Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385752/Gau-145564.inp" -scrdir="/scratch/webmo-1704971/385752/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 145566. 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 13-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C4H8O4 acetic acid dimer C2h ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 O 10 B10 9 A9 1 D8 0 O 10 B11 9 A10 11 D9 0 H 12 B12 10 A11 9 D10 0 H 9 B13 10 A12 11 D11 0 H 9 B14 10 A13 11 D12 0 H 9 B15 10 A14 11 D13 0 Variables: B1 1.50166 B2 1.22537 B3 1.31952 B4 1.00358 B5 1.08659 B6 1.09142 B7 1.09142 B8 6.84493 B9 1.50166 B10 1.22537 B11 1.31952 B12 1.00358 B13 1.08659 B14 1.09142 B15 1.09142 A1 122.82236 A2 113.42825 A3 110.55374 A4 110.04114 A5 109.56144 A6 109.56144 A7 0.5543 A8 0.5543 A9 122.82236 A10 113.42825 A11 110.55374 A12 110.04114 A13 109.56144 A14 109.56144 D1 180. D2 180. D3 0. D4 121.12632 D5 -121.12632 D6 180. D7 180. D8 180. D9 -180. D10 180. D11 0. D12 121.12632 D13 -121.12632 Add virtual bond connecting atoms O11 and H5 Dist= 3.12D+00. Add virtual bond connecting atoms H13 and O3 Dist= 3.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 estimate D2E/DX2 ! ! R2 R(1,6) 1.0866 estimate D2E/DX2 ! ! R3 R(1,7) 1.0914 estimate D2E/DX2 ! ! R4 R(1,8) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.2254 estimate D2E/DX2 ! ! R6 R(2,4) 1.3195 estimate D2E/DX2 ! ! R7 R(3,13) 1.6514 estimate D2E/DX2 ! ! R8 R(4,5) 1.0036 estimate D2E/DX2 ! ! R9 R(5,11) 1.6514 estimate D2E/DX2 ! ! R10 R(9,10) 1.5017 estimate D2E/DX2 ! ! R11 R(9,14) 1.0866 estimate D2E/DX2 ! ! R12 R(9,15) 1.0914 estimate D2E/DX2 ! ! R13 R(9,16) 1.0914 estimate D2E/DX2 ! ! R14 R(10,11) 1.2254 estimate D2E/DX2 ! ! R15 R(10,12) 1.3195 estimate D2E/DX2 ! ! R16 R(12,13) 1.0036 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0411 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5614 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.5614 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.051 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.051 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.5344 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.8224 estimate D2E/DX2 ! ! A8 A(1,2,4) 113.4283 estimate D2E/DX2 ! ! A9 A(3,2,4) 123.7494 estimate D2E/DX2 ! ! A10 A(2,3,13) 125.0588 estimate D2E/DX2 ! ! A11 A(2,4,5) 110.5537 estimate D2E/DX2 ! ! A12 A(10,9,14) 110.0411 estimate D2E/DX2 ! ! A13 A(10,9,15) 109.5614 estimate D2E/DX2 ! ! A14 A(10,9,16) 109.5614 estimate D2E/DX2 ! ! A15 A(14,9,15) 110.051 estimate D2E/DX2 ! ! A16 A(14,9,16) 110.051 estimate D2E/DX2 ! ! A17 A(15,9,16) 107.5344 estimate D2E/DX2 ! ! A18 A(9,10,11) 122.8224 estimate D2E/DX2 ! ! A19 A(9,10,12) 113.4283 estimate D2E/DX2 ! ! A20 A(11,10,12) 123.7494 estimate D2E/DX2 ! ! A21 A(5,11,10) 125.0588 estimate D2E/DX2 ! ! A22 A(10,12,13) 110.5537 estimate D2E/DX2 ! ! A23 L(4,5,11,3,-1) 180.6381 estimate D2E/DX2 ! ! A24 L(3,13,12,5,-1) 180.6381 estimate D2E/DX2 ! ! A25 L(4,5,11,3,-2) 180.0 estimate D2E/DX2 ! ! A26 L(3,13,12,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 121.1263 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -58.8737 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -121.1263 estimate D2E/DX2 ! ! D6 D(8,1,2,4) 58.8737 estimate D2E/DX2 ! ! D7 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D8 D(4,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,12,10) 0.0 estimate D2E/DX2 ! ! D12 D(2,4,11,10) 0.0 estimate D2E/DX2 ! ! D13 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D14 D(14,9,10,12) 180.0 estimate D2E/DX2 ! ! D15 D(15,9,10,11) 121.1263 estimate D2E/DX2 ! ! D16 D(15,9,10,12) -58.8737 estimate D2E/DX2 ! ! D17 D(16,9,10,11) -121.1263 estimate D2E/DX2 ! ! D18 D(16,9,10,12) 58.8737 estimate D2E/DX2 ! ! D19 D(9,10,11,5) 180.0 estimate D2E/DX2 ! ! D20 D(12,10,11,5) 0.0 estimate D2E/DX2 ! ! D21 D(9,10,12,13) 180.0 estimate D2E/DX2 ! ! D22 D(11,10,12,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 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 1.501665 3 8 0 1.029749 0.000000 2.165862 4 8 0 -1.210739 0.000000 2.026307 5 1 0 -1.160411 0.000000 3.028625 6 1 0 1.020792 0.000000 -0.372368 7 1 0 -0.531619 -0.880360 -0.365425 8 1 0 -0.531619 0.880360 -0.365425 9 6 0 -0.066219 