Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146464/Gau-2722871.inp" -scrdir="/scratch/webmo-1704971/146464/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2722872. 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 4-Aug-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; --------------------------- C4H3O4(-1) hydrogen maleate --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.33998 B2 1.51612 B3 1.23661 B4 1.28342 B5 1.30576 B6 1.08641 B7 1.50407 B8 1.30394 B9 1.2282 B10 1.08598 A1 131.09545 A2 115.97282 A3 118.17406 A4 112.34845 A5 117.27365 A6 131.06236 A7 118.70756 A8 117.78683 A9 117.86089 D1 180. D2 0. D3 0. D4 180. D5 0. D6 0. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 estimate D2E/DX2 ! ! R2 R(1,8) 1.5041 estimate D2E/DX2 ! ! R3 R(1,11) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.5161 estimate D2E/DX2 ! ! R5 R(2,7) 1.0864 estimate D2E/DX2 ! ! R6 R(3,4) 1.2366 estimate D2E/DX2 ! ! R7 R(3,5) 1.2834 estimate D2E/DX2 ! ! R8 R(6,9) 1.1143 estimate D2E/DX2 ! ! R9 R(8,9) 1.3039 estimate D2E/DX2 ! ! R10 R(8,10) 1.2282 estimate D2E/DX2 ! ! A1 A(2,1,8) 131.0624 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.8609 estimate D2E/DX2 ! ! A3 A(8,1,11) 111.0768 estimate D2E/DX2 ! ! A4 A(1,2,3) 131.0955 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.2737 estimate D2E/DX2 ! ! A6 A(3,2,7) 111.6309 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.9728 estimate D2E/DX2 ! ! A8 A(2,3,5) 118.1741 estimate D2E/DX2 ! ! A9 A(4,3,5) 125.8531 estimate D2E/DX2 ! ! A10 A(1,8,9) 118.7076 estimate D2E/DX2 ! ! A11 A(1,8,10) 117.7868 estimate D2E/DX2 ! ! A12 A(9,8,10) 123.5056 estimate D2E/DX2 ! ! A13 A(6,9,8) 111.3717 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,8,9) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,8,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D13 D(1,8,9,6) 0.0 estimate D2E/DX2 ! ! D14 D(10,8,9,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 47 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 1.339983 3 6 0 1.142572 0.000000 2.336553 4 8 0 0.819959 0.000000 3.530336 5 8 0 2.342896 0.000000 1.882258 6 1 0 2.379764 0.000000 0.577021 7 1 0 -0.965636 0.000000 1.837823 8 6 0 1.134064 0.000000 -0.987996 9 8 0 2.357563 0.000000 -0.537107 10 8 0 0.852027 0.000000 -2.183376 11 1 0 -0.960099 0.000000 -0.507507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339983 0.000000 3 C 2.600952 1.516121 0.000000 4 O 3.624307 2.338798 1.236607 0.000000 5 O 3.005338 2.404833 1.283418 2.243991 0.000000 6 H 2.448720 2.499078 2.150953 3.339919 1.305758 7 H 2.076065 1.086415 2.166396 2.460274 3.308830 8 C 1.504074 2.589515 3.324560 4.529237 3.114424 9 O 2.417971 3.013564 3.119955 4.348369 2.419409 10 O 2.343732 3.624915 4.529257 5.713802 4.330366 11 H 1.085981 2.082069 3.536935 4.412798 4.076856 6 7 8 9 10 6 H 0.000000 7 H 3.575098 0.000000 8 C 2.000261 3.520510 0.000000 9 O 1.114349 4.084598 1.303936 0.000000 10 O 3.154959 4.412929 1.228201 2.230883 0.000000 11 H 3.511536 2.345337 2.148578 3.317794 2.468266 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749780 -1.051183 -0.000000 2 6 0 -0.586604 -1.149332 -0.000000 3 6 0 -1.664186 -0.082824 -0.000000 4 8 0 -2.831132 -0.492011 -0.000000 5 8 0 -1.299031 1.147551 0.000000 6 1 0 0.000000 1.279924 0.000000 7 1 0 -1.012377 -2.148839 -0.000000 8 6 0 1.652056 0.152202 0.000000 9 8 0 1.112761 1.339388 0.000000 10 8 0 2.864883 -0.041520 -0.000000 11 1 0 1.326248 -1.971530 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5264108 1.3032626 1.0545694 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7686969531 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379948639 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97816 -18.95152 -18.94857 -18.93429 -10.14991 Alpha occ. eigenvalues -- -10.13297 -10.05858 -10.05764 -0.93382 -0.90522 Alpha occ. eigenvalues -- -0.84997 -0.81824 -0.65931 -0.51581 -0.44916 Alpha occ. eigenvalues -- -0.40724 -0.35152 -0.34366 -0.29711 -0.29197 Alpha occ. eigenvalues -- -0.27632 -0.27122 -0.26791 -0.21835 -0.16234 Alpha occ. eigenvalues -- -0.14877 -0.13071 -0.13031 -0.12114 -0.10968 Alpha virt. eigenvalues -- 0.07186 0.11962 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18732 0.18784 0.20089 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25195 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28218 0.28727 0.32163 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34426 0.36426 0.37893 Alpha virt. eigenvalues -- 0.38495 0.40056 0.40262 0.40751 0.41044 Alpha virt. eigenvalues -- 0.41579 0.43432 0.44123 0.44813 0.45311 Alpha virt. eigenvalues -- 0.45730 0.48410 0.48699 0.49719 0.53528 Alpha virt. eigenvalues -- 0.54951 0.57180 0.58584 0.61784 0.63369 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69050 0.71363 0.71745 Alpha virt. eigenvalues -- 0.71942 0.76576 0.77047 0.77811 0.80385 Alpha virt. eigenvalues -- 0.80619 0.83120 0.84862 0.88027 0.88505 Alpha virt. eigenvalues -- 0.90681 0.90845 0.91370 0.95253 0.97499 Alpha virt. eigenvalues -- 0.99335 0.99943 1.05127 1.08343 1.12662 Alpha virt. eigenvalues -- 1.15410 1.17933 1.19646 1.21255 1.21487 Alpha virt. eigenvalues -- 1.23868 1.24624 1.26687 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29238 1.33007 1.35063 1.36124 1.36810 Alpha virt. eigenvalues -- 1.37385 1.41833 1.45608 1.46248 1.47617 Alpha virt. eigenvalues -- 1.51273 1.54370 1.61272 1.63960 1.68317 Alpha virt. eigenvalues -- 1.71348 1.74284 1.76101 1.76676 1.78315 Alpha virt. eigenvalues -- 1.82981 1.83302 1.85673 1.86449 1.93096 Alpha virt. eigenvalues -- 1.93282 1.96359 2.03497 2.06562 2.07313 Alpha virt. eigenvalues -- 2.08239 2.22549 2.27490 2.27829 2.33588 Alpha virt. eigenvalues -- 2.38358 2.45341 2.47397 2.51938 2.60721 Alpha virt. eigenvalues -- 2.62676 2.66908 2.73886 2.76479 2.79984 Alpha virt. eigenvalues -- 2.84338 2.85562 2.90248 2.92100 2.93673 Alpha virt. eigenvalues -- 2.99328 3.00003 3.01056 3.07325 3.14223 Alpha virt. eigenvalues -- 3.22982 3.28229 3.33370 3.34825 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47426 3.49676 3.51683 3.54275 Alpha virt. eigenvalues -- 3.56096 3.58273 3.60950 3.65849 3.67036 Alpha virt. eigenvalues -- 3.67981 3.76577 3.81638 3.82397 3.83044 Alpha virt. eigenvalues -- 3.90850 3.92823 3.96641 4.05759 4.06475 Alpha virt. eigenvalues -- 4.10131 4.42477 4.52114 4.95098 5.13354 Alpha virt. eigenvalues -- 5.19152 5.19785 5.22924 5.32499 5.41539 Alpha virt. eigenvalues -- 5.42945 5.74886 5.91743 6.09061 6.24995 Alpha virt. eigenvalues -- 6.44712 6.91756 6.94062 6.97636 7.01605 Alpha virt. eigenvalues -- 7.02881 7.05211 7.16265 7.19610 7.20714 Alpha virt. eigenvalues -- 7.23013 7.24567 7.25712 7.30873 7.34829 Alpha virt. eigenvalues -- 7.38811 7.41376 7.44927 7.57125 7.59918 Alpha virt. eigenvalues -- 7.70050 23.92941 24.18623 24.25861 24.32231 Alpha virt. eigenvalues -- 50.11136 50.13117 50.20119 50.