749 5.57887 Alpha virt. eigenvalues -- 5.59665 6.03811 6.05500 6.39157 6.43744 Alpha virt. eigenvalues -- 7.10109 7.10223 7.14661 7.15615 7.19150 Alpha virt. eigenvalues -- 7.20525 7.22038 7.23484 7.35152 7.35873 Alpha virt. eigenvalues -- 7.40317 7.42709 7.46828 7.49236 7.55007 Alpha virt. eigenvalues -- 7.55015 7.63553 7.64501 7.69228 7.69501 Alpha virt. eigenvalues -- 24.09471 24.39123 24.40456 24.59549 50.30507 Alpha virt. eigenvalues -- 50.30654 50.38167 50.38461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.190502 -1.823755 -0.135023 -0.073426 0.052326 -0.106473 2 C -1.823755 10.190502 -2.042191 -0.225234 -0.118989 0.291928 3 C -0.135023 -2.042191 6.216681 0.533498 0.399823 0.067682 4 O -0.073426 -0.225234 0.533498 8.571585 -0.129213 0.013539 5 O 0.052326 -0.118989 0.399823 -0.129213 8.428332 0.000652 6 H -0.106473 0.291928 0.067682 0.013539 0.000652 0.612432 7 C -2.042191 -0.135023 0.539962 0.080132 0.000434 0.034178 8 O -0.225234 -0.073426 0.080132 -0.001416 0.000977 -0.015973 9 O -0.118989 0.052326 0.000434 0.000977 -0.000005 -0.000303 10 H 0.291928 -0.106473 0.034178 -0.015973 -0.000303 0.008995 7 8 9 10 1 C -2.042191 -0.225234 -0.118989 0.291928 2 C -0.135023 -0.073426 0.052326 -0.106473 3 C 0.539962 0.080132 0.000434 0.034178 4 O 0.080132 -0.001416 0.000977 -0.015973 5 O 0.000434 0.000977 -0.000005 -0.000303 6 H 0.034178 -0.015973 -0.000303 0.008995 7 C 6.216681 0.533498 0.399823 0.067682 8 O 0.533498 8.571585 -0.129213 0.013539 9 O 0.399823 -0.129213 8.428332 0.000652 10 H 0.067682 0.013539 0.000652 0.612432 Mulliken charges: 1 1 C -0.009664 2 C -0.009664 3 C 0.304823 4 O -0.754471 5 O -0.634033 6 H 0.093344 7 C 0.304823 8 O -0.754471 9 O -0.634033 10 H 0.093344 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083680 2 C 0.083680 3 C 0.304823 4 O -0.754471 5 O -0.634033 7 C 0.304823 8 O -0.754471 9 O -0.634033 Electronic spatial extent (au): = 1237.3864 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.8216 YY= -93.6761 ZZ= -50.2321 XY= -27.9142 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9117 YY= -12.7662 ZZ= 30.6779 XY= -27.9142 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.8165 YYYY= -1243.7733 ZZZZ= -59.9704 XXXY= -389.2367 XXXZ= 0.0000 YYYX= -421.2844 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -370.1024 XXZZ= -140.8739 YYZZ= -153.9872 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.7584 N-N= 3.195182576584D+02 E-N=-1.730466199726D+03 KE= 4.532975218413D+02 Symmetry AG KE= 2.194530047913D+02 Symmetry BG KE= 7.763156336134D+00 Symmetry AU KE= 1.023123045745D+01 Symmetry BU KE= 2.158501302564D+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 0.035567035 -0.000000000 -0.070153975 2 6 -0.035567035 0.000000000 0.070153975 3 6 0.096624649 -0.000000000 -0.093540953 4 8 -0.040766725 0.000000000 0.030161767 5 8 -0.022922285 0.000000000 0.059791651 6 1 0.013998528 -0.000000000 -0.017824948 7 6 -0.096624649 0.000000000 0.093540953 8 8 0.040766725 -0.000000000 -0.030161767 9 8 0.022922285 -0.000000000 -0.059791651 10 1 -0.013998528 0.000000000 0.017824948 ------------------------------------------------------------------- Cartesian Forces: Max 0.096624649 RMS 0.045795666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060572791 RMS 0.025359455 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02353 Eigenvalues --- 0.02353 0.03507 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31047 0.31047 0.34427 0.34427 0.54201 Eigenvalues --- 0.54201 0.69233 1.01574 1.01574 RFO step: Lambda=-4.00383009D-02 EMin= 1.01404164D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.07252220 RMS(Int)= 0.00261764 Iteration 2 RMS(Cart)= 0.00352355 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44304 0.04874 0.00000 0.06407 0.06407 2.50711 R2 2.79915 0.02405 0.00000 0.06025 0.06025 2.85939 R3 2.12622 -0.02114 0.00000 -0.05805 -0.05805 2.06818 R4 2.79915 0.02405 0.00000 0.06025 0.06025 2.85939 R5 2.12622 -0.02114 0.00000 -0.05805 -0.05805 2.06818 R6 2.55849 -0.05046 0.00000 -0.08346 -0.08346 2.47503 R7 2.28015 0.06057 0.00000 0.05523 0.05523 2.33538 R8 2.55849 -0.05046 0.00000 -0.08346 -0.08346 2.47503 R9 2.28015 0.06057 0.00000 0.05523 0.05523 2.33538 A1 2.22067 0.00345 0.00000 0.01279 0.01279 2.23346 A2 2.10647 -0.01043 0.00000 -0.04826 -0.04826 2.05820 A3 1.95605 0.00697 0.00000 0.03547 0.03547 1.99152 A4 2.22067 0.00345 0.00000 0.01279 0.01279 2.23346 A5 2.10647 -0.01043 0.00000 -0.04826 -0.04826 2.05820 A6 1.95605 0.00697 0.00000 0.03547 0.03547 1.99152 A7 1.95424 0.02438 0.00000 0.08093 0.08093 2.03517 A8 2.18494 -0.03587 0.00000 -0.11907 -0.11907 2.06587 A9 2.14400 0.01149 0.00000 0.03814 0.03814 2.18214 A10 1.95424 0.02438 0.00000 0.08093 0.08093 2.03517 A11 2.18494 -0.03587 0.00000 -0.11907 -0.11907 2.06587 A12 2.14400 0.01149 0.00000 0.03814 0.03814 2.18214 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.060573 0.000450 NO RMS Force 0.025359 0.000300 NO Maximum Displacement 0.155781 0.001800 NO RMS Displacement 0.071462 0.001200 NO Predicted change in Energy=-2.179298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029132 -0.000000 -0.016312 2 6 0 0.029132 0.000000 1.309113 3 6 0 1.261743 0.000000 2.186733 4 8 0 2.418784 -0.000000 1.573014 5 8 0 1.109309 0.000000 3.413125 6 1 0 -0.914411 0.000000 1.863646 7 6 0 -1.261743 -0.000000 -0.893932 8 8 0 -2.418784 0.000000 -0.280214 9 8 0 -1.109309 -0.000000 -2.120325 10 1 0 0.914411 -0.000000 -0.570846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326705 0.000000 3 C 2.553383 1.513125 0.000000 4 O 2.918604 2.404180 1.309731 0.000000 5 O 3.613460 2.365091 1.235830 2.258481 0.000000 6 H 2.077971 1.094431 2.200008 3.345842 2.548790 7 C 1.513125 2.553383 3.982271 4.430813 4.916568 8 O 2.404180 2.918604 4.430813 5.180398 5.107661 9 O 2.365091 3.613460 4.916568 5.107661 5.961656 10 H 1.094431 2.077971 2.779367 2.619021 3.988736 6 7 8 9 10 6 H 0.000000 7 C 2.779367 0.000000 8 O 2.619021 1.309731 0.000000 9 O 3.988736 1.235830 2.258481 0.000000 10 H 3.044888 2.200008 3.345842 2.548790 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.110652 0.654059 -0.000000 2 6 0 -0.110652 -0.654059 -0.000000 3 6 0 -1.442101 -1.372940 -0.000000 4 8 0 -2.514607 -0.621192 -0.000000 5 8 0 -1.442101 -2.608770 -0.000000 6 1 0 0.757287 -1.320739 0.000000 7 6 0 1.442101 1.372940 -0.000000 8 8 0 2.514607 0.621192 -0.000000 9 8 0 1.442101 2.608770 -0.000000 10 1 0 -0.757287 1.320739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8417718 0.9667944 0.8295127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 315.8937221333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.31D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999137 -0.000000 -0.000000 0.041538 Ang= 4.76 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -454.682058700 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.014140468 0.000000000 -0.015492348 2 6 -0.014140468 -0.000000000 0.015492348 3 6 0.051628173 0.000000000 -0.046370373 4 8 -0.032162941 -0.000000000 0.016295043 5 8 -0.010765915 -0.000000000 0.026439425 6 1 0.002456687 0.000000000 -0.003139016 7 6 -0.051628173 -0.000000000 0.046370373 8 8 0.032162941 0.000000000 -0.016295043 9 8 0.010765915 0.000000000 -0.026439425 10 1 -0.002456687 -0.000000000 0.003139016 ------------------------------------------------------------------- Cartesian Forces: Max 0.051628173 RMS 0.022190787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036048692 