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.522337 -3.881416 -0.543485 0.112995 -0.144241 -0.006615 2 C -3.881416 9.367129 0.769851 -0.165769 0.087597 0.004096 3 C -0.543485 0.769851 4.635678 0.379044 0.331670 -0.000512 4 O 0.112995 -0.165769 0.379044 8.321242 -0.066990 -0.000580 5 O -0.144241 0.087597 0.331670 -0.066990 8.447635 0.105872 6 H -0.006615 0.004096 -0.000512 -0.000580 0.105872 0.201848 7 H -0.097854 0.398536 -0.000978 0.001653 0.010426 -0.000018 8 C 0.720192 -0.427376 -0.012088 0.001756 -0.009332 0.001827 9 O 0.085081 -0.104251 -0.019525 0.000529 -0.042024 0.146724 10 O -0.143955 0.080027 0.001577 0.000138 -0.000033 -0.001701 11 H 0.396464 -0.070030 0.005845 -0.001399 -0.000808 -0.000364 7 8 9 10 11 1 C -0.097854 0.720192 0.085081 -0.143955 0.396464 2 C 0.398536 -0.427376 -0.104251 0.080027 -0.070030 3 C -0.000978 -0.012088 -0.019525 0.001577 0.005845 4 O 0.001653 0.001756 0.000529 0.000138 -0.001399 5 O 0.010426 -0.009332 -0.042024 -0.000033 -0.000808 6 H -0.000018 0.001827 0.146724 -0.001701 -0.000364 7 H 0.622676 0.008430 -0.001052 -0.001228 -0.016623 8 C 0.008430 4.624128 0.283091 0.385589 -0.021019 9 O -0.001052 0.283091 8.354997 -0.057735 0.009559 10 O -0.001228 0.385589 -0.057735 8.295498 0.003489 11 H -0.016623 -0.021019 0.009559 0.003489 0.620723 Mulliken charges: 1 1 C -0.019503 2 C -0.058392 3 C 0.452924 4 O -0.582618 5 O -0.719773 6 H 0.549422 7 H 0.076033 8 C 0.444803 9 O -0.655394 10 O -0.561665 11 H 0.074163 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054660 2 C 0.017640 3 C 0.452924 4 O -0.582618 5 O -0.719773 8 C 0.444803 9 O -0.105971 10 O -0.561665 Electronic spatial extent (au): = 1019.6461 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0012 Y= -2.7643 Z= -0.0000 Tot= 2.9401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6597 YY= -53.1166 ZZ= -47.5251 XY= -2.4025 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5592 YY= 9.9839 ZZ= 15.5754 XY= -2.4025 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1800 YYY= -4.0305 ZZZ= -0.0000 XYY= 2.2257 XXY= 3.9398 XXZ= -0.0000 XZZ= 0.2514 YZZ= 3.8180 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.4374 YYYY= -298.6950 ZZZZ= -50.0702 XXXY= -51.0793 XXXZ= 0.0000 YYYX= -30.0894 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -234.0639 XXZZ= -167.5613 YYZZ= -61.2676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2507 N-N= 3.467686969531D+02 E-N=-1.774997847843D+03 KE= 4.538400309762D+02 Symmetry A' KE= 4.354813619862D+02 Symmetry A" KE= 1.835866899003D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005894 -0.000000000 0.000036847 2 6 -0.000026154 0.000000000 -0.000041064 3 6 -0.000001425 0.000000000 -0.000003798 4 8 0.000001334 -0.000000000 0.000008989 5 8 -0.000010686 -0.000000000 0.000016483 6 1 0.000022186 0.000000000 -0.000016214 7 1 0.000000634 -0.000000000 0.000000190 8 6 0.000056908 -0.000000000 0.000139162 9 8 -0.000008791 0.000000000 -0.000029276 10 8 -0.000035978 0.000000000 -0.000101261 11 1 0.000007866 0.000000000 -0.000010058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139162 RMS 0.000034926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122875 RMS 0.000039704 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00553 0.00553 0.00712 0.01523 0.01770 Eigenvalues --- 0.01856 0.02883 0.02963 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30743 0.31954 0.32144 Eigenvalues --- 0.35230 0.35281 0.57209 0.66112 0.72017 Eigenvalues --- 0.88388 0.91840 RFO step: Lambda=-2.13106448D-07 EMin= 5.52700247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091972 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.98D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 -0.00002 0.00000 -0.00003 -0.00003 2.53217 R2 2.84229 0.00003 0.00000 0.00009 0.00009 2.84238 R3 2.05221 -0.00000 0.00000 -0.00001 -0.00001 2.05220 R4 2.86505 0.00001 0.00000 0.00003 0.00003 2.86508 R5 2.05303 -0.00000 0.00000 -0.00000 -0.00000 2.05302 R6 2.33685 0.00001 0.00000 0.00001 0.00001 2.33686 R7 2.42531 -0.00001 0.00000 -0.00002 -0.00002 2.42529 R8 2.10581 -0.00002 0.00000 -0.00005 -0.00005 2.10576 R9 2.46408 -0.00000 0.00000 -0.00001 -0.00001 2.46408 R10 2.32096 0.00011 0.00000 0.00012 0.00012 2.32108 A1 2.28747 0.00010 0.00000 0.00047 0.00047 2.28794 A2 2.05706 -0.00004 0.00000 -0.00016 -0.00016 2.05690 A3 1.93866 -0.00006 0.00000 -0.00030 -0.00030 1.93835 A4 2.28805 0.00004 0.00000 0.00020 0.00020 2.28825 A5 2.04681 -0.00002 0.00000 -0.00009 -0.00009 2.04672 A6 1.94833 -0.00002 0.00000 -0.00012 -0.00012 1.94821 A7 2.02411 -0.00000 0.00000 -0.00000 -0.00000 2.02411 A8 2.06253 0.00001 0.00000 0.00005 0.00005 2.06258 A9 2.19655 -0.00001 0.00000 -0.00005 -0.00005 2.19650 A10 2.07184 0.00012 0.00000 0.00049 0.00049 2.07233 A11 2.05577 -0.00008 0.00000 -0.00031 -0.00031 2.05546 A12 2.15558 -0.00005 0.00000 -0.00018 -0.00018 2.15540 A13 1.94380 0.00005 0.00000 0.00030 0.00030 1.94410 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002887 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.065532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000229 0.000000 0.000175 2 6 0 -0.000007 -0.000000 1.340141 3 6 0 1.142196 -0.000000 2.337155 4 8 0 0.819128 -0.000000 3.530820 5 8 0 2.342707 -0.000000 1.883385 6 1 0 2.381292 0.000000 0.575821 7 1 0 -0.965775 -0.000000 1.837724 8 6 0 1.134041 0.000000 -0.988183 9 8 0 2.357889 0.000000 -0.538254 10 8 0 0.851271 0.000000 -2.183454 11 1 0 -0.959861 0.000000 -0.507343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339966 0.000000 3 C 2.601070 1.516135 0.000000 4 O 3.624368 2.338815 1.236612 0.000000 5 O 3.005608 2.404875 1.283407 2.243956 0.000000 6 H 2.449659 2.500954 2.153522 3.342510 1.308133 7 H 2.075993 1.086414 2.166327 2.460172 3.308797 8 C 1.504122 2.589819 3.325349 4.529963 3.115570 9 O 2.418360 3.014638 3.121840 4.350304 2.421686 10 O 2.343610 3.624968 4.529960 5.714364 4.331692 11 H 1.085977 2.081950 3.536922 4.412659 4.077074 6 7 8 9 10 6 H 0.000000 7 H 3.577045 0.000000 8 C 2.000436 3.520651 0.000000 9 O 1.114321 4.085586 1.303932 0.000000 10 O 3.155085 4.412655 1.228263 2.230825 0.000000 11 H 3.512342 2.345075 2.148403 3.317894 2.467700 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750651 -1.050083 -0.000000 2 6 0 -0.585608 -1.149696 -0.000000 3 6 0 -1.664587 -0.084581 -0.000000 4 8 0 -2.831004 -0.495287 -0.000000 5 8 0 -1.301101 1.146277 0.000000 6 1 0 -0.000000 1.281731 0.000000 7 1 0 -1.010195 -2.149706 -0.000000 8 6 0 1.652199 0.153908 0.000000 9 8 0 1.112743 1.341017 0.000000 10 8 0 2.865149 -0.039437 -0.000000 11 1 0 1.327976 -1.969888 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5253636 1.3026895 1.0541560 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7211197511 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146464/Gau-2722872.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000474 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -455.379947807 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000022296 0.000000000 0.000014161 2 6 -0.000009453 -0.000000000 -0.000008415 3 6 0.000120557 0.000000000 -0.000091843 4 8 -0.000036713 -0.000000000 0.000035655 5 8 0.000030106 0.000000000 -0.000309098 6 1 -0.000203652 -0.000000000 -0.000143270 7 1 -0.000010153 -0.000000000 -0.000006843 8 6 -0.000142698 -0.000000000 0.000061320 9 8 0.000169984 0.000000000 0.000456373 10 8 0.000047196 0.000000000 0.000007780 11 1 0.000012530 0.000000000 -0.000015820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456373 RMS 0.000116649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234049 RMS 0.000397428 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= 8.31D-07 DEPred=-1.07D-07 R=-7.80D+00 Trust test=-7.80D+00 RLast= 9.45D-04 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00553 0.00553 0.00712 0.01523 0.01770 Eigenvalues --- 0.01856 0.02883 0.02963 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30743 0.31954 0.32144 Eigenvalues --- 0.35230 0.35281 0.57209 0.66112 0.72017 Eigenvalues --- 0.88388 0.91840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.54456738D-05. DidBck=T Rises=T En-DIIS coefs: 0.31081 0.68919 Iteration 1 RMS(Cart)= 0.00350927 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.56D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53217 -0.00038 0.00002 -0.00023 -0.00021 2.53196 R2 2.84238 -0.00035 -0.00006 -0.00028 -0.00034 2.84204 R3 2.05220 -0.00000 0.00000 -0.00001 -0.00000 2.05220 R4 2.86508 -0.00015 -0.00002 -0.00013 -0.00015 2.86493 R5 2.05302 0.00001 0.00000 0.00000 0.00001 2.05303 R6 2.33686 0.00004 -0.00001 0.00002 0.00002 2.33687 R7 2.42529 0.00014 0.00001 0.00005 0.00006 2.42535 R8 2.10576 -0.00015 0.00004 -0.00018 -0.00014 2.10562 R9 2.46408 0.00007 0.00001 0.00003 0.00004 2.46411 R10 2.32108 -0.00002 -0.00008 0.00007 -0.00001 2.32107 A1 2.28794 -0.00123 -0.00032 -0.00142 -0.00174 2.28619 A2 2.05690 0.00064 0.00011 0.00080 0.00091 2.05781 A3 1.93835 0.00060 0.00021 0.00063 0.00084 1.93919 A4 2.28825 -0.00108 -0.00014 -0.00139 -0.00153 2.28672 A5 2.04672 0.00053 0.00006 0.00069 0.00075 2.04747 A6 1.94821 0.00055 0.00008 0.00070 0.00078 1.94900 A7 2.02411 0.00019 0.00000 0.00023 0.00023 2.02434 A8 2.06258 -0.00043 -0.00004 -0.00050 -0.00054 2.06204 A9 2.19650 0.00024 0.00004 0.00027 0.00030 2.19680 A10 2.07233 -0.00081 -0.00034 -0.00067 -0.00101 2.07132 A11 2.05546 0.00046 0.00021 0.00035 0.00057 2.05602 A12 2.15540 0.00036 0.00013 0.00032 0.00044 2.15584 A13 1.94410 -0.00042 -0.00020 -0.00062 -0.00082 1.94328 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.010275 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-6.679848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000790 -0.000000 -0.000171 2 6 0 -0.000636 -0.000000 1.339686 3 6 0 1.143323 -0.000000 2.334563 4 8 0 0.822708 -0.000000 3.528897 5 8 0 2.342788 0.000000 1.877948 6 1 0 2.376817 0.000000 0.580253 7 1 0 -0.965887 -0.000000 1.838273 8 6 0 1.134319 0.000000 -0.986765 9 8 0 2.357073 0.000000 -0.533817 10 8 0 0.853962 0.000000 -2.182600 11 1 0 -0.960566 -0.000000 -0.508280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339857 0.000000 3 C 2.599995 1.516054 0.000000 4 O 3.623875 2.338918 1.236620 0.000000 5 O 3.003280 2.404446 1.283439 2.244165 0.000000 6 H 2.447429 2.495800 2.144554 3.333130 1.298141 7 H 2.076365 1.086416 2.166811 2.461154 3.308913 8 C 1.503942 2.588532 3.321340 4.526401 3.109176 9 O 2.417498 3.011445 3.114609 4.342801 2.411807 10 O 2.343842 3.624477 4.526421 5.711582 4.324887 11 H 1.085976 2.082413 3.536679 4.413486 4.075074 6 7 8 9 10 6 H 0.000000 7 H 3.571595 0.000000 8 C 1.999836 3.520186 0.000000 9 O 1.114245 4.082754 1.303951 0.000000 10 O 3.154749 4.413533 1.228260 2.231105 0.000000 11 H 3.510417 2.346559 2.148835 3.317737 2.468979 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747033 -1.054351 0.000000 2 6 0 -0.589483 -1.148904 0.000000 3 6 0 -1.662732 -0.078130 0.000000 4 8 0 -2.831416 -0.482364 0.000000 5 8 0 -1.292043 1.150611 -0.000000 6 1 0 -0.000000 1.276282 -0.000000 7 1 0 -1.018595 -2.146984 0.000000 8 6 0 1.650924 0.147657 -0.000000 9 8 0 1.112679 1.335335 -0.000000 10 8 0 2.863585 -0.047472 0.000000 11 1 0 1.321713 -1.975810 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5283688 1.3053661 1.0560177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.9234826251 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.24D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146464/Gau-2722872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001817 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -455.379937862 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000042128 0.000000000 -0.000026389 2 6 -0.000010356 -0.000000000 0.000032306 3 6 -0.000401697 -0.000000000 0.000209682 4 8 0.000139941 0.000000000 -0.000122901 5 8 0.000023401 -0.000000000 0.001284557 6 1 0.000401862 -0.000000000 0.000387262 7 1 0.000028905 -0.000000000 0.000015527 8 6 0.000615669 0.000000000 0.000037713 9 8 -0.000541644 0.000000000 -0.001655264 10 8 -0.000201154 0.000000000 -0.000177231 11 1 -0.000012799 -0.000000000 0.000014736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655264 RMS 0.000415343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367507 RMS 0.001408938 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 1 DE= 1.08D-05 DEPred=-6.68D-06 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.51D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00553 0.00712 0.01523 0.01770 Eigenvalues --- 0.01856 0.02883 0.02963 0.15922 0.16000 Eigenvalues --- 0.16022 0.21945 0.24207 0.24956 0.25000 Eigenvalues --- 0.25000 0.30667 0.31769 0.32051 0.35230 Eigenvalues --- 0.35281 0.56002 0.65851 0.71887 0.88354 Eigenvalues --- 0.90900 3.44195 RFO step: Lambda=-2.14719495D-05 EMin= 5.52700247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00273207 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.21D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53196 0.00142 0.00000 0.00016 0.00016 2.53212 R2 2.84204 0.00113 0.00000 0.00027 0.00027 2.84231 R3 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R4 2.86493 0.00072 0.00000 0.00011 0.00011 2.86503 R5 2.05303 -0.00002 0.00000 -0.00000 -0.00000 2.05303 R6 2.33687 -0.00016 0.00000 -0.00001 -0.00001 2.33686 R7 2.42535 -0.00043 0.00000 -0.00005 -0.00005 2.42530 R8 2.10562 0.00039 0.00000 0.00012 0.00012 2.10573 R9 2.46411 -0.00057 0.00000 -0.00002 -0.00002 2.46409 R10 2.32107 0.00022 0.00000 0.00000 0.00000 2.32108 A1 2.28619 0.00437 0.00000 0.00135 0.00135 2.28755 A2 2.05781 -0.00220 0.00000 -0.00071 -0.00071 2.05710 A3 1.93919 -0.00216 0.00000 -0.00065 -0.00065 1.93854 A4 2.28672 0.00404 0.00000 0.00117 0.00117 2.28789 A5 2.04747 -0.00199 0.00000 -0.00057 -0.00057 2.04690 A6 1.94900 -0.00205 0.00000 -0.00060 -0.00060 1.94840 A7 2.02434 -0.00081 0.00000 -0.00017 -0.00017 2.02417 A8 2.06204 0.00187 0.00000 0.00039 0.00039 2.06243 A9 2.19680 -0.00106 0.00000 -0.00022 -0.00022 2.19658 A10 2.07132 0.00255 0.00000 0.00082 0.00082 2.07214 A11 2.05602 -0.00146 0.00000 -0.00046 -0.00046 2.05557 A12 2.15584 -0.00109 0.00000 -0.00036 -0.00036 2.15548 A13 1.94328 0.00083 0.00000 0.00072 0.00072 1.94400 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.007874 0.001800 NO RMS Displacement 0.002733 0.001200 NO Predicted change in Energy=-4.055227D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000012 0.000000 0.000108 2 6 0 -0.000177 -0.000000 1.340047 3 6 0 1.142425 -0.000000 2.336568 4 8 0 0.819932 -0.000000 3.530390 5 8 0 2.342684 -0.000000 1.882115 6 1 0 2.380424 0.000000 0.576809 7 1 0 -0.965829 -0.000000 1.837855 8 6 0 1.134104 0.000000 -0.987846 9 8 0 2.357722 0.000000 -0.537266 10 8 0 0.851866 0.000000 -2.183241 11 1 0 -0.960028 0.000000 -0.507550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339939 0.000000 3 C 2.600809 1.516111 0.000000 4 O 3.624252 2.338842 1.236614 0.000000 5 O 3.005025 2.404752 1.283413 2.244011 0.000000 6 H 2.449298 2.499959 2.151602 3.340475 1.305851 7 H 2.076082 1.086414 2.166437 2.460411 3.308809 8 C 1.504086 2.589533 3.324425 4.529146 3.114056 9 O 2.418198 3.013966 3.120235 4.348635 2.419428 10 O 2.343654 3.624851 4.529139 5.713721 4.330087 11 H 1.085977 2.082049 3.536851 4.412847 4.076567 6 7 8 9 10 6 H 0.000000 7 H 3.575981 0.000000 8 C 2.000365 3.520555 0.000000 9 O 1.114307 4.084996 1.303941 0.000000 10 O 3.155054 4.412848 1.228262 2.230882 0.000000 11 H 3.512044 2.345412 2.148505 3.317883 2.467975 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749826 -1.051047 0.000000 2 6 0 -0.586488 -1.149538 0.000000 3 6 0 -1.664168 -0.083143 0.000000 4 8 0 -2.831106 -0.492370 0.000000 5 8 0 -1.299017 1.147229 -0.000000 6 1 0 -0.000000 1.280652 -0.000000 7 1 0 -1.012092 -2.149116 0.000000 8 6 0 1.651894 0.152509 -0.000000 9 8 0 1.112738 1.339764 -0.000000 10 8 0 2.864777 -0.041248 0.000000 11 1 0 1.326563 -1.971221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5260012 1.3033042 1.0545817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7669048017 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146464/Gau-2722872.