RMS 0.011918776 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.65D-02 DEPred=-2.18D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02301 Eigenvalues --- 0.02301 0.03507 0.16000 0.16181 0.20495 Eigenvalues --- 0.22000 0.23606 0.25000 0.25000 0.25847 Eigenvalues --- 0.31047 0.31098 0.33836 0.34427 0.44631 Eigenvalues --- 0.54201 0.71258 0.94583 1.01574 RFO step: Lambda=-5.55283512D-03 EMin= 1.01404164D-02 Quartic linear search produced a step of 0.63458. Iteration 1 RMS(Cart)= 0.02574617 RMS(Int)= 0.00086163 Iteration 2 RMS(Cart)= 0.00140151 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50711 0.00858 0.04066 -0.01391 0.02675 2.53385 R2 2.85939 0.00498 0.03823 -0.01018 0.02805 2.88744 R3 2.06818 -0.00371 -0.03684 0.01334 -0.02350 2.04468 R4 2.85939 0.00498 0.03823 -0.01018 0.02805 2.88744 R5 2.06818 -0.00371 -0.03684 0.01334 -0.02350 2.04468 R6 2.47503 -0.03605 -0.05296 -0.06271 -0.11567 2.35936 R7 2.33538 0.02757 0.03505 0.01522 0.05027 2.38564 R8 2.47503 -0.03605 -0.05296 -0.06271 -0.11567 2.35936 R9 2.33538 0.02757 0.03505 0.01522 0.05027 2.38564 A1 2.23346 -0.00382 0.00812 -0.03509 -0.02698 2.20649 A2 2.05820 0.00040 -0.03063 0.02813 -0.00249 2.05571 A3 1.99152 0.00342 0.02251 0.00696 0.02947 2.02099 A4 2.23346 -0.00382 0.00812 -0.03509 -0.02698 2.20649 A5 2.05820 0.00040 -0.03063 0.02813 -0.00249 2.05571 A6 1.99152 0.00342 0.02251 0.00696 0.02947 2.02099 A7 2.03517 0.00466 0.05135 -0.01655 0.03481 2.06998 A8 2.06587 -0.01100 -0.07556 -0.00210 -0.07766 1.98821 A9 2.18214 0.00634 0.02420 0.01865 0.04286 2.22500 A10 2.03517 0.00466 0.05135 -0.01655 0.03481 2.06998 A11 2.06587 -0.01100 -0.07556 -0.00210 -0.07766 1.98821 A12 2.18214 0.00634 0.02420 0.01865 0.04286 2.22500 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.036049 0.000450 NO RMS Force 0.011919 0.000300 NO Maximum Displacement 0.074704 0.001800 NO RMS Displacement 0.026027 0.001200 NO Predicted change in Energy=-7.235255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031062 -0.000000 -0.023309 2 6 0 0.031062 0.000000 1.316109 3 6 0 1.301275 0.000000 2.165374 4 8 0 2.407393 0.000000 1.586317 5 8 0 1.085295 0.000000 3.409191 6 1 0 -0.901801 -0.000000 1.864272 7 6 0 -1.301275 -0.000000 -0.872574 8 8 0 -2.407393 -0.000000 -0.293517 9 8 0 -1.085295 -0.000000 -2.116391 10 1 0 0.901801 0.000000 -0.571472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340858 0.000000 3 C 2.562315 1.527970 0.000000 4 O 2.921807 2.391643 1.248521 0.000000 5 O 3.609475 2.343586 1.262429 2.251846 0.000000 6 H 2.078737 1.081996 2.223557 3.320846 2.517007 7 C 1.527970 2.562315 4.000300 4.449760 4.901962 8 O 2.391643 2.921807 4.449760 5.168746 5.090079 9 O 2.343586 3.609475 4.901962 5.090079 5.936624 10 H 1.081996 2.078737 2.765847 2.631133 3.984890 6 7 8 9 10 6 H 0.000000 7 C 2.765847 0.000000 8 O 2.631133 1.248521 0.000000 9 O 3.984890 1.262429 2.251846 0.000000 10 H 3.030813 2.223557 3.320846 2.517007 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.145180 0.654521 -0.000000 2 6 0 -0.145180 -0.654521 -0.000000 3 6 0 -1.541961 -1.273953 0.000000 4 8 0 -2.532703 -0.514195 0.000000 5 8 0 -1.541961 -2.536382 0.000000 6 1 0 0.680148 -1.354199 0.000000 7 6 0 1.541961 1.273953 0.000000 8 8 0 2.532703 0.514195 0.000000 9 8 0 1.541961 2.536382 0.000000 10 1 0 -0.680148 1.354199 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8709029 0.9702656 0.8326553 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 317.0136792575 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.51D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.000000 0.000000 0.023189 Ang= 2.66 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (AG) (BU) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -454.688285360 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.000775315 0.000000000 0.008925936 2 6 -0.000775315 -0.000000000 -0.008925936 3 6 -0.012459473 -0.000000000 -0.001957227 4 8 0.012658388 0.000000000 -0.004456420 5 8 0.001638502 0.000000000 0.008919270 6 1 -0.002485242 -0.000000000 0.002414231 7 6 0.012459473 0.000000000 0.001957227 8 8 -0.012658388 -0.000000000 0.004456420 9 8 -0.001638502 -0.000000000 -0.008919270 10 1 0.002485242 0.000000000 -0.002414231 ------------------------------------------------------------------- Cartesian Forces: Max 0.012658388 RMS 0.005851952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013281230 RMS 0.004314433 Search for a local minimum. Step number 3 out of a maximum of 43 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= -6.23D-03 DEPred=-7.24D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1353D-01 Trust test= 8.61D-01 RLast= 2.38D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02282 Eigenvalues --- 0.02282 0.03507 0.16000 0.16238 0.20957 Eigenvalues --- 0.22000 0.25000 0.25000 0.25096 0.25411 Eigenvalues --- 0.31047 0.32093 0.32997 0.34427 0.50099 Eigenvalues --- 0.54201 0.70960 0.90906 1.01574 RFO step: Lambda=-5.43278745D-04 EMin= 1.01404164D-02 Quartic linear search produced a step of -0.15780. Iteration 1 RMS(Cart)= 0.00890499 RMS(Int)= 0.00003353 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53385 -0.00407 -0.00422 -0.00158 -0.00580 2.52806 R2 2.88744 0.00292 -0.00443 0.01115 0.00672 2.89417 R3 2.04468 0.00337 0.00371 0.00579 0.00950 2.05418 R4 2.88744 0.00292 -0.00443 0.01115 0.00672 2.89417 R5 2.04468 0.00337 0.00371 0.00579 0.00950 2.05418 R6 2.35936 0.01328 0.01825 0.00443 0.02268 2.38204 R7 2.38564 0.00851 -0.00793 0.01371 0.00578 2.39142 R8 2.35936 0.01328 0.01825 0.00443 0.02268 2.38204 R9 2.38564 0.00851 -0.00793 0.01371 0.00578 2.39142 A1 2.20649 -0.00048 0.00426 -0.00630 -0.00204 2.20444 A2 2.05571 0.00108 0.00039 0.00483 0.00522 2.06093 A3 2.02099 -0.00060 -0.00465 0.00147 -0.00318 2.01781 A4 2.20649 -0.00048 0.00426 -0.00630 -0.00204 2.20444 A5 2.05571 0.00108 0.00039 0.00483 0.00522 2.06093 A6 2.02099 -0.00060 -0.00465 0.00147 -0.00318 2.01781 A7 2.06998 0.00053 -0.00549 0.00705 0.00156 2.07154 A8 1.98821 0.00348 0.01226 -0.00021 0.01205 2.00026 A9 2.22500 -0.00401 -0.00676 -0.00685 -0.01361 2.21139 A10 2.06998 0.00053 -0.00549 0.00705 0.00156 2.07154 A11 1.98821 0.00348 0.01226 -0.00021 0.01205 2.00026 A12 2.22500 -0.00401 -0.00676 -0.00685 -0.01361 2.21139 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.013281 0.000450 NO RMS Force 0.004314 0.000300 NO Maximum Displacement 0.020112 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-5.443713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027903 -0.000000 -0.021913 2 6 0 0.027903 0.000000 1.314713 3 6 0 1.298875 0.000000 2.169236 4 8 0 2.418035 0.000000 1.589237 5 8 0 1.094189 0.000000 3.418060 6 1 0 -0.908963 -0.000000 1.865989 7 6 0 -1.298875 -0.000000 -0.876436 8 8 0 -2.418035 -0.000000 -0.296437 9 8 0 -1.094189 -0.000000 -2.125260 10 1 0 0.908963 0.000000 -0.573189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337790 0.000000 3 C 2.561537 1.531528 0.000000 4 O 2.928894 2.405846 1.260523 0.000000 5 O 3.618356 2.358184 1.265487 2.257690 0.000000 6 H 2.083372 1.087025 2.228566 3.338489 2.534076 7 C 1.531528 2.561537 4.003051 4.460377 4.916243 8 O 2.405846 2.928894 4.460377 5.190698 5.112065 9 O 2.358184 3.618356 4.916243 5.112065 5.959647 10 H 1.087025 2.083372 2.770005 2.636927 3.995545 6 7 8 9 10 6 H 0.000000 7 C 2.770005 0.000000 8 O 2.636927 1.260523 0.000000 9 O 3.995545 1.265487 2.257690 