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001408 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -455.379948630 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000010676 -0.000000000 0.000005149 2 6 -0.000010073 0.000000000 0.000002577 3 6 0.000001771 0.000000000 -0.000033656 4 8 0.000006141 -0.000000000 -0.000001455 5 8 0.000043897 -0.000000000 0.000058965 6 1 -0.000096679 0.000000000 -0.000021643 7 1 -0.000002051 0.000000000 -0.000002268 8 6 0.000032495 -0.000000000 0.000060359 9 8 0.000015098 -0.000000000 -0.000023004 10 8 -0.000009030 0.000000000 -0.000035094 11 1 0.000007752 -0.000000000 -0.000009928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096679 RMS 0.000026731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202693 RMS 0.000051583 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 1 DE= 8.05D-09 DEPred=-4.06D-08 R=-1.98D-01 Trust test=-1.98D-01 RLast= 5.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00553 0.00712 0.01523 0.01770 Eigenvalues --- 0.01856 0.02883 0.02963 0.15922 0.16000 Eigenvalues --- 0.16022 0.21945 0.24207 0.24956 0.25000 Eigenvalues --- 0.25000 0.30667 0.31769 0.32051 0.35230 Eigenvalues --- 0.35281 0.56002 0.65851 0.71887 0.88354 Eigenvalues --- 0.90900 3.44195 RFO step: Lambda=-6.14779855D-08 EMin= 5.52700247D-03 Quartic linear search produced a step of -0.52018. Iteration 1 RMS(Cart)= 0.00030283 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53212 0.00002 0.00004 -0.00003 0.00001 2.53213 R2 2.84231 -0.00003 -0.00001 -0.00004 -0.00005 2.84226 R3 2.05220 -0.00000 0.00000 -0.00001 -0.00000 2.05220 R4 2.86503 0.00006 0.00001 0.00007 0.00008 2.86512 R5 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R6 2.33686 -0.00000 -0.00001 0.00001 -0.00000 2.33686 R7 2.42530 0.00002 0.00000 0.00001 0.00001 2.42531 R8 2.10573 -0.00002 0.00004 -0.00009 -0.00005 2.10568 R9 2.46409 -0.00009 -0.00001 -0.00006 -0.00007 2.46403 R10 2.32108 0.00004 -0.00006 0.00009 0.00003 2.32110 A1 2.28755 -0.00000 -0.00004 0.00003 -0.00001 2.28754 A2 2.05710 0.00001 -0.00002 0.00008 0.00006 2.05716 A3 1.93854 -0.00001 0.00006 -0.00011 -0.00005 1.93849 A4 2.28789 0.00006 0.00008 0.00001 0.00009 2.28798 A5 2.04690 -0.00003 -0.00005 -0.00000 -0.00005 2.04685 A6 1.94840 -0.00003 -0.00004 -0.00001 -0.00004 1.94835 A7 2.02417 -0.00004 -0.00003 -0.00004 -0.00007 2.02410 A8 2.06243 0.00011 0.00005 0.00013 0.00018 2.06261 A9 2.19658 -0.00006 -0.00002 -0.00010 -0.00011 2.19647 A10 2.07214 -0.00011 -0.00015 -0.00001 -0.00016 2.07197 A11 2.05557 0.00005 0.00010 -0.00004 0.00007 2.05563 A12 2.15548 0.00006 0.00005 0.00004 0.00010 2.15558 A13 1.94400 -0.00020 -0.00010 -0.00046 -0.00056 1.94344 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001570 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.529899D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2366 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2834 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1143 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3039 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.2283 -DE/DX = 0.0 ! ! A1 A(2,1,8) 131.0669 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.8629 -DE/DX = 0.0 ! ! A3 A(8,1,11) 111.0702 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.0863 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.2788 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.6349 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9766 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.1686 -DE/DX = 0.0001 ! ! A9 A(4,3,5) 125.8549 -DE/DX = -0.0001 ! ! A10 A(1,8,9) 118.7246 -DE/DX = -0.0001 ! ! A11 A(1,8,10) 117.7754 -DE/DX = 0.0001 ! ! A12 A(9,8,10) 123.5 -DE/DX = 0.0001 ! ! A13 A(6,9,8) 111.3829 -DE/DX = -0.0002 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,8,9) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 180.0 -DE/DX = 0.0 ! ! D13 D(1,8,9,6) 0.0 -DE/DX = 0.0 ! ! D14 D(10,8,9,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000012 0.000000 0.000108 2 6 0 -0.000177 0.000000 1.340047 3 6 0 1.142425 -0.000000 2.336568 4 8 0 0.819932 -0.000000 3.530390 5 8 0 2.342684 -0.000000 1.882115 6 1 0 2.380424 -0.000000 0.576809 7 1 0 -0.965829 0.000000 1.837855 8 6 0 1.134104 0.000000 -0.987846 9 8 0 2.357722 -0.000000 -0.537266 10 8 0 0.851866 0.000000 -2.183241 11 1 0 -0.960028 0.000000 -0.507550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339939 0.000000 3 C 2.600809 1.516111 0.000000 4 O 3.624252 2.338842 1.236614 0.000000 5 O 3.005025 2.404752 1.283413 2.244011 0.000000 6 H 2.449298 2.499959 2.151602 3.340475 1.305851 7 H 2.076082 1.086414 2.166437 2.460411 3.308809 8 C 1.504086 2.589533 3.324425 4.529146 3.114056 9 O 2.418198 3.013966 3.120235 4.348635 2.419428 10 O 2.343654 3.624851 4.529139 5.713721 4.330087 11 H 1.085977 2.082049 3.536851 4.412847 4.076567 6 7 8 9 10 6 H 0.000000 7 H 3.575981 0.000000 8 C 2.000365 3.520555 0.000000 9 O 1.114307 4.084996 1.303941 0.000000 10 O 3.155054 4.412848 1.228262 2.230882 0.000000 11 H 3.512044 2.345412 2.148505 3.317883 2.467975 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749826 -1.051047 -0.000000 2 6 0 -0.586488 -1.149538 -0.000000 3 6 0 -1.664168 -0.083143 0.000000 4 8 0 -2.831106 -0.492370 -0.000000 5 8 0 -1.299017 1.147229 0.000000 6 1 0 -0.000000 1.280652 0.000000 7 1 0 -1.012092 -2.149116 -0.000000 8 6 0 1.651894 0.152509 -0.000000 9 8 0 1.112738 1.339764 0.000000 10 8 0 2.864777 -0.041248 -0.000000 11 1 0 1.326563 -1.971221 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5260012 1.3033042 1.0545817 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97819 -18.95152 -18.94855 -18.93428 -10.14993 Alpha occ. eigenvalues -- -10.13296 -10.05857 -10.05763 -0.93381 -0.90520 Alpha occ. eigenvalues -- -0.84995 -0.81823 -0.65931 -0.51581 -0.44919 Alpha occ. eigenvalues -- -0.40723 -0.35154 -0.34366 -0.29710 -0.29196 Alpha occ. eigenvalues -- -0.27631 -0.27121 -0.26791 -0.21833 -0.16235 Alpha occ. eigenvalues -- -0.14876 -0.13070 -0.13030 -0.12113 -0.10967 Alpha virt. eigenvalues -- 0.07186 0.11963 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18731 0.18784 0.20090 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25196 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28219 0.28727 0.32160 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34425 0.36426 0.37891 Alpha virt. eigenvalues -- 0.38498 0.40056 0.40262 0.40752 0.41044 Alpha virt. eigenvalues -- 0.41580 0.43432 0.44123 0.44815 0.45314 Alpha virt. eigenvalues -- 0.45731 0.48412 0.48700 0.49708 0.53526 Alpha virt. eigenvalues -- 0.54950 0.57180 0.58589 0.61784 0.63368 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69048 0.71360 0.71745 Alpha virt. eigenvalues -- 0.71945 0.76577 0.77048 0.77811 0.80386 Alpha virt. eigenvalues -- 0.80622 0.83121 0.84862 0.88026 0.88504 Alpha virt. eigenvalues -- 0.90682 0.90840 0.91371 0.95254 0.97497 Alpha virt. eigenvalues -- 0.99336 0.99945 1.05131 1.08344 1.12660 Alpha virt. eigenvalues -- 1.15410 1.17938 1.19648 1.21253 1.21489 Alpha virt. eigenvalues -- 1.23869 1.24623 1.26686 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29239 1.33009 1.35063 1.36124 1.36814 Alpha virt. eigenvalues -- 1.37391 1.41840 1.45611 1.46248 1.47619 Alpha virt. eigenvalues -- 1.51275 1.54368 1.61263 1.63961 1.68317 Alpha virt. eigenvalues -- 1.71338 1.74282 1.76099 1.76675 1.78315 Alpha virt. eigenvalues -- 1.82980 1.83304 1.85669 1.86446 1.93094 Alpha virt. eigenvalues -- 1.93280 1.96362 2.03498 2.06550 2.07315 Alpha virt. eigenvalues -- 2.08224 2.22548 2.27491 2.27815 2.33584 Alpha virt. eigenvalues -- 2.38371 2.45339 2.47398 2.51926 2.60715 Alpha virt. eigenvalues -- 2.62679 2.66906 2.73900 2.76461 2.79986 Alpha virt. eigenvalues -- 2.84340 2.85561 2.90255 2.92082 2.93669 Alpha virt. eigenvalues -- 2.99316 3.00003 3.01055 3.07326 3.14214 Alpha virt. eigenvalues -- 3.22982 3.28224 3.33409 3.34829 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47427 3.49676 3.51685 3.54274 Alpha virt. eigenvalues -- 3.56097 3.58274 3.60943 3.65839 3.67028 Alpha virt. eigenvalues -- 3.67982 3.76573 3.81640 3.82402 3.83049 Alpha virt. eigenvalues -- 3.90839 3.92822 3.96640 4.05764 4.06473 Alpha virt. eigenvalues -- 4.10137 4.42478 4.52115 4.95106 5.13353 Alpha virt. eigenvalues -- 5.19152 5.19786 5.22925 5.32497 5.41543 Alpha virt. eigenvalues -- 5.42945 5.74863 5.91739 6.09051 6.24976 Alpha virt. eigenvalues -- 6.44722 6.91757 6.94063 6.97637 7.01598 Alpha virt. eigenvalues -- 7.02882 7.05212 7.16263 7.19615 7.20714 Alpha virt. eigenvalues -- 7.23011 7.24559 7.25712 7.30875 7.34832 Alpha virt. eigenvalues -- 7.38811 7.41377 7.44908 7.57148 7.59921 Alpha virt. eigenvalues -- 7.70060 23.92937 24.18617 24.25863 24.32240 Alpha virt. eigenvalues -- 50.11131 50.13115 50.20114 50.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.523289 -3.883205 -0.543049 0.113002 -0.144423 -0.006606 2 C -3.883205 9.369621 0.769667 -0.165822 0.087638 0.004157 3 C -0.543049 0.769667 4.635317 0.379132 0.331776 -0.000547 4 O 0.113002 -0.165822 0.379132 8.321208 -0.067021 -0.000567 5 O -0.144423 0.087638 0.331776 -0.067021 8.447684 0.105939 6 H -0.006606 0.004157 -0.000547 -0.000567 0.105939 0.201801 7 H -0.097867 0.398544 -0.000982 0.001658 0.010434 -0.000019 8 C 0.720605 -0.427927 -0.012096 0.001756 -0.009298 0.001817 9 O 0.085140 -0.104383 -0.019424 0.000525 -0.042162 0.146879 10 O -0.143988 0.080063 0.001581 0.000138 -0.000038 -0.001691 11 H 0.396458 -0.070015 0.005847 -0.001399 -0.000808 -0.000363 7 8 9 10 11 1 C -0.097867 0.720605 0.085140 -0.143988 0.396458 2 C 0.398544 -0.427927 -0.104383 0.080063 -0.070015 3 C -0.000982 -0.012096 -0.019424 0.001581 0.005847 4 O 0.001658 0.001756 0.000525 0.000138 -0.001399 5 O 0.010434 -0.009298 -0.042162 -0.000038 -0.000808 6 H -0.000019 0.001817 0.146879 -0.001691 -0.000363 7 H 0.622689 0.008424 -0.001053 -0.001228 -0.016622 8 C 0.008424 4.624212 0.283165 0.385605 -0.021008 9 O -0.001053 0.283165 8.354750 -0.057756 0.009554 10 O -0.001228 0.385605 -0.057756 8.295492 0.003479 11 H -0.016622 -0.021008 0.009554 0.003479 0.620701 Mulliken charges: 1 1 C -0.019357 2 C -0.058337 3 C 0.452778 4 O -0.582611 5 O -0.719723 6 H 0.549200 7 H 0.076022 8 C 0.444744 9 O -0.655235 10 O -0.561657 11 H 0.074176 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054819 2 C 0.017685 3 C 0.452778 4 O -0.582611 5 O -0.719723 8 C 0.444744 9 O -0.106035 10 O -0.561657 Electronic spatial extent (au): = 1019.6395 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0016 Y= -2.7632 Z= 0.0000 Tot= 2.9391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6609 YY= -53.1149 ZZ= -47.5253 XY= -2.4072 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5605 YY= 9.9854 ZZ= 15.5751 XY= -2.4072 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1836 YYY= -4.0246 ZZZ= 0.0000 XYY= 2.2248 XXY= 3.9393 XXZ= 0.0000 XZZ= 0.2510 YZZ= 3.8180 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.3813 YYYY= -298.7276 ZZZZ= -50.0707 XXXY= -51.1829 XXXZ= 0.0000 YYYX= -30.1660 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.0732 XXZZ= -167.5558 YYZZ= -61.2740 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -8.2707 N-N= 3.467669048017D+02 E-N=-1.774994323733D+03 KE= 4.538397785701D+02 Symmetry A' KE= 4.354811328323D+02 Symmetry A" KE= 1.835864573781D+01 B after Tr= 0.000108 -0.000000 -0.000040 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,5,B5,3,A4,2,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.33993923 B2=1.51611078 B3=1.2366137 B4=1.28341308 B5=1.30585067 B6=1.08641428 B7=1.50408558 B8=1.30394138 B9=1.2282619 B10=1.08597725 A1=131.08626397 A2=115.97656145 A3=118.16855583 A4=112.39425061 A5=117.27879695 A6=131.06692097 A7=118.72460378 A8=117.77538516 A9=117.86292029 D1=180. D2=0. D3=0. D4=180. D5=0. D6=0. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H3O4(1-)\BESSELMAN\04 -Aug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H3O4 (-1) hydrogen maleate\\-1,1\C,-0.0000122014,0.,0.0001081437\C,-0.00017 7066,0.,1.340047362\C,1.1424248186,0.,2.3365677239\O,0.8199323104,0.,3 .5303901691\O,2.3426837502,0.,1.8821146072\H,2.3804237778,0.,0.5768094 076\H,-0.9658291018,0.,1.837854682\C,1.1341038509,0.,-0.9878464194\O,2 .3577216942,0.,-0.5372662412\O,0.8518661857,0.,-2.1832414186\H,-0.9600 27779,0.,-0.5075498921\\Version=ES64L-G16RevC.01\State=1-A'\HF=-455.37 99486\RMSD=3.159e-09\RMSF=2.673e-05\Dipole=-1.1131154,0.,-0.3132275\Qu adrupole=7.5435621,11.5797143,-19.1232764,0.,-0.163634,0.\PG=CS [SG(C4 H3O4)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 6 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 10.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 20:06:22 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-1704971/146464/Gau-2722872.chk" --------------------------- C4H3O4(-1) hydrogen maleate --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000122014,0.,0.0001081437 C,0,-0.000177066,0.,1.340047362 C,0,1.1424248186,0.,2.3365677239 O,0,0.8199323104,0.,3.5303901691 O,0,2.3426837502,0.,1.8821146072 H,0,2.3804237778,0.,0.5768094076 H,0,-0.9658291018,0.,1.837854682 C,0,1.1341038509,0.,-0.9878464194 O,0,2.3577216942,0.,-0.5372662412 O,0,0.8518661857,0.,-2.1832414186 H,0,-0.960027779,0.,-0.5075498921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5041 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5161 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2366 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.2834 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.1143 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.3039 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.2283 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 131.0669 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 117.8629 calculate D2E/DX2 analytically ! ! A3 A(8,1,11) 111.0702 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 131.0863 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.2788 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 111.6349 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.9766 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 118.1686 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.8549 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 118.7246 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 117.7754 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 123.5 calculate D2E/DX2 analytically ! ! A13 A(6,9,8) 111.3829 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(11,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,8,9,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,8,9,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000012 0.000000 0.000108 2 6 0 -0.000177 0.000000 1.340047 3 6 0 1.142425 -0.000000 2.336568 4 8 0 0.819932 -0.000000 3.530390 5 8 0 2.342684 -0.000000 1.882115 6 1 0 2.380424 -0.000000 0.576809 7 1 0 -0.965829 0.000000 1.837855 8 6 0 1.134104 0.000000 -0.987846 9 8 0 2.357722 -0.000000 -0.537266 10 8 0 0.851866 0.000000 -2.183241 11 1 0 -0.960028 0.000000 -0.507550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339939 0.000000 3 C 2.600809 1.516111 0.000000 4 O 3.624252 2.338842 1.236614 0.000000 5 O 3.005025 2.404752 1.283413 2.244011 0.000000 6 H 2.449298 2.499959 2.151602 3.340475 1.305851 7 H 2.076082 1.086414 2.166437 2.460411 3.308809 8 C 1.504086 2.589533 3.324425 4.529146 3.114056 9 O 2.418198 3.013966 3.120235 4.348635 2.419428 10 O 2.343654 3.624851 4.529139 5.713721 4.330087 11 H 1.085977 2.082049 3.536851 4.412847 4.076567 6 7 8 9 10 6 H 0.000000 7 H 3.575981 0.000000 8 C 2.000365 3.520555 0.000000 9 O 1.114307 4.084996 1.303941 0.000000 10 O 3.155054 4.412848 1.228262 2.230882 0.000000 11 H 3.512044 2.345412 2.148505 3.317883 2.467975 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749826 -1.051047 0.000000 2 6 0 -0.586488 -1.149538 -0.000000 3 6 0 -1.664168 -0.083143 -0.000000 4 8 0 -2.831106 -0.492370 -0.000000 5 8 0 -1.299017 1.147229 -0.000000 6 1 0 0.000000 1.280652 0.000000 7 1 0 -1.012092 -2.149116 -0.000000 8 6 0 1.651894 0.152509 0.000000 9 8 0 1.112738 1.339764 0.000000 10 8 0 2.864777 -0.041248 0.000000 11 1 0 1.326563 -1.971221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5260012 1.3033042 1.0545817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7669048017 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146464/Gau-2722872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -455.379948630 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 234 NOA= 30 NOB= 30 NVA= 204 NVB= 204 **** Warning!!: The largest alpha MO coefficient is 0.10618084D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.70D-14 2.78D-09 XBig12= 1.22D+02 8.26D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.70D-14 2.78D-09 XBig12= 4.79D+01 1.44D+00. 