0.000000 10 H 3.042111 2.228566 3.338489 2.534076 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.135632 0.655000 0.000000 2 6 0 -0.135632 -0.655000 0.000000 3 6 0 -1.528083 -1.292698 -0.000000 4 8 0 -2.538695 -0.539318 -0.000000 5 8 0 -1.528083 -2.558185 -0.000000 6 1 0 0.699732 -1.350550 -0.000000 7 6 0 1.528083 1.292698 -0.000000 8 8 0 2.538695 0.539318 0.000000 9 8 0 1.528083 2.558185 -0.000000 10 1 0 -0.699732 1.350550 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8371703 0.9635523 0.8270325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 315.8332509765 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.52D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 -0.000000 -0.004501 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -454.688811968 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000262576 0.000000000 0.002042892 2 6 -0.000262576 -0.000000000 -0.002042892 3 6 -0.000076824 -0.000000000 -0.002761464 4 8 -0.000720787 -0.000000000 0.000234883 5 8 -0.000021716 0.000000000 0.002511908 6 1 0.000322150 0.000000000 0.000344071 7 6 0.000076824 0.000000000 0.002761464 8 8 0.000720787 0.000000000 -0.000234883 9 8 0.000021716 -0.000000000 -0.002511908 10 1 -0.000322150 -0.000000000 -0.000344071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761464 RMS 0.001124899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482395 RMS 0.000781571 Search for a local minimum. Step number 4 out of a maximum of 43 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= -5.27D-04 DEPred=-5.44D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.2000D+00 1.3908D-01 Trust test= 9.67D-01 RLast= 4.64D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02288 Eigenvalues --- 0.02288 0.03507 0.16000 0.16110 0.20905 Eigenvalues --- 0.22000 0.25000 0.25000 0.25078 0.25698 Eigenvalues --- 0.31047 0.32690 0.32917 0.34427 0.54201 Eigenvalues --- 0.56956 0.71396 0.78818 1.01574 RFO step: Lambda=-3.47564769D-05 EMin= 1.01404164D-02 Quartic linear search produced a step of 0.02491. Iteration 1 RMS(Cart)= 0.00195603 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52806 -0.00174 -0.00014 -0.00210 -0.00225 2.52581 R2 2.89417 -0.00069 0.00017 -0.00122 -0.00105 2.89312 R3 2.05418 -0.00010 0.00024 -0.00072 -0.00048 2.05370 R4 2.89417 -0.00069 0.00017 -0.00122 -0.00105 2.89312 R5 2.05418 -0.00010 0.00024 -0.00072 -0.00048 2.05370 R6 2.38204 -0.00075 0.00057 -0.00178 -0.00121 2.38083 R7 2.39142 0.00248 0.00014 0.00330 0.00344 2.39487 R8 2.38204 -0.00075 0.00057 -0.00178 -0.00121 2.38083 R9 2.39142 0.00248 0.00014 0.00330 0.00344 2.39487 A1 2.20444 -0.00026 -0.00005 -0.00120 -0.00125 2.20319 A2 2.06093 0.00060 0.00013 0.00329 0.00342 2.06435 A3 2.01781 -0.00034 -0.00008 -0.00208 -0.00216 2.01564 A4 2.20444 -0.00026 -0.00005 -0.00120 -0.00125 2.20319 A5 2.06093 0.00060 0.00013 0.00329 0.00342 2.06435 A6 2.01781 -0.00034 -0.00008 -0.00208 -0.00216 2.01564 A7 2.07154 -0.00050 0.00004 -0.00112 -0.00108 2.07046 A8 2.00026 0.00071 0.00030 0.00191 0.00221 2.00247 A9 2.21139 -0.00021 -0.00034 -0.00079 -0.00113 2.21026 A10 2.07154 -0.00050 0.00004 -0.00112 -0.00108 2.07046 A11 2.00026 0.00071 0.00030 0.00191 0.00221 2.00247 A12 2.21139 -0.00021 -0.00034 -0.00079 -0.00113 2.21026 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.005087 0.001800 NO RMS Displacement 0.001956 0.001200 NO Predicted change in Energy=-1.765175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026921 -0.000000 -0.021358 2 6 0 0.026921 0.000000 1.314158 3 6 0 1.297275 0.000000 2.168601 4 8 0 2.415344 0.000000 1.587891 5 8 0 1.094835 0.000000 3.419636 6 1 0 -0.908630 -0.000000 1.867159 7 6 0 -1.297275 -0.000000 -0.875801 8 8 0 -2.415344 -0.000000 -0.295091 9 8 0 -1.094835 -0.000000 -2.126836 10 1 0 0.908630 0.000000 -0.574359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336601 0.000000 3 C 2.559183 1.530971 0.000000 4 O 2.924780 2.404057 1.259881 0.000000 5 O 3.619223 2.360822 1.267308 2.258104 0.000000 6 H 2.084205 1.086769 2.226406 3.335685 2.534572 7 C 1.530971 2.559183 4.000009 4.455706 4.916602 8 O 2.404057 2.924780 4.455706 5.184704 5.110827 9 O 2.360822 3.619223 4.916602 5.110827 5.963054 10 H 1.086769 2.084205 2.770357 2.635434 3.998334 6 7 8 9 10 6 H 0.000000 7 C 2.770357 0.000000 8 O 2.635434 1.259881 0.000000 9 O 3.998334 1.267308 2.258104 0.000000 10 H 3.043592 2.226406 3.335685 2.534572 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.133243 0.654883 0.000000 2 6 0 -0.133243 -0.654883 0.000000 3 6 0 -1.523774 -1.295428 -0.000000 4 8 0 -2.534722 -0.543574 -0.000000 5 8 0 -1.523774 -2.562736 -0.000000 6 1 0 0.701958 -1.350229 -0.000000 7 6 0 1.523774 1.295428 -0.000000 8 8 0 2.534722 0.543574 -0.000000 9 8 0 1.523774 2.562736 -0.000000 10 1 0 -0.701958 1.350229 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8408287 0.9640649 0.8274836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 315.8653426183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.51D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001034 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -454.688833889 A.U. after 11 cycles NFock= 11 Conv=0.12D-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 -0.000153792 -0.000000000 0.000452491 2 6 0.000153792 0.000000000 -0.000452491 3 6 -0.000139161 -0.000000000 -0.000963667 4 8 -0.000145857 -0.000000000 0.000073445 5 8 -0.000115798 -0.000000000 0.000611668 6 1 0.000044772 0.000000000 0.000108055 7 6 0.000139161 0.000000000 0.000963667 8 8 0.000145857 0.000000000 -0.000073445 9 8 0.000115798 0.000000000 -0.000611668 10 1 -0.000044772 -0.000000000 -0.000108055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963667 RMS 0.000327039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630550 RMS 0.000231965 Search for a local minimum. Step number 5 out of a maximum of 43 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= -2.19D-05 DEPred=-1.77D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-03 DXNew= 1.2000D+00 2.7640D-02 Trust test= 1.24D+00 RLast= 9.21D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02291 Eigenvalues --- 0.02291 0.03507 0.15106 0.16000 0.20721 Eigenvalues --- 0.22000 0.25000 0.25000 0.25125 0.26619 Eigenvalues --- 0.31047 0.32549 0.33941 0.34427 0.51944 Eigenvalues --- 0.54201 0.62188 0.80598 1.01574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.67236762D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33556 -0.33556 Iteration 1 RMS(Cart)= 0.00097812 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.82D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52581 -0.00063 -0.00075 -0.00047 -0.00123 2.52458 R2 2.89312 -0.00049 -0.00035 -0.00122 -0.00157 2.89155 R3 2.05370 0.00002 -0.00016 0.00020 0.00004 2.05374 R4 2.89312 -0.00049 -0.00035 -0.00122 -0.00157 2.89155 R5 2.05370 0.00002 -0.00016 0.00020 0.00004 2.05374 R6 2.38083 -0.00016 -0.00041 0.00009 -0.00032 2.38051 R7 2.39487 0.00062 0.00116 0.00016 0.00132 2.39618 R8 2.38083 -0.00016 -0.00041 0.00009 -0.00032 2.38051 R9 2.39487 0.00062 0.00116 0.00016 0.00132 2.39618 A1 2.20319 -0.00007 -0.00042 -0.00008 -0.00050 2.20269 A2 2.06435 0.00015 0.00115 0.00017 0.00132 2.06567 A3 2.01564 -0.00008 -0.00073 -0.00009 -0.00082 2.01482 A4 2.20319 -0.00007 -0.00042 -0.00008 -0.00050 2.20269 A5 2.06435 0.00015 0.00115 0.00017 0.00132 2.06567 A6 2.01564 -0.00008 -0.00073 -0.00009 -0.00082 2.01482 A7 2.07046 0.00001 -0.00036 0.00067 0.00031 2.07076 A8 2.00247 -0.00003 0.00074 -0.00092 -0.00018 2.00229 A9 2.21026 0.00001 -0.00038 0.00025 -0.00013 2.21013 A10 2.07046 0.00001 -0.00036 0.00067 0.00031 2.07076 A11 2.00247 -0.00003 0.00074 -0.00092 -0.00018 2.00229 A12 2.21026 0.00001 -0.00038 0.00025 -0.00013 2.21013 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-2.336216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026696 -0.000000 -0.021042 2 6 0 0.026696 0.000000 1.313842 3 6 0 1.296514 0.000000 2.167594 4 8 0 2.414507 0.000000 1.587104 5 8 0 1.093962 0.000000 3.419317 6 1 0 -0.908321 -0.000000 1.867790 7 6 0 -1.296514 -0.000000 -0.874794 8 8 0 -2.414507 -0.000000 -0.294304 9 8 0 -1.093962 -0.000000 -2.126517 10 1 0 0.908321 0.000000 -0.574990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335951 0.000000 3 C 2.557540 1.530141 0.000000 4 O 2.923286 2.403396 1.259713 0.000000 5 O 3.618279 2.360526 1.268005 2.258504 0.000000 6 H 2.084454 1.086790 2.225124 3.334661 2.533056 7 C 1.530141 2.557540 3.997489 4.453382 4.914648 8 O 2.403396 2.923286 4.453382 5.182573 5.108849 9 O 2.360526 3.618279 4.914648 5.108849 5.961819 10 H 1.086790 2.084454 2.769921 2.635004 3.998618 6 7 8 9 10 6 H 0.000000 7 C 2.769921 0.000000 8 O 2.635004 1.259713 0.000000 9 O 3.998618 1.268005 2.258504 0.000000 10 H 3.044233 2.225124 3.334661 2.533056 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.132970 0.654607 -0.000000 2 6 0 -0.132970 -0.654607 -0.000000 3 6 0 -1.522861 -1.294555 0.000000 4 8 0 -2.533770 -0.542931 0.000000 5 8 0 -1.522861 -2.562560 0.000000 6 1 0 0.701552 -1.350801 0.000000 7 6 0 1.522861 1.294555 0.000000 8 8 0 2.533770 0.542931 0.000000 9 8 0 1.522861 2.562560 0.000000 10 1 0 -0.701552 1.350801 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8396446 0.9648773 0.8280583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 315.9211408448 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.50D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -454.688836374 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000148343 -0.000000000 -0.000163255 2 6 0.000148343 0.000000000 0.000163255 3 6 -0.000111871 -0.000000000 -0.000145200 4 8 -0.000010084 -0.000000000 0.000058448 5 8 0.000019589 0.000000000 0.000017656 6 1 0.000018454 0.000000000 -0.000021044 7 6 0.000111871 0.000000000 0.000145200 8 8 0.000010084 0.000000000 -0.000058448 9 8 -0.000019589 -0.000000000 -0.000017656 10 1 -0.000018454 -0.000000000 0.000021044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163255 RMS 0.000076268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123543 RMS 0.000042604 Search for a local minimum. Step number 6 out of a maximum of 43 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= -2.48D-06 DEPred=-2.34D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-03 DXNew= 1.2000D+00 1.1886D-02 Trust test= 1.06D+00 RLast= 3.96D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01014 0.01014 0.01014 0.01014 0.02293 Eigenvalues --- 0.02293 0.03507 0.15022 0.16000 0.21132 Eigenvalues --- 0.22000 0.23723 0.25000 0.25000 0.27289 Eigenvalues --- 0.30522 0.31047 0.32812 0.34427 0.52140 Eigenvalues --- 0.54201 0.66443 0.79124 1.01574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.06818735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11965 -0.12905 0.00940 Iteration 1 RMS(Cart)= 0.00016565 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52458 0.00008 -0.00013 0.00017 0.00004 2.52463 R2 2.89155 -0.00012 -0.00018 -0.00028 -0.00046 2.89109 R3 2.05374 -0.00003 0.00001 -0.00009 -0.00008 2.05366 R4 2.89155 -0.00012 -0.00018 -0.00028 -0.00046 2.89109 R5 2.05374 -0.00003 0.00001 -0.00009 -0.00008 2.05366 R6 2.38051 -0.00004 -0.00003 -0.00005 -0.00008 2.38044 R7 2.39618 0.00001 0.00013 -0.00004 0.00008 2.39627 R8 2.38051 -0.00004 -0.00003 -0.00005 -0.00008 2.38044 R9 2.39618 0.00001 0.00013 -0.00004 0.00008 2.39627 A1 2.20269 0.00005 -0.00005 0.00024 0.00019 2.20289 A2 2.06567 -0.00003 0.00013 -0.00021 -0.00008 2.06558 A3 2.01482 -0.00001 -0.00008 -0.00003 -0.00011 2.01472 A4 2.20269 0.00005 -0.00005 0.00024 0.00019 2.20289 A5 2.06567 -0.00003 0.00013 -0.00021 -0.00008 2.06558 A6 2.01482 -0.00001 -0.00008 -0.00003 -0.00011 2.01472 A7 2.07076 0.00006 0.00005 0.00018 0.00023 2.07099 A8 2.00229 -0.00000 -0.00004 0.00007 0.00003 2.00232 A9 2.21013 -0.00006 -0.00000 -0.00026 -0.00026 2.20987 A10 2.07076 0.00006 0.00005 0.00018 0.00023 2.07099 A11 2.00229 -0.00000 -0.00004 0.00007 0.00003 2.00232 A12 2.21013 -0.00006 -0.00000 -0.00026 -0.00026 2.20987 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.033767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5301 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2597 -DE/DX = 0.0 ! ! R7 R(3,5) 1.268 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2597 -DE/DX = 0.0 ! ! R9 R(7,9) 1.268 -DE/DX = 0.0 ! ! A1 A(2,1,7) 126.205 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.3541 -DE/DX = 0.0 ! ! A3 A(7,1,10) 115.4409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.205 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3541 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.4409 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6459 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 114.7228 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.6313 -DE/DX = -0.0001 ! ! A10 A(1,7,8) 118.6459 -DE/DX = 0.0001 ! ! A11 A(1,7,9) 114.7228 -DE/DX = 0.0 ! ! A12 A(8,7,9) 126.6313 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026696 -0.000000 -0.021042 2 6 0 0.026696 0.000000 1.313842 3 6 0 1.296514 0.000000 2.167594 4 8 0 2.414507 0.000000 1.587104 5 8 0 1.093962 0.000000 3.419317 6 1 0 -0.908321 -0.000000 1.867790 7 6 0 -1.296514 -0.000000 -0.874794 8 8 0 -2.414507 -0.000000 -0.294304 9 8 0 -1.093962 -0.000000 -2.126517 10 1 0 0.908321 0.000000 -0.574990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335951 0.000000 3 C 2.557540 1.530141 0.000000 4 O 2.923286 2.403396 1.259713 0.000000 5 O 3.618279 2.360526 1.268005 2.258504 0.000000 6 H 2.084454 1.086790 2.225124 3.334661 2.533056 7 C 1.530141 2.557540 3.997489 4.453382 4.914648 8 O 2.403396 2.923286 4.453382 5.182573 5.108849 9 O 2.360526 3.618279 4.914648 5.108849 5.961819 10 H 1.086790 2.084454 2.769921 2.635004 3.998618 6 7 8 9 10 6 H 0.000000 7 C 2.769921 0.000000 8 O 2.635004 1.259713 0.000000 9 O 3.998618 1.268005 2.258504 0.000000 10 H 3.044233 2.225124 3.334661 2.533056 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.132970 0.654607 0.000000 2 6 0 -0.132970 -0.654607 0.000000 3 6 0 -1.522861 -1.294555 -0.000000 4 8 0 -2.533770 -0.542931 -0.000000 5 8 0 -1.522861 -2.562560 -0.000000 6 1 0 0.701552 -1.350801 -0.000000 7 6 0 1.522861 1.294555 -0.000000 8 8 0 2.533770 0.542931 -0.000000 9 8 0 1.522861 2.562560 -0.000000 10 1 0 -0.701552 1.350801 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8396446 0.9648773 0.8280583 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.76489 -18.76489 -18.76254 -18.76254 -9.95703 Alpha occ. eigenvalues -- -9.95703 -9.87209 -9.87123 -0.72092 -0.71969 Alpha occ. eigenvalues -- -0.63309 -0.63299 -0.47099 -0.32231 -0.20790 Alpha occ. eigenvalues -- -0.20509 -0.14415 -0.14075 -0.10670 -0.10436 Alpha occ. eigenvalues -- -0.10214 -0.09176 -0.06575 0.03030 0.04212 Alpha occ. eigenvalues -- 0.04509 0.04592 0.05685 0.06661 0.06842 Alpha virt. eigenvalues -- 0.25170 0.26009 0.27088 