33 vectors produced by pass 2 Test12= 1.70D-14 2.78D-09 XBig12= 1.42D+00 2.45D-01. 33 vectors produced by pass 3 Test12= 1.70D-14 2.78D-09 XBig12= 8.58D-03 1.86D-02. 33 vectors produced by pass 4 Test12= 1.70D-14 2.78D-09 XBig12= 4.31D-05 1.64D-03. 33 vectors produced by pass 5 Test12= 1.70D-14 2.78D-09 XBig12= 8.61D-08 3.81D-05. 19 vectors produced by pass 6 Test12= 1.70D-14 2.78D-09 XBig12= 1.49D-10 1.89D-06. 3 vectors produced by pass 7 Test12= 1.70D-14 2.78D-09 XBig12= 3.18D-13 1.04D-07. 1 vectors produced by pass 8 Test12= 1.70D-14 2.78D-09 XBig12= 5.83D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 221 with 36 vectors. Isotropic polarizability for W= 0.000000 71.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97819 -18.95152 -18.94855 -18.93428 -10.14993 Alpha occ. eigenvalues -- -10.13296 -10.05857 -10.05763 -0.93381 -0.90520 Alpha occ. eigenvalues -- -0.84995 -0.81823 -0.65931 -0.51581 -0.44919 Alpha occ. eigenvalues -- -0.40723 -0.35154 -0.34366 -0.29710 -0.29196 Alpha occ. eigenvalues -- -0.27631 -0.27121 -0.26791 -0.21833 -0.16235 Alpha occ. eigenvalues -- -0.14876 -0.13070 -0.13030 -0.12113 -0.10967 Alpha virt. eigenvalues -- 0.07186 0.11963 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18731 0.18784 0.20090 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25196 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28219 0.28727 0.32160 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34425 0.36426 0.37891 Alpha virt. eigenvalues -- 0.38498 0.40056 0.40262 0.40752 0.41044 Alpha virt. eigenvalues -- 0.41580 0.43432 0.44123 0.44815 0.45314 Alpha virt. eigenvalues -- 0.45731 0.48412 0.48700 0.49708 0.53526 Alpha virt. eigenvalues -- 0.54950 0.57180 0.58589 0.61784 0.63368 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69048 0.71360 0.71745 Alpha virt. eigenvalues -- 0.71945 0.76577 0.77048 0.77811 0.80386 Alpha virt. eigenvalues -- 0.80622 0.83121 0.84862 0.88026 0.88504 Alpha virt. eigenvalues -- 0.90682 0.90840 0.91371 0.95254 0.97497 Alpha virt. eigenvalues -- 0.99336 0.99945 1.05131 1.08344 1.12660 Alpha virt. eigenvalues -- 1.15410 1.17938 1.19648 1.21253 1.21489 Alpha virt. eigenvalues -- 1.23869 1.24623 1.26686 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29239 1.33009 1.35063 1.36124 1.36814 Alpha virt. eigenvalues -- 1.37391 1.41840 1.45611 1.46248 1.47619 Alpha virt. eigenvalues -- 1.51275 1.54368 1.61263 1.63961 1.68317 Alpha virt. eigenvalues -- 1.71338 1.74282 1.76099 1.76675 1.78315 Alpha virt. eigenvalues -- 1.82980 1.83304 1.85669 1.86446 1.93094 Alpha virt. eigenvalues -- 1.93280 1.96362 2.03498 2.06550 2.07315 Alpha virt. eigenvalues -- 2.08224 2.22548 2.27491 2.27815 2.33584 Alpha virt. eigenvalues -- 2.38371 2.45339 2.47398 2.51926 2.60715 Alpha virt. eigenvalues -- 2.62679 2.66906 2.73900 2.76461 2.79986 Alpha virt. eigenvalues -- 2.84340 2.85561 2.90255 2.92082 2.93669 Alpha virt. eigenvalues -- 2.99316 3.00003 3.01055 3.07326 3.14214 Alpha virt. eigenvalues -- 3.22982 3.28224 3.33409 3.34829 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47427 3.49676 3.51685 3.54274 Alpha virt. eigenvalues -- 3.56097 3.58274 3.60943 3.65839 3.67028 Alpha virt. eigenvalues -- 3.67982 3.76573 3.81640 3.82402 3.83049 Alpha virt. eigenvalues -- 3.90839 3.92822 3.96640 4.05764 4.06473 Alpha virt. eigenvalues -- 4.10137 4.42478 4.52115 4.95106 5.13353 Alpha virt. eigenvalues -- 5.19152 5.19786 5.22925 5.32497 5.41543 Alpha virt. eigenvalues -- 5.42945 5.74863 5.91739 6.09051 6.24976 Alpha virt. eigenvalues -- 6.44722 6.91757 6.94063 6.97637 7.01598 Alpha virt. eigenvalues -- 7.02882 7.05212 7.16263 7.19615 7.20714 Alpha virt. eigenvalues -- 7.23011 7.24559 7.25712 7.30875 7.34832 Alpha virt. eigenvalues -- 7.38811 7.41377 7.44908 7.57148 7.59921 Alpha virt. eigenvalues -- 7.70060 23.92937 24.18617 24.25863 24.32240 Alpha virt. eigenvalues -- 50.11131 50.13115 50.20114 50.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.523291 -3.883206 -0.543049 0.113002 -0.144423 -0.006606 2 C -3.883206 9.369621 0.769667 -0.165822 0.087638 0.004157 3 C -0.543049 0.769667 4.635317 0.379132 0.331776 -0.000547 4 O 0.113002 -0.165822 0.379132 8.321208 -0.067021 -0.000567 5 O -0.144423 0.087638 0.331776 -0.067021 8.447684 0.105939 6 H -0.006606 0.004157 -0.000547 -0.000567 0.105939 0.201801 7 H -0.097867 0.398544 -0.000982 0.001658 0.010434 -0.000019 8 C 0.720605 -0.427927 -0.012096 0.001756 -0.009298 0.001817 9 O 0.085140 -0.104383 -0.019424 0.000525 -0.042162 0.146879 10 O -0.143988 0.080063 0.001581 0.000138 -0.000038 -0.001691 11 H 0.396458 -0.070015 0.005847 -0.001399 -0.000808 -0.000363 7 8 9 10 11 1 C -0.097867 0.720605 0.085140 -0.143988 0.396458 2 C 0.398544 -0.427927 -0.104383 0.080063 -0.070015 3 C -0.000982 -0.012096 -0.019424 0.001581 0.005847 4 O 0.001658 0.001756 0.000525 0.000138 -0.001399 5 O 0.010434 -0.009298 -0.042162 -0.000038 -0.000808 6 H -0.000019 0.001817 0.146879 -0.001691 -0.000363 7 H 0.622689 0.008424 -0.001053 -0.001228 -0.016622 8 C 0.008424 4.624213 0.283165 0.385606 -0.021008 9 O -0.001053 0.283165 8.354750 -0.057756 0.009554 10 O -0.001228 0.385606 -0.057756 8.295492 0.003479 11 H -0.016622 -0.021008 0.009554 0.003479 0.620701 Mulliken charges: 1 1 C -0.019357 2 C -0.058337 3 C 0.452778 4 O -0.582611 5 O -0.719723 6 H 0.549200 7 H 0.076022 8 C 0.444744 9 O -0.655235 10 O -0.561657 11 H 0.074176 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054819 2 C 0.017685 3 C 0.452778 4 O -0.582611 5 O -0.719723 8 C 0.444744 9 O -0.106035 10 O -0.561657 APT charges: 1 1 C -0.140936 2 C -0.058733 3 C 1.172974 4 O -0.932893 5 O -1.022167 6 H 0.694686 7 H -0.005490 8 C 1.189407 9 O -0.984659 10 O -0.908596 11 H -0.003593 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.144529 2 C -0.064223 3 C 1.172974 4 O -0.932893 5 O -1.022167 8 C 1.189407 9 O -0.289973 10 O -0.908596 Electronic spatial extent (au): = 1019.6395 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0016 Y= -2.7632 Z= 0.0000 Tot= 2.9391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6609 YY= -53.1149 ZZ= -47.5253 XY= -2.4072 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5605 YY= 9.9854 ZZ= 15.5751 XY= -2.4072 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1836 YYY= -4.0246 ZZZ= 0.0000 XYY= 2.2248 XXY= 3.9393 XXZ= 0.0000 XZZ= 0.2510 YZZ= 3.8180 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.3813 YYYY= -298.7276 ZZZZ= -50.0707 XXXY= -51.1829 XXXZ= -0.0000 YYYX= -30.1660 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -234.0732 XXZZ= -167.5558 YYZZ= -61.2740 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.2707 N-N= 3.467669048017D+02 E-N=-1.774994320927D+03 KE= 4.538397769579D+02 Symmetry A' KE= 4.354811317080D+02 Symmetry A" KE= 1.835864524996D+01 Exact polarizability: 104.023 3.139 67.629 0.000 -0.000 42.772 Approx polarizability: 155.282 5.961 97.073 0.000 0.000 62.651 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 --- -2.5270 -1.9267 -0.0012 0.0003 0.0007 0.2941 Low frequencies --- 58.6538 106.3524 276.4072 Diagonal