0.27682 0.29144 Alpha virt. eigenvalues -- 0.29567 0.29580 0.32007 0.32427 0.33996 Alpha virt. eigenvalues -- 0.34460 0.34847 0.36904 0.37373 0.39844 Alpha virt. eigenvalues -- 0.41004 0.43581 0.43605 0.46253 0.47300 Alpha virt. eigenvalues -- 0.47728 0.48274 0.49056 0.49441 0.51688 Alpha virt. eigenvalues -- 0.52055 0.53008 0.54257 0.54749 0.54927 Alpha virt. eigenvalues -- 0.55814 0.56586 0.57895 0.57908 0.59187 Alpha virt. eigenvalues -- 0.61570 0.61733 0.62701 0.67967 0.68433 Alpha virt. eigenvalues -- 0.74647 0.77117 0.78388 0.80084 0.82940 Alpha virt. eigenvalues -- 0.84002 0.86637 0.87392 0.90699 0.92024 Alpha virt. eigenvalues -- 0.93112 0.94111 0.97844 0.98059 0.98120 Alpha virt. eigenvalues -- 0.99318 1.02199 1.04990 1.06342 1.06409 Alpha virt. eigenvalues -- 1.07527 1.10931 1.11278 1.15713 1.17957 Alpha virt. eigenvalues -- 1.24799 1.27944 1.29884 1.33836 1.33973 Alpha virt. eigenvalues -- 1.35449 1.37209 1.37568 1.37817 1.39545 Alpha virt. eigenvalues -- 1.44284 1.44923 1.46770 1.47670 1.47912 Alpha virt. eigenvalues -- 1.49951 1.50700 1.52503 1.54529 1.58263 Alpha virt. eigenvalues -- 1.59588 1.60382 1.65512 1.66783 1.80085 Alpha virt. eigenvalues -- 1.83355 1.85220 1.85409 1.87102 1.88651 Alpha virt. eigenvalues -- 1.95135 1.97305 1.98683 1.98697 1.99679 Alpha virt. eigenvalues -- 2.00609 2.03984 2.06288 2.10493 2.12187 Alpha virt. eigenvalues -- 2.17864 2.18986 2.21223 2.34712 2.37477 Alpha virt. eigenvalues -- 2.41558 2.44733 2.53621 2.58707 2.61494 Alpha virt. eigenvalues -- 2.73637 2.77550 2.81659 2.82265 2.90264 Alpha virt. eigenvalues -- 2.95641 2.98924 3.03035 3.05715 3.10342 Alpha virt. eigenvalues -- 3.14191 3.14335 3.17473 3.21830 3.24768 Alpha virt. eigenvalues -- 3.46013 3.48366 3.53269 3.55981 3.56470 Alpha virt. eigenvalues -- 3.62615 3.65301 3.67137 3.68543 3.69130 Alpha virt. eigenvalues -- 3.75402 3.77632 3.79833 3.82182 3.86784 Alpha virt. eigenvalues -- 3.90346 3.99865 4.01376 4.03348 4.07614 Alpha virt. eigenvalues -- 4.07619 4.18579 4.19356 4.24049 4.29089 Alpha virt. eigenvalues -- 4.60416 4.64747 5.14206 5.34481 5.36511 Alpha virt. eigenvalues -- 5.38395 5.38969 5.54526 5.54931 5.55952 Alpha virt. eigenvalues -- 5.61442 6.10122 6.13201 6.39329 6.39614 Alpha virt. eigenvalues -- 7.09384 7.09442 7.14060 7.15111 7.19232 Alpha virt. eigenvalues -- 7.20230 7.20386 7.21705 7.34838 7.35169 Alpha virt. eigenvalues -- 7.41256 7.43584 7.47674 7.48724 7.57069 Alpha virt. eigenvalues -- 7.57207 7.57843 7.58485 7.67879 7.68056 Alpha virt. eigenvalues -- 24.08825 24.34960 24.40601 24.50045 50.29051 Alpha virt. eigenvalues -- 50.29440 50.36443 50.36612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.531112 -2.453364 0.210088 -0.072248 0.090647 -0.144767 2 C -2.453364 9.531112 -1.136996 -0.100165 -0.212363 0.360506 3 C 0.210088 -1.136996 5.311607 0.462360 0.453303 0.039512 4 O -0.072248 -0.100165 0.462360 8.448806 -0.106332 0.008635 5 O 0.090647 -0.212363 0.453303 -0.106332 8.458523 0.000115 6 H -0.144767 0.360506 0.039512 0.008635 0.000115 0.605650 7 C -1.136996 0.210088 0.218542 0.051097 -0.005093 0.041851 8 O -0.100165 -0.072248 0.051097 -0.000224 0.000996 -0.006471 9 O -0.212363 0.090647 -0.005093 0.000996 -0.000010 0.000505 10 H 0.360506 -0.144767 0.041851 -0.006471 0.000505 0.008996 7 8 9 10 1 C -1.136996 -0.100165 -0.212363 0.360506 2 C 0.210088 -0.072248 0.090647 -0.144767 3 C 0.218542 0.051097 -0.005093 0.041851 4 O 0.051097 -0.000224 0.000996 -0.006471 5 O -0.005093 0.000996 -0.000010 0.000505 6 H 0.041851 -0.006471 0.000505 0.008996 7 C 5.311607 0.462360 0.453303 0.039512 8 O 0.462360 8.448806 -0.106332 0.008635 9 O 0.453303 -0.106332 8.458523 0.000115 10 H 0.039512 0.008635 0.000115 0.605650 Mulliken charges: 1 1 C -0.072451 2 C -0.072451 3 C 0.353728 4 O -0.686454 5 O -0.680291 6 H 0.085467 7 C 0.353728 8 O -0.686454 9 O -0.680291 10 H 0.085467 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013016 2 C 0.013016 3 C 0.353728 4 O -0.686454 5 O -0.680291 7 C 0.353728 8 O -0.686454 9 O -0.680291 Electronic spatial extent (au): = 1280.8958 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.6240 YY= -92.7057 ZZ= -50.3553 XY= -29.0483 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7290 YY= -10.8107 ZZ= 31.5397 XY= -29.0483 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1286.9242 YYYY= -1103.8161 ZZZZ= -60.3739 XXXY= -407.3777 XXXZ= 0.0000 YYYX= -464.7242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -404.6256 XXZZ= -164.4338 YYZZ= -139.8290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -90.5611 N-N= 3.159211408448D+02 E-N=-1.723033398255D+03 KE= 4.531524294251D+02 Symmetry AG KE= 2.193429992913D+02 Symmetry BG KE= 7.791452316785D+00 Symmetry AU KE= 1.016768715069D+01 Symmetry BU KE= 2.158502906662D+02 B after Tr= -0.007737 0.000000 0.000025 Rot= 0.999995 -0.000000 -0.003167 -0.000000 Ang= -0.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 O,7,B7,1,A6,2,D5,0 O,7,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.33595147 B2=1.53014076 B3=1.25971322 B4=1.26800469 B5=1.08679044 B6=1.53014076 B7=1.25971322 B8=1.26800469 B9=1.08679044 A1=126.20503745 A2=118.64591112 A3=114.72278787 A4=118.35405823 A5=126.20503745 A6=118.64591112 A7=114.72278787 A8=118.35405823 D1=0. D2=180. D3=180. D4=180. D5=0. D6=180. D7=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H2O4(2-)\BESSELMAN\25 -May-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H2O4 (-2) fumarate\\-2,1\C,-0.0266956339,0.,-0.0210419527\C,0.0266956339,0. ,1.3138421957\C,1.2965137112,0.,2.1675943909\O,2.4145067053,0.,1.58710 40262\O,1.0939624247,0.,3.4193167537\H,-0.9083206942,0.,1.8677897899\C ,-1.2965137112,0.,-0.8747941479\O,-2.4145067053,0.,-0.2943037832\O,-1. 0939624247,0.,-2.1265165107\H,0.9083206942,0.,-0.5749895469\\Version=E S64L-G16RevC.01\State=1-AG\HF=-454.6888364\RMSD=1.807e-09\RMSF=7.627e- 05\Dipole=0.,0.,0.\Quadrupole=-8.4122162,23.4489955,-15.0367793,0.,-21 .6573203,0.\PG=C02H [SGH(C4H2O4)]\\@ The archive entry for this job was punched. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 5 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 7.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:14:40 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.chk" ------------------- C4H2O4(-2) fumarate ------------------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0266956339,0.,-0.0210419527 C,0,0.0266956339,0.,1.3138421957 C,0,1.2965137112,0.,2.1675943909 O,0,2.4145067053,0.,1.5871040262 O,0,1.0939624247,0.,3.4193167537 H,0,-0.9083206942,0.,1.8677897899 C,0,-1.2965137112,0.,-0.8747941479 O,0,-2.4145067053,0.,-0.2943037832 O,0,-1.0939624247,0.,-2.1265165107 H,0,0.9083206942,0.,-0.5749895469 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5301 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0868 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2597 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.268 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2597 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.268 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 126.205 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.3541 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 115.4409 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.205 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.3541 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 115.4409 