vibrational polarizability: 182.4255575 12.2182718 102.6300319 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 58.6537 106.3524 276.4070 Red. masses -- 8.4091 15.0491 4.8564 Frc consts -- 0.0170 0.1003 0.2186 IR Inten -- 12.4220 1.0229 330.3506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.27 -0.00 -0.00 0.12 -0.03 0.10 -0.00 2 6 0.00 0.00 -0.30 -0.00 -0.00 0.04 -0.04 0.13 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.15 0.07 0.00 4 8 0.00 -0.00 0.44 -0.00 0.00 0.20 -0.09 -0.23 -0.00 5 8 -0.00 -0.00 -0.24 0.00 0.00 -0.56 -0.20 0.01 -0.00 6 1 0.00 0.00 -0.21 -0.00 -0.00 0.14 0.81 0.22 0.00 7 1 0.00 0.00 -0.48 -0.00 -0.00 0.07 0.04 0.09 0.00 8 6 -0.00 -0.00 0.03 0.00 0.00 0.08 0.10 -0.06 -0.00 9 8 0.00 -0.00 -0.06 -0.00 0.00 0.63 0.27 0.13 0.00 10 8 -0.00 -0.00 0.34 0.00 0.00 -0.40 0.06 -0.11 -0.00 11 1 -0.00 -0.00 -0.43 0.00 -0.00 0.17 -0.07 0.08 -0.00 4 5 6 A" A' A' Frequencies -- 288.2970 313.7752 402.8086 Red. masses -- 4.4628 10.8825 12.4555 Frc consts -- 0.2185 0.6313 1.1907 IR Inten -- 0.0092 0.0837 7.7510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.35 -0.15 0.18 -0.00 -0.06 0.07 0.00 2 6 -0.00 0.00 -0.34 -0.12 -0.24 -0.00 0.04 0.05 -0.00 3 6 -0.00 0.00 -0.13 -0.02 -0.24 0.00 0.30 0.07 -0.00 4 8 -0.00 -0.00 0.09 -0.16 0.14 0.00 0.44 -0.26 -0.00 5 8 -0.00 0.00 0.09 0.34 -0.35 0.00 0.03 0.19 0.00 6 1 0.00 0.00 0.00 0.19 0.10 -0.00 -0.19 0.29 0.00 7 1 0.00 0.00 -0.60 0.11 -0.34 -0.00 -0.11 0.13 -0.00 8 6 0.00 -0.00 0.13 -0.08 0.22 -0.00 -0.30 0.08 0.00 9 8 0.00 0.00 -0.09 0.22 0.36 -0.00 -0.06 0.20 0.00 10 8 0.00 -0.00 -0.10 -0.14 -0.10 0.00 -0.38 -0.37 -0.00 11 1 -0.00 0.00 0.58 0.06 0.32 -0.00 0.08 0.17 0.00 7 8 9 A' A" A' Frequencies -- 549.2334 596.9899 640.8311 Red. masses -- 4.8766 1.9131 6.1527 Frc consts -- 0.8667 0.4017 1.4887 IR Inten -- 148.9640 0.3588 102.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.27 0.00 0.00 -0.00 -0.04 -0.29 0.17 0.00 2 6 -0.11 -0.15 0.00 -0.00 -0.00 -0.04 -0.28 0.21 -0.00 3 6 0.06 0.11 0.00 0.00 -0.00 -0.17 0.01 -0.00 -0.00 4 8 0.09 -0.02 -0.00 0.00 0.00 0.06 0.09 -0.21 0.00 5 8 0.05 0.04 -0.00 -0.00 0.00 0.06 0.26 -0.04 0.00 6 1 0.69 0.24 -0.00 -0.00 0.00 0.03 -0.24 -0.22 0.00 7 1 -0.31 -0.07 -0.00 -0.00 -0.00 0.67 -0.31 0.24 0.00 8 6 -0.12 -0.14 0.00 0.00 0.00 -0.17 0.07 0.00 -0.00 9 8 0.15 0.04 -0.00 0.00 0.00 0.06 -0.03 -0.14 0.00 10 8 -0.11 0.29 -0.00 0.00 0.00 0.06 0.11 0.10 -0.00 11 1 -0.05 -0.24 -0.00 0.00 -0.00 0.68 -0.58 -0.00 0.00 10 11 12 A' A" A' Frequencies -- 767.2970 819.0058 878.9926 Red. masses -- 6.8011 7.8084 8.4932 Frc consts -- 2.3592 3.0859 3.8663 IR Inten -- 53.7794 0.1417 130.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.06 -0.00 -0.00 0.00 -0.21 0.15 -0.34 -0.00 2 6 0.22 0.36 0.00 -0.00 -0.00 0.19 0.03 -0.04 -0.00 3 6 -0.09 0.06 -0.00 0.00 -0.00 -0.48 -0.26 0.17 -0.00 4 8 -0.12 -0.03 -0.00 0.00 0.00 0.12 -0.21 -0.25 0.00 5 8 0.21 -0.16 -0.00 -0.00 -0.00 0.11 0.31 0.20 0.00 6 1 0.52 -0.03 0.00 -0.00 -0.00 0.01 -0.42 -0.08 -0.00 7 1 0.41 0.28 0.00 0.00 -0.00 0.48 -0.30 0.09 0.00 8 6 -0.20 -0.18 0.00 0.00 0.00 0.49 0.06 0.17 0.00 9 8 -0.00 -0.12 0.00 0.00 -0.00 -0.10 -0.11 0.18 -0.00 10 8 -0.24 0.07 -0.00 0.00 -0.00 -0.12 0.06 -0.09 0.00 11 1 0.12 0.03 0.00 -0.00 0.00 -0.42 0.22 -0.31 -0.00 13 14 15 A" A' A" Frequencies -- 886.3425 947.8631 1038.1875 Red. masses -- 2.4986 4.1192 1.2589 Frc consts -- 1.1565 2.1805 0.7995 IR Inten -- 54.7748 7.4966 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.14 0.01 -0.26 0.00 0.00 0.00 0.10 2 6 -0.00 -0.00 -0.14 -0.02 0.28 -0.00 0.00 0.00 -0.11 3 6 0.00 -0.00 0.21 0.08 -0.09 -0.00 0.00 -0.00 0.01 4 8 0.00 0.00 -0.05 0.05 0.08 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.04 -0.08 -0.19 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 -0.12 0.04 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.61 -0.39 0.44 0.00 -0.00 0.00 0.72 8 6 0.00 0.00 0.20 0.04 0.03 0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 -0.04 -0.04 0.17 0.00 0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.05 0.05 -0.03 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.70 -0.37 -0.49 0.00 -0.00 -0.00 -0.68 16 17 18 A' A' A" Frequencies -- 1118.0483 1215.4965 1270.1418 Red. masses -- 3.6454 1.1609 1.0403 Frc consts -- 2.6848 1.0106 0.9888 IR Inten -- 823.7564 38.4417 66.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.04 0.08 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.01 -0.23 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 4 8 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.03 0.14 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.03 6 1 -0.85 -0.02 -0.00 -0.02 0.07 0.00 -0.00 -0.00 1.00 7 1 -0.05 0.12 -0.00 0.68 -0.27 0.00 0.00 -0.00 -0.00 8 6 -0.07 0.11 0.00 0.00 -0.05 -0.00 0.00 0.00 -0.01 9 8 0.26 -0.10 -0.00 -0.03 0.05 0.00 0.00 -0.00 -0.04 10 8 -0.10 0.06 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 11 1 -0.18 -0.18 0.00 -0.58 -0.34 -0.00 0.00 -0.00 -0.01 19 20 21 A' A' A' Frequencies -- 1372.4649 1387.6000 1497.3300 Red. masses -- 4.9486 1.4611 3.2786 Frc consts -- 5.4921 1.6575 4.3308 IR Inten -- 162.6869 174.9321 1835.1320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.00 -0.07 -0.09 0.00 -0.04 -0.08 -0.00 2 6 -0.02 -0.00 -0.00 -0.08 0.10 -0.00 -0.06 0.06 0.00 3 6 -0.18 0.24 -0.00 -0.02 -0.04 -0.00 0.25 -0.10 0.00 4 8 0.17 0.02 -0.00 0.03 0.01 -0.00 -0.15 -0.02 0.00 5 8 -0.05 -0.15 0.00 0.00 0.01 0.00 0.01 0.08 0.00 6 1 0.05 -0.48 -0.00 -0.17 0.03 -0.00 0.85 0.11 -0.00 7 1 0.56 -0.26 0.00 0.58 -0.18 0.00 0.24 -0.06 -0.00 8 6 0.10 0.33 -0.00 -0.05 -0.04 -0.00 0.14 0.18 0.00 9 8 0.08 -0.15 0.00 0.01 0.02 0.00 -0.07 -0.09 0.00 10 8 -0.12 -0.01 -0.00 0.05 0.00 0.00 -0.08 -0.02 0.00 11 1 -0.15 -0.19 -0.00 0.66 0.35 0.00 0.14 0.03 0.00 22 23 24 A' A' A' Frequencies -- 1640.2303 1662.6399 1729.4725 Red. masses -- 5.4776 2.7587 3.2663 Frc consts -- 8.6825 4.4932 5.7562 IR Inten -- 249.2578 153.4275 36.4421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.06 0.00 0.23 0.03 -0.00 0.05 0.02 -0.00 2 6 0.33 -0.02 -0.00 -0.22 -0.00 0.00 -0.07 -0.02 0.00 3 6 0.09 0.15 -0.00 0.03 0.04 0.00 0.27 0.24 0.00 4 8 -0.10 -0.03 -0.00 -0.00 -0.01 0.00 -0.16 -0.06 0.00 5 8 -0.01 -0.08 0.00 -0.00 -0.04 0.00 -0.05 -0.08 -0.00 6 1 -0.07 0.75 -0.00 0.00 0.86 -0.00 -0.65 -0.57 0.00 7 1 -0.04 0.17 0.00 0.11 -0.16 -0.00 0.21 -0.12 -0.00 8 6 -0.24 0.15 -0.00 -0.16 0.09 0.00 0.01 -0.07 -0.00 9 8 0.02 -0.09 0.00 0.01 -0.07 -0.00 0.06 0.05 -0.00 10 8 0.19 -0.03 -0.00 0.09 -0.03 -0.00 -0.02 0.02 0.00 11 1 -0.05 0.14 0.00 -0.16 -0.23 0.00 0.02 -0.01 0.00 25 26 27 A' A' A' Frequencies -- 1771.7811 3126.3128 3150.9639 Red. masses -- 1.7618 1.0848 1.0927 Frc consts -- 3.2585 6.2471 6.3922 IR Inten -- 11.1572 5.8154 35.9249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.03 0.05 0.00 0.04 -0.05 0.00 2 6 0.02 -0.01 0.00 -0.02 -0.06 -0.00 -0.03 -0.05 -0.00 3 6 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.42 0.86 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 7 1 0.02 -0.00 -0.00 0.30 0.70 0.00 0.25 0.59 0.00 8 6 0.20 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 8 -0.11 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.10 0.07 0.00 0.34 -0.55 -0.00 -0.40 0.65 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 115.00313 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 326.590807 1384.742845 1711.333652 X 0.996885 -0.078864 0.000000 Y 0.078864 0.996885 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26521 0.06255 0.05061 Rotational constants (GHZ): 5.52600 1.30330 1.05458 Zero-point vibrational energy 176530.0 (Joules/Mol) 42.19169 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.39 153.02 397.69 414.80 451.45 (Kelvin) 579.55 790.22 858.94 922.01 1103.97 1178.37 1264.67 1275.25 1363.76 1493.72 1608.62 1748.83 1827.45 1974.67 1996.45 2154.32 2359.93 2392.17 2488.33 2549.20 4498.07 4533.53 Zero-point correction= 0.067237 (Hartree/Particle) Thermal correction to Energy= 0.074130 Thermal correction to Enthalpy= 0.075074 Thermal correction to Gibbs Free Energy= 0.035186 Sum of electronic and zero-point Energies= -455.312712 Sum of electronic and thermal Energies= -455.305819 Sum of electronic and thermal Enthalpies= -455.304875 Sum of electronic and thermal Free Energies= -455.344763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.517 23.753 83.