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6459 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 114.7228 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 126.6313 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 118.6459 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 114.7228 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 126.6313 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,7,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026696 -0.000000 -0.021042 2 6 0 0.026696 0.000000 1.313842 3 6 0 1.296514 0.000000 2.167594 4 8 0 2.414507 0.000000 1.587104 5 8 0 1.093962 0.000000 3.419317 6 1 0 -0.908321 0.000000 1.867790 7 6 0 -1.296514 -0.000000 -0.874794 8 8 0 -2.414507 -0.000000 -0.294304 9 8 0 -1.093962 -0.000000 -2.126517 10 1 0 0.908321 -0.000000 -0.574990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335951 0.000000 3 C 2.557540 1.530141 0.000000 4 O 2.923286 2.403396 1.259713 0.000000 5 O 3.618279 2.360526 1.268005 2.258504 0.000000 6 H 2.084454 1.086790 2.225124 3.334661 2.533056 7 C 1.530141 2.557540 3.997489 4.453382 4.914648 8 O 2.403396 2.923286 4.453382 5.182573 5.108849 9 O 2.360526 3.618279 4.914648 5.108849 5.961819 10 H 1.086790 2.084454 2.769921 2.635004 3.998618 6 7 8 9 10 6 H 0.000000 7 C 2.769921 0.000000 8 O 2.635004 1.259713 0.000000 9 O 3.998618 1.268005 2.258504 0.000000 10 H 3.044233 2.225124 3.334661 2.533056 0.000000 Stoichiometry C4H2O4(2-) Framework group C2H[SGH(C4H2O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.132970 0.654607 0.000000 2 6 0 -0.132970 -0.654607 0.000000 3 6 0 -1.522861 -1.294555 -0.000000 4 8 0 -2.533770 -0.542931 -0.000000 5 8 0 -1.522861 -2.562560 -0.000000 6 1 0 0.701552 -1.350801 0.000000 7 6 0 1.522861 1.294555 -0.000000 8 8 0 2.533770 0.542931 -0.000000 9 8 0 1.522861 2.562560 -0.000000 10 1 0 -0.701552 1.350801 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8396446 0.9648773 0.8280583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of BG symmetry. There are 33 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 81 symmetry adapted basis functions of AG symmetry. There are 33 symmetry adapted basis functions of BG symmetry. There are 33 symmetry adapted basis functions of AU symmetry. There are 81 symmetry adapted basis functions of BU symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 315.9211408448 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 2.50D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135321/Gau-1959292.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 (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -454.688836374 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 228 NOA= 30 NOB= 30 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.66540503D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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= 3.30D-14 5.56D-09 XBig12= 1.27D+02 6.91D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.30D-14 5.56D-09 XBig12= 6.91D+01 1.83D+00. 18 vectors produced by pass 2 Test12= 3.30D-14 5.56D-09 XBig12= 4.78D+00 4.11D-01. 18 vectors produced by pass 3 Test12= 3.30D-14 5.56D-09 XBig12= 1.41D-01 7.42D-02. 18 vectors produced by pass 4 Test12= 3.30D-14 5.56D-09 XBig12= 2.34D-03 7.57D-03. 18 vectors produced by pass 5 Test12= 3.30D-14 5.56D-09 XBig12= 1.80D-05 5.22D-04. 17 vectors produced by pass 6 Test12= 3.30D-14 5.56D-09 XBig12= 9.70D-08 4.63D-05. 9 vectors produced by pass 7 Test12= 3.30D-14 5.56D-09 XBig12= 3.93D-10 2.99D-06. 3 vectors produced by pass 8 Test12= 3.30D-14 5.56D-09 XBig12= 1.70D-12 2.20D-07. 2 vectors produced by pass 9 Test12= 3.30D-14 5.56D-09 XBig12= 4.99D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 139 with 18 vectors. Isotropic polarizability for W= 0.000000 85.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AG) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.76489 -18.76489 -18.76254 -18.76254 -9.95703 Alpha occ. eigenvalues -- -9.95703 -9.87209 -9.87123 -0.72092 -0.71969 Alpha occ. eigenvalues -- -0.63309 -0.63299 -0.47099 -0.32231 -0.20790 Alpha occ. eigenvalues -- -0.20509 -0.14415 -0.14075 -0.10670 -0.10436 Alpha occ. eigenvalues -- -0.10214 -0.09176 -0.06575 0.03030 0.04212 Alpha occ. eigenvalues -- 0.04509 0.04592 0.05685 0.06661 0.06842 Alpha virt. eigenvalues -- 0.25170 0.26009 0.27088 0.27682 0.29144 Alpha virt. eigenvalues -- 0.29567 0.29580 0.32007 0.32427 0.33996 Alpha virt. eigenvalues -- 0.34460 0.34847 0.36904 0.37373 0.39844 Alpha virt. eigenvalues -- 0.41004 0.43581 0.43605 0.46253 0.47300 Alpha virt. eigenvalues -- 0.47728 0.48274 0.49056 0.49441 0.51688 Alpha virt. eigenvalues -- 0.52055 0.53008 0.54257 0.54749 0.54927 Alpha virt. eigenvalues -- 0.55814 0.56586 0.57895 0.57908 0.59187 Alpha virt. eigenvalues -- 0.61570 0.61733 0.62701 0.67967 0.68433 Alpha virt. eigenvalues -- 0.74647 0.77117 0.78388 0.80084 0.82940 Alpha virt. eigenvalues -- 0.84002 0.86637 0.87392 0.90699 0.92024 Alpha virt. eigenvalues -- 0.93112 0.94111 0.97844 0.98059 0.98120 Alpha virt. eigenvalues -- 0.99318 1.02199 1.04990 1.06342 1.06409 Alpha virt. eigenvalues -- 1.07527 1.10931 1.11278 1.15713 1.17957 Alpha virt. eigenvalues -- 1.24799 1.27944 1.29884 1.33836 1.33973 Alpha virt. eigenvalues -- 1.35449 1.37209 1.37568 1.37817 1.39545 Alpha virt. eigenvalues -- 1.44284 1.44923 1.46770 1.47670 1.47912 Alpha virt. eigenvalues -- 1.49951 1.50700 1.52503 1.54529 1.58263 Alpha virt. eigenvalues -- 1.59588 1.60382 1.65512 1.66783 1.80085 Alpha virt. eigenvalues -- 1.83355 1.85220 1.85409 1.87102 1.88651 Alpha virt. eigenvalues -- 1.95135 1.97305 1.98683 1.98697 1.99679 Alpha virt. eigenvalues -- 2.00609 2.03984 2.06288 2.10493 2.12187 Alpha virt. eigenvalues -- 2.17864 2.18986 2.21223 2.34712 2.37477 Alpha virt. eigenvalues -- 2.41558 2.44733 2.53621 2.58707 2.61494 Alpha virt. eigenvalues -- 2.73637 2.77550 2.81659 2.82265 2.90264 Alpha virt. eigenvalues -- 2.95641 2.98924 3.03035 3.05715 3.10342 Alpha virt. eigenvalues -- 3.14191 3.14335 3.17473 3.21830 3.24768 Alpha virt. eigenvalues -- 3.46013 3.48366 3.53269 3.55981 3.56470 Alpha virt. eigenvalues -- 3.62615 3.65301 3.67137 3.68543 3.69130 Alpha virt. eigenvalues -- 3.75402 3.77632 3.79833 3.82182 3.86784 Alpha virt. eigenvalues -- 3.90346 3.99865 4.01376 4.03348 4.07614 Alpha virt. eigenvalues -- 4.07619 4.18579 4.19356 4.24049 4.29089 Alpha virt. eigenvalues -- 4.60416 4.64747 5.14206 5.34481 5.36511 Alpha virt. eigenvalues -- 5.38395 5.38969 5.54526 5.54931 5.55952 Alpha virt. eigenvalues -- 5.61442 6.10122 6.13201 6.39329 6.39614 Alpha virt. eigenvalues -- 7.09384 7.09442 7.14060 7.15111 7.19232 Alpha virt. eigenvalues -- 7.20230 7.20386 7.21705 7.34838 7.35169 Alpha virt. eigenvalues -- 7.41256 7.43584 7.47674 7.48724 7.57069 Alpha virt. eigenvalues -- 7.57207 7.57843 7.58485 7.67879 7.68056 Alpha virt. eigenvalues -- 24.08825 24.34960 24.40601 24.50045 50.29051 Alpha virt. eigenvalues -- 50.29440 50.36443 50.36612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.531112 -2.453364 0.210088 -0.072248 0.090647 -0.144767 2 C -2.453364 9.531112 -1.136996 -0.100165 -0.212363 0.360506 3 C 0.210088 -1.136996 5.311607 0.462360 0.453303 0.039512 4 O -0.072248 -0.100165 0.462360 8.448806 -0.106332 0.008635 5 O 0.090647 -0.212363 0.453303 -0.106332 8.458523 0.000115 6 H -0.144767 0.360506 0.039512 0.008635 0.000115 0.605650 7 C -1.136996 0.210088 0.218542 0.051097 -0.005093 0.041851 8 O -0.100165 -0.072248 0.051097 -0.000224 0.000996 -0.006471 9 O -0.212363 0.090647 -0.005093 0.000996 -0.000010 0.000505 10 H 0.360506 -0.144767 0.041851 -0.006471 0.000505 0.008996 7 8 9 10 1 C -1.136996 -0.100165 -0.212363 0.360506 2 C 0.210088 -0.072248 0.090647 -0.144767 3 C 0.218542 0.051097 -0.005093 0.041851 4 O 0.051097 -0.000224 0.000996 -0.006471 5 O -0.005093 0.000996 -0.000010 0.000505 6 H 0.041851 -0.006471 0.000505 0.008996 7 C 5.311607 0.462360 0.453303 0.039512 8 O 0.462360 8.448806 -0.106332 0.008635 9 O 0.453303 -0.106332 8.458523 0.000115 10 H 0.039512 0.008635 0.000115 0.605650 Mulliken charges: 1 1 C -0.072451 2 C -0.072451 3 C 0.353728 4 O -0.686454 5 O -0.680291 6 H 0.085467 7 C 0.353728 8 O -0.686454 9 O -0.680291 10 H 0.085467 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013016 2 C 0.013016 3 C 0.353728 4 O -0.686454 5 O -0.680291 7 C 0.353728 8 O -0.686454 9 O -0.680291 APT charges: 1 1 C -0.172734 2 C -0.172734 3 C 1.240583 4 O -1.008692 5 O -1.070321 6 H 0.011164 7 C 1.240583 8 O -1.008692 9 O -1.070321 10 H 0.011164 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.161570 2 C -0.161570 3 C 1.240583 4 O -1.008692 5 O -1.070321 7 C 1.240583 8 O -1.008692 9 O -1.070321 Electronic spatial extent (au): = 1280.8958 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.6240 YY= -92.7057 ZZ= -50.3553 XY= -29.0483 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7290 YY= -10.8107 ZZ= 31.5397 XY= -29.0483 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1286.9242 YYYY= -1103.8161 ZZZZ= -60.3739 XXXY= -407.3777 XXXZ= -0.0000 YYYX= -464.7242 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -404.6256 XXZZ= -164.4338 YYZZ= -139.8290 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -90.5611 N-N= 3.159211408448D+02 E-N=-1.723033398255D+03 KE= 4.531524294251D+02 Symmetry AG KE= 2.193429992913D+02 Symmetry BG KE= 7.791452316785D+00 Symmetry AU KE= 1.016768715069D+01 Symmetry BU KE= 2.158502906662D+02 Exact polarizability: 95.927 15.334 107.891 0.000 0.000 52.046 Approx polarizability: 115.435 3.352 160.871 0.000 -0.000 73.524 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 --- -1.9022 -0.0008 -0.0007 -0.0003 1.6928 8.4269 Low frequencies --- 35.8382 118.4484 137.7502 Diagonal vibrational polarizability: 14.3017339 21.0178595 34.3826801 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 AU BG BU Frequencies -- 35.8382 118.4448 137.7502 Red. masses -- 15.8483 2.5080 10.2693 Frc consts -- 0.0120 0.0207 0.1148 IR Inten -- 0.6246 0.0000 4.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.00 0.00 0.23 -0.15 0.29 -0.00 2 6 0.00 -0.00 -0.08 -0.00 0.00 -0.23 -0.15 0.29 0.00 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.01 0.00 4 8 0.00 0.00 -0.46 -0.00 -0.00 -0.03 -0.21 -0.26 -0.00 5 8 -0.00 -0.00 0.53 0.00 -0.00 0.09 0.34 0.01 -0.00 6 1 0.00 0.00 -0.06 -0.00 0.00 -0.66 -0.07 0.40 0.00 7 6 0.00 0.00 -0.01 -0.00 -0.00 0.05 -0.01 0.01 -0.00 8 8 0.00 0.00 -0.46 0.00 -0.00 0.03 -0.21 -0.26 -0.00 9 8 -0.00 -0.00 0.53 0.00 -0.00 -0.09 0.34 0.01 0.00 10 1 -0.00 -0.00 -0.06 0.00 0.00 0.66 -0.07 0.40 -0.00 4 5 6 AU AG AG Frequencies -- 156.9838 261.6579 388.2181 Red. masses -- 8.3612 11.2095 13.2701 Frc consts -- 0.1214 0.4522 1.1784 IR Inten -- 17.9794 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.47 -0.18 0.02 0.00 0.08 -0.06 -0.00 2 6 0.00 -0.00 0.47 0.18 -0.02 -0.00 -0.08 0.06 -0.00 3 6 -0.00 0.00 0.03 0.27 0.06 0.00 0.01 0.29 0.00 4 8 -0.00 0.00 -0.25 0.42 0.27 -0.00 -0.18 0.08 -0.00 5 8 0.00 0.00 -0.16 0.09 0.06 0.00 0.45 0.31 0.00 6 1 -0.00 -0.00 0.44 0.32 0.16 -0.00 -0.23 -0.11 0.00 7 6 0.00 -0.00 0.03 -0.27 -0.06 -0.00 -0.01 -0.29 0.00 8 8 0.00 -0.00 -0.25 -0.42 -0.27 0.00 0.18 -0.08 -0.00 9 8 -0.00 -0.00 -0.16 -0.09 -0.06 -0.00 -0.45 -0.31 0.00 10 1 0.00 -0.00 0.44 -0.32 -0.16 0.00 0.23 0.11 -0.00 7 8 9 BU BU BG Frequencies -- 556.4806 647.7322 663.3771 Red. masses -- 5.3652 9.4848 3.0038 Frc consts -- 0.9789 2.3446 0.7788 IR Inten -- 12.5083 49.8316 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.26 0.00 0.36 0.15 0.00 0.00 0.00 -0.08 2 6 -0.13 0.26 0.00 0.36 0.15 -0.00 0.00 0.00 0.08 3 6 0.05 -0.12 0.00 0.11 0.06 -0.00 0.00 0.00 0.26 4 8 0.18 0.01 -0.00 -0.11 -0.27 0.00 -0.00 -0.00 -0.09 5 8 -0.13 -0.14 -0.00 -0.26 0.10 0.00 -0.00 0.00 -0.07 6 1 0.13 0.56 -0.00 0.38 0.17 0.00 0.00 0.00 -0.64 7 6 0.05 -0.12 -0.00 0.11 0.06 0.00 0.00 0.00 -0.26 8 8 0.18 0.01 0.00 -0.11 -0.27 -0.00 -0.00 -0.00 0.09 9 8 -0.13 -0.14 -0.00 -0.26 0.10 -0.00 -0.00 0.00 0.07 10 1 0.13 0.56 0.00 0.38 0.17 -0.00 0.00 0.00 0.64 10 11 12 AG AU BU Frequencies -- 746.2585 820.5664 907.8668 Red. masses -- 7.7270 10.7303 7.9955 Frc consts -- 2.5354 4.2568 3.8828 IR Inten -- 0.0000 16.9166 41.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 -0.00 -0.00 0.00 -0.19 0.29 0.11 -0.00 2 6 -0.24 0.02 -0.00 0.00 0.00 -0.19 0.29 0.11 0.00 3 6 -0.19 -0.14 0.00 0.00 0.00 0.59 -0.23 -0.11 -0.00 4 8 0.06 0.24 -0.00 0.00 -0.00 -0.14 -0.15 0.20 0.00 5 8 0.16 -0.23 -0.00 -0.00 0.00 -0.14 0.08 -0.21 -0.00 6 1 -0.44 -0.23 -0.00 0.00 0.00 -0.27 0.41 0.23 -0.00 7 6 0.19 0.14 -0.00 0.00 0.00 0.59 -0.23 -0.11 0.00 8 8 -0.06 -0.24 0.00 0.00 -0.00 -0.14 -0.15 0.20 -0.00 9 8 -0.16 0.23 0.00 0.00 -0.00 -0.14 0.08 -0.21 -0.00 10 1 0.44 0.23 0.00 -0.00 -0.00 -0.27 0.41 0.23 0.00 13 14 15 AG BG AU Frequencies -- 935.9199 939.3016 1030.7650 Red. masses -- 3.8340 2.6715 1.0866 Frc consts -- 1.9787 1.3887 0.6802 IR Inten -- 0.0000 0.0000 38.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.05 0.00 -0.00 0.00 0.21 -0.00 0.00 -0.06 2 6 -0.24 0.05 -0.00 0.00 -0.00 -0.21 0.00 0.00 -0.06 3 6 0.11 0.04 0.00 -0.00 -0.00 0.17 0.00 -0.00 0.01 4 8 0.13 -0.12 -0.00 -0.00 0.00 -0.03 0.00 0.00 -0.00 5 8 -0.06 0.07 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 6 1 -0.54 -0.30 0.00 0.00 0.00 0.65 -0.00 -0.00 0.70 7 6 -0.11 -0.04 -0.00 0.00 0.00 -0.17 -0.00 -0.00 0.01 8 8 -0.13 0.12 0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 9 8 0.06 -0.07 0.00 -0.00 0.00 0.04 0.00 0.00 -0.00 10 1 0.54 0.30 -0.00 -0.00 -0.00 -0.65 -0.00 -0.00 0.70 16 17 18 BU AG BU Frequencies -- 1190.2311 1279.6916 1333.1979 Red. masses -- 1.2865 1.4945 10.9989 Frc consts -- 1.0738 1.4420 11.5183 IR Inten -- 23.2418 0.0000 690.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 0.10 -0.08 -0.00 -0.08 -0.08 -0.00 2 6 -0.03 -0.09 -0.00 -0.10 0.08 -0.00 -0.08 -0.08 -0.00 3 6 -0.01 -0.02 0.00 -0.04 -0.04 0.00 0.43 0.25 0.00 4 8 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 -0.23 0.12 -0.00 5 8 0.01 0.05 -0.00 0.00 0.04 -0.00 -0.04 -0.27 -0.00 6 1 0.48 0.51 0.00 0.35 0.60 0.00 0.18 0.25 0.00 7 6 -0.01 -0.02 -0.00 0.04 0.04 -0.00 0.43 0.25 -0.00 8 8 -0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.23 0.12 0.00 9 8 0.01 0.05 0.00 -0.00 -0.04 0.00 -0.04 -0.27 0.00 10 1 0.48 0.51 -0.00 -0.35 -0.60 0.00 0.18 0.25 0.00 19 20 21 AG AG BU Frequencies -- 1352.2953 1572.2862 1579.1958 Red. masses -- 8.0450 12.5429 11.2970 Frc consts -- 8.6680 18.2688 16.5992 IR Inten -- 0.0000 0.0000 1161.