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.135 Rotational 0.889 2.981 28.139 Vibrational 44.740 17.792 15.678 Vibration 1 0.596 1.974 4.502 Vibration 2 0.605 1.944 3.334 Vibration 3 0.678 1.717 1.556 Vibration 4 0.685 1.695 1.484 Vibration 5 0.702 1.647 1.342 Vibration 6 0.768 1.464 0.952 Vibration 7 0.904 1.141 0.546 Vibration 8 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.654219D-16 -16.184277 -37.265675 Total V=0 0.552650D+15 14.742451 33.945747 Vib (Bot) 0.428553D-29 -29.367995 -67.622308 Vib (Bot) 1 0.352125D+01 0.546697 1.258817 Vib (Bot) 2 0.192725D+01 0.284938 0.656094 Vib (Bot) 3 0.696886D+00 -0.156838 -0.361134 Vib (Bot) 4 0.663934D+00 -0.177875 -0.409572 Vib (Bot) 5 0.601311D+00 -0.220901 -0.508643 Vib (Bot) 6 0.441572D+00 -0.354999 -0.817415 Vib (Bot) 7 0.285940D+00 -0.543725 -1.251974 Vib (Bot) 8 0.250895D+00 -0.600509 -1.382722 Vib (V=0) 0.362020D+02 1.558733 3.589115 Vib (V=0) 1 0.405657D+01 0.608159 1.400339 Vib (V=0) 2 0.249105D+01 0.396383 0.912706 Vib (V=0) 3 0.135770D+01 0.132804 0.305792 Vib (V=0) 4 0.133115D+01 0.124227 0.286042 Vib (V=0) 5 0.128203D+01 0.107899 0.248447 Vib (V=0) 6 0.116707D+01 0.067098 0.154498 Vib (V=0) 7 0.107599D+01 0.031807 0.073239 Vib (V=0) 8 0.105942D+01 0.025067 0.057719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.484751D+08 7.685518 17.696560 Rotational 0.314919D+06 5.498199 12.660072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010656 -0.000000000 0.000005194 2 6 -0.000010070 -0.000000000 0.000002631 3 6 0.000001722 0.000000000 -0.000033628 4 8 0.000006156 0.000000000 -0.000001505 5 8 0.000043904 -0.000000000 0.000058984 6 1 -0.000096679 0.000000000 -0.000021664 7 1 -0.000002029 0.000000000 -0.000002285 8 6 0.000032521 -0.000000000 0.000060303 9 8 0.000015124 0.000000000 -0.000022985 10 8 -0.000009039 0.000000000 -0.000035102 11 1 0.000007734 0.000000000 -0.000009944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096679 RMS 0.000026730 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202693 RMS 0.000051584 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 --- 0.00292 0.00536 0.01541 0.02100 0.02346 Eigenvalues --- 0.02677 0.07023 0.11132 0.11135 0.11391 Eigenvalues --- 0.14483 0.19118 0.20872 0.22147 0.22634 Eigenvalues --- 0.28890 0.31711 0.32461 0.34898 0.35059 Eigenvalues --- 0.44236 0.51927 0.56202 0.74817 0.77115 Eigenvalues --- 1.00301 3.37173 Angle between quadratic step and forces= 65.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021579 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53212 0.00002 0.00000 0.00001 0.00001 2.53213 R2 2.84231 -0.00003 0.00000 -0.00009 -0.00009 2.84222 R3 2.05220 -0.00000 0.00000 -0.00001 -0.00001 2.05219 R4 2.86503 0.00006 0.00000 0.00010 0.00010 2.86514 R5 2.05303 0.00000 0.00000 -0.00000 -0.00000 2.05303 R6 2.33686 -0.00000 0.00000 0.00004 0.00004 2.33691 R7 2.42530 0.00002 0.00000 -0.00009 -0.00009 2.42521 R8 2.10573 -0.00002 0.00000 -0.00078 -0.00078 2.10495 R9 2.46409 -0.00009 0.00000 0.00004 0.00004 2.46414 R10 2.32108 0.00004 0.00000 0.00002 0.00002 2.32110 A1 2.28755 -0.00000 0.00000 0.00004 0.00004 2.28759 A2 2.05710 0.00001 0.00000 0.00008 0.00008 2.05718 A3 1.93854 -0.00001 0.00000 -0.00013 -0.00013 1.93841 A4 2.28789 0.00006 0.00000 0.00004 0.00004 2.28793 A5 2.04690 -0.00003 0.00000 -0.00004 -0.00004 2.04686 A6 1.94840 -0.00003 0.00000 0.00000 0.00000 1.94840 A7 2.02417 -0.00004 0.00000 -0.00012 -0.00012 2.02405 A8 2.06243 0.00011 0.00000 0.00008 0.00008 2.06251 A9 2.19658 -0.00006 0.00000 0.00004 0.00004 2.19663 A10 2.07214 -0.00011 0.00000 -0.00000 -0.00000 2.07213 A11 2.05557 0.00005 0.00000 0.00007 0.00007 2.05564 A12 2.15548 0.00006 0.00000 -0.00007 -0.00007 2.15541 A13 1.94400 -0.00020 0.00000 -0.00039 -0.00039 1.94361 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-6.013747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2366 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2834 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1143 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3039 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.2283 -DE/DX = 0.0 ! ! A1 A(2,1,8) 131.0669 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.8629 -DE/DX = 0.0 ! ! A3 A(8,1,11) 111.0702 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.0863 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.2788 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.6349 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9766 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.1686 -DE/DX = 0.0001 ! ! A9 A(4,3,5) 125.8549 -DE/DX = -0.0001 ! ! A10 A(1,8,9) 118.7246 -DE/DX = -0.0001 ! ! A11 A(1,8,10) 117.7754 -DE/DX = 0.0001 ! ! A12 A(9,8,10) 123.5 -DE/DX = 0.0001 ! ! A13 A(6,9,8) 111.3829 -DE/DX = -0.0002 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,8,9) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 180.0 -DE/DX = 0.0 ! ! D13 D(1,8,9,6) 0.0 -DE/DX = 0.0 ! ! D14 D(10,8,9,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115635D+01 0.293914D+01 0.980391D+01 x -0.111312D+01 -0.282926D+01 -0.943739D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.313227D+00 -0.796143D+00 -0.265565D+01 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 0.714745D+02 0.105914D+02 0.117846D+02 aniso 0.536338D+02 0.794771D+01 0.884302D+01 xx 0.673660D+02 0.998261D+01 0.111072D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.427716D+02 0.633809D+01 0.705208D+01 zx -0.441437D+00 -0.654142D-01 -0.727831D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.104286D+03 0.154536D+02 0.171944D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00020297 -0.00000000 -0.00003316 6 -2.43774015 0.00000000 -0.68562408 6 -3.66561016 0.00000000 -3.27420591 8 -6.00234339 0.00000000 -3.29866344 8 -2.22453390 0.00000000 -5.22494310 1 0.16923538 -0.00000000 -4.62543283 1 -3.83758999 0.00000000 0.81615283 6 2.37749622 -0.00000000 -1.55736154 8 2.18420412 -0.00000000 -4.01386067 8 4.40753953 -0.00000000 -0.43204822 1 0.43185142 -0.00000000 2.00617025 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115635D+01 0.293914D+01 0.980391D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115635D+01 0.293914D+01 0.980391D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714745D+02 0.105914D+02 0.117846D+02 aniso 0.536338D+02 0.794771D+01 0.884302D+01 xx 0.101807D+03 0.150863D+02 0.167858D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.427716D+02 0.633809D+01 0.705208D+01 zx 0.925022D+01 0.137074D+01 0.152515D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.698448D+02 0.103499D+02 0.115158D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H3O4(1-)\BESSELMAN\04 -Aug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H3O4(-1) hydrogen maleate\\-1,1\C,-0.0000122014,0. ,0.0001081437\C,-0.000177066,0.,1.340047362\C,1.1424248186,0.,2.336567 7239\O,0.8199323104,0.,3.5303901691\O,2.3426837502,0.,1.8821146072\H,2 .3804237778,0.,0.5768094076\H,-0.9658291018,0.,1.837854682\C,1.1341038 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entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 8 minutes 46.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 47.8 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 20:15:10 2024.