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 0.00 -0.11 -0.20 0.00 0.01 -0.05 -0.00 2 6 -0.12 0.09 -0.00 0.11 0.20 -0.00 0.01 -0.05 0.00 3 6 0.35 0.21 0.00 -0.32 0.48 0.00 -0.29 0.50 -0.00 4 8 -0.18 0.09 -0.00 0.19 -0.15 0.00 0.19 -0.15 0.00 5 8 -0.04 -0.24 0.00 0.01 -0.20 -0.00 0.01 -0.20 -0.00 6 1 0.15 0.44 -0.00 0.00 0.11 0.00 0.17 0.20 -0.00 7 6 -0.35 -0.21 0.00 0.32 -0.48 0.00 -0.29 0.50 -0.00 8 8 0.18 -0.09 -0.00 -0.19 0.15 -0.00 0.19 -0.15 0.00 9 8 0.04 0.24 0.00 -0.01 0.20 -0.00 0.01 -0.20 -0.00 10 1 -0.15 -0.44 -0.00 -0.00 -0.11 -0.00 0.17 0.20 0.00 22 23 24 AG AG BU Frequencies -- 1664.0640 3133.2486 3137.8063 Red. masses -- 6.7281 1.0893 1.0853 Frc consts -- 10.9770 6.3006 6.2956 IR Inten -- 0.0000 0.0000 38.7686 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.46 -0.00 0.04 -0.04 0.00 -0.05 0.04 0.00 2 6 -0.16 -0.46 0.00 -0.04 0.04 -0.00 -0.05 0.04 -0.00 3 6 -0.04 0.14 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.45 0.20 -0.00 0.53 -0.46 0.00 0.53 -0.46 0.00 7 6 0.04 -0.14 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 8 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.45 -0.20 0.00 -0.53 0.46 0.00 0.53 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 113.99531 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.049836 1870.435885 2179.485721 X 0.756303 -0.654222 0.000000 Y 0.654222 0.756303 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.28026 0.04631 0.03974 Rotational constants (GHZ): 5.83964 0.96488 0.82806 Zero-point vibrational energy 147075.9 (Joules/Mol) 35.15199 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.56 170.42 198.19 225.86 376.47 (Kelvin) 558.56 800.65 931.94 954.45 1073.70 1180.61 1306.22 1346.58 1351.45 1483.04 1712.48 1841.19 1918.17 1945.65 2262.17 2272.11 2394.22 4508.05 4514.60 Zero-point correction= 0.056018 (Hartree/Particle) Thermal correction to Energy= 0.063357 Thermal correction to Enthalpy= 0.064301 Thermal correction to Gibbs Free Energy= 0.023279 Sum of electronic and zero-point Energies= -454.632818 Sum of electronic and thermal Energies= -454.625479 Sum of electronic and thermal Enthalpies= -454.624535 Sum of electronic and thermal Free Energies= -454.665558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.757 23.765 86.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.108 Rotational 0.889 2.981 27.246 Vibrational 37.980 17.803 18.985 Vibration 1 0.594 1.982 5.477 Vibration 2 0.609 1.934 3.126 Vibration 3 0.614 1.916 2.835 Vibration 4 0.621 1.895 2.586 Vibration 5 0.669 1.743 1.651 Vibration 6 0.756 1.495 1.007 Vibration 7 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.196111D-10 -10.707497 -24.654924 Total V=0 0.114576D+16 15.059095 34.674847 Vib (Bot) 0.204052D-23 -23.690260 -54.548840 Vib (Bot) 1 0.577503D+01 0.761555 1.753544 Vib (Bot) 2 0.172596D+01 0.237030 0.545781 Vib (Bot) 3 0.147701D+01 0.169382 0.390017 Vib (Bot) 4 0.128899D+01 0.110251 0.253862 Vib (Bot) 5 0.741704D+00 -0.129769 -0.298805 Vib (Bot) 6 0.463037D+00 -0.334384 -0.769948 Vib (Bot) 7 0.280251D+00 -0.552452 -1.272068 Vib (V=0) 0.119215D+03 2.076332 4.780931 Vib (V=0) 1 0.629664D+01 0.799109 1.840016 Vib (V=0) 2 0.229692D+01 0.361146 0.831569 Vib (V=0) 3 0.205934D+01 0.313728 0.722386 Vib (V=0) 4 0.188257D+01 0.274752 0.632639 Vib (V=0) 5 0.139450D+01 0.144418 0.332534 Vib (V=0) 6 0.118147D+01 0.072423 0.166761 Vib (V=0) 7 0.107318D+01 0.030675 0.070631 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478392D+08 7.679784 17.683357 Rotational 0.200899D+06 5.302978 12.210559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148343 -0.000000000 -0.000163255 2 6 0.000148343 0.000000000 0.000163255 3 6 -0.000111872 -0.000000000 -0.000145199 4 8 -0.000010083 -0.000000000 0.000058448 5 8 0.000019589 0.000000000 0.000017656 6 1 0.000018454 0.000000000 -0.000021045 7 6 0.000111872 0.000000000 0.000145199 8 8 0.000010083 0.000000000 -0.000058448 9 8 -0.000019589 -0.000000000 -0.000017656 10 1 -0.000018454 -0.000000000 0.000021045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163255 RMS 0.000076268 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123544 RMS 0.000042604 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 --- 0.00174 0.00220 0.02123 0.02384 0.03356 Eigenvalues --- 0.09233 0.10648 0.12013 0.12582 0.16656 Eigenvalues --- 0.16777 0.19402 0.19582 0.23264 0.24121 Eigenvalues --- 0.33155 0.34237 0.35028 0.35455 0.50167 Eigenvalues --- 0.50645 0.58041 0.69237 0.70109 Angle between quadratic step and forces= 16.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020213 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52458 0.00008 0.00000 0.00018 0.00018 2.52476 R2 2.89155 -0.00012 0.00000 -0.00068 -0.00068 2.89087 R3 2.05374 -0.00003 0.00000 -0.00007 -0.00007 2.05367 R4 2.89155 -0.00012 0.00000 -0.00068 -0.00068 2.89087 R5 2.05374 -0.00003 0.00000 -0.00007 -0.00007 2.05367 R6 2.38051 -0.00004 0.00000 -0.00002 -0.00002 2.38049 R7 2.39618 0.00001 0.00000 0.00011 0.00011 2.39629 R8 2.38051 -0.00004 0.00000 -0.00002 -0.00002 2.38049 R9 2.39618 0.00001 0.00000 0.00011 0.00011 2.39629 A1 2.20269 0.00005 0.00000 0.00026 0.00026 2.20296 A2 2.06567 -0.00003 0.00000 -0.00023 -0.00023 2.06544 A3 2.01482 -0.00001 0.00000 -0.00004 -0.00004 2.01479 A4 2.20269 0.00005 0.00000 0.00026 0.00026 2.20296 A5 2.06567 -0.00003 0.00000 -0.00023 -0.00023 2.06544 A6 2.01482 -0.00001 0.00000 -0.00004 -0.00004 2.01479 A7 2.07076 0.00006 0.00000 0.00028 0.00028 2.07104 A8 2.00229 -0.00000 0.00000 -0.00002 -0.00002 2.00227 A9 2.21013 -0.00006 0.00000 -0.00026 -0.00026 2.20987 A10 2.07076 0.00006 0.00000 0.00028 0.00028 2.07104 A11 2.00229 -0.00000 0.00000 -0.00002 -0.00002 2.00227 A12 2.21013 -0.00006 0.00000 -0.00026 -0.00026 2.20987 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.445219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5301 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2597 -DE/DX = 0.0 ! ! R7 R(3,5) 1.268 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2597 -DE/DX = 0.0 ! ! R9 R(7,9) 1.268 -DE/DX = 0.0 ! ! A1 A(2,1,7) 126.205 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.3541 -DE/DX = 0.0 ! ! A3 A(7,1,10) 115.4409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.205 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3541 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.4409 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6459 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 114.7228 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.6313 -DE/DX = -0.0001 ! ! A10 A(1,7,8) 118.6459 -DE/DX = 0.0001 ! ! A11 A(1,7,9) 114.7228 -DE/DX = 0.0 ! ! A12 A(8,7,9) 126.6313 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 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 0.852878D+02 0.126384D+02 0.140621D+02 aniso 0.574374D+02 0.851134D+01 0.947015D+01 xx 0.913965D+02 0.135436D+02 0.150692D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.520456D+02 0.771237D+01 0.858117D+01 zx 0.126646D+02 0.187670D+01 0.208811D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.112421D+03 0.166591D+02 0.185358D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H2O4(2-)\BESSELMAN\25 -May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H2O4(-2) fumarate\\-2,1\C,-0.0266956339,0.,-0.0210 419527\C,0.0266956339,0.,1.3138421957\C,1.2965137112,0.,2.1675943909\O ,2.4145067053,0.,1.5871040262\O,1.0939624247,0.,3.4193167537\H,-0.9083 206942,0.,1.8677897899\C,-1.2965137112,0.,-0.8747941479\O,-2.414506705 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"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 6 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 2.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:20:43 2024.