0.000000 6.844606 10 6 0 -0.066219 0.000000 5.342942 11 8 0 -1.095968 0.000000 4.678745 12 8 0 1.144520 0.000000 4.818299 13 1 0 1.094192 0.000000 3.815981 14 1 0 -1.087011 0.000000 7.216975 15 1 0 0.465400 -0.880360 7.210031 16 1 0 0.465400 0.880360 7.210031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501665 0.000000 3 O 2.398195 1.225374 0.000000 4 O 2.360468 1.319522 2.244830 0.000000 5 H 3.243320 1.917853 2.353967 1.003581 0.000000 6 H 1.086589 2.134014 2.538246 3.276183 4.040347 7 H 1.091416 2.131590 3.101664 2.637541 3.562301 8 H 1.091416 2.131590 3.101664 2.637541 3.562301 9 C 6.844927 5.343352 4.805392 4.952366 3.969757 10 C 5.343352 3.841848 3.360801 3.508560 2.559945 11 O 4.805392 3.360801 3.291391 2.654919 1.651377 12 O 4.952366 3.508560 2.654919 3.652734 2.918157 13 H 3.969757 2.559945 1.651377 2.918157 2.388129 14 H 7.298377 5.817762 5.476716 5.192142 4.188992 15 H 7.278474 5.794574 5.151424 5.518648 4.571920 16 H 7.278474 5.794574 5.151424 5.518648 4.571920 6 7 8 9 10 6 H 0.000000 7 H 1.784675 0.000000 8 H 1.784675 1.760721 0.000000 9 C 7.298377 7.278474 7.278474 0.000000 10 C 5.817762 5.794574 5.794574 1.501665 0.000000 11 O 5.476716 5.151424 5.151424 2.398195 1.225374 12 O 5.192142 5.518648 5.518648 2.360468 1.319522 13 H 4.188992 4.571920 4.571920 3.243320 1.917853 14 H 7.876608 7.653514 7.653514 1.086589 2.134014 15 H 7.653514 7.640785 7.841028 1.091416 2.131590 16 H 7.653514 7.841028 7.640785 1.091416 2.131590 11 12 13 14 15 11 O 0.000000 12 O 2.244830 0.000000 13 H 2.353967 1.003581 0.000000 14 H 2.538246 3.276183 4.040347 0.000000 15 H 3.101664 2.637541 3.562301 1.784675 0.000000 16 H 3.101664 2.637541 3.562301 1.784675 1.760721 16 16 H 0.000000 Stoichiometry C4H8O4 Framework group C2H[SGH(C4H4O4),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033109 3.422303 -0.000000 2 6 0 -0.033109 1.920638 -0.000000 3 8 0 -1.062858 1.256442 -0.000000 4 8 0 1.177629 1.395996 -0.000000 5 1 0 1.127301 0.393678 -0.000000 6 1 0 -1.053902 3.794671 -0.000000 7 1 0 0.498510 3.787728 0.880360 8 1 0 0.498510 3.787728 -0.880360 9 6 0 0.033109 -3.422303 0.000000 10 6 0 0.033109 -1.920638 0.000000 11 8 0 1.062858 -1.256442 0.000000 12 8 0 -1.177629 -1.395996 0.000000 13 1 0 -1.127301 -0.393678 0.000000 14 1 0 1.053902 -3.794671 0.000000 15 1 0 -0.498510 -3.787728 0.880360 16 1 0 -0.498510 -3.787728 -0.880360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6527154 0.8822329 0.7703987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of AG symmetry. There are 40 symmetry adapted cartesian basis functions of BG symmetry. There are 40 symmetry adapted cartesian basis functions of AU symmetry. There are 100 symmetry adapted cartesian basis functions of BU symmetry. There are 92 symmetry adapted basis functions of AG symmetry. There are 40 symmetry adapted basis functions of BG symmetry. There are 40 symmetry adapted basis functions of AU symmetry. There are 92 symmetry adapted basis functions of BU symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.8325666563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.32D-05 NBF= 92 40 40 92 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 40 92 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=768704823. 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) = -458.365189668 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16657 -19.16657 -19.13122 -19.13122 -10.32287 Alpha occ. eigenvalues -- -10.32287 -10.18836 -10.18836 -1.12505 -1.11376 Alpha occ. eigenvalues -- -1.03670 -1.02413 -0.77290 -0.76499 -0.63177 Alpha occ. eigenvalues -- -0.61827 -0.53840 -0.50129 -0.49343 -0.48767 Alpha occ. eigenvalues -- -0.48607 -0.48146 -0.42545 -0.42217 -0.41759 Alpha occ. eigenvalues -- -0.40646 -0.40176 -0.38188 -0.34192 -0.33090 Alpha occ. eigenvalues -- -0.30727 -0.29800 Alpha virt. eigenvalues -- -0.01997 -0.00863 -0.00039 0.00956 0.03762 Alpha virt. eigenvalues -- 0.04554 0.04639 0.05319 0.05382 0.05493 Alpha virt. eigenvalues -- 0.07163 0.08119 0.08997 0.12076 0.12159 Alpha virt. eigenvalues -- 0.12637 0.13208 0.13890 0.14096 0.14986 Alpha virt. eigenvalues -- 0.15917 0.18270 0.19429 0.19703 0.20441 Alpha virt. eigenvalues -- 0.20958 0.21099 0.23296 0.23361 0.24053 Alpha virt. eigenvalues -- 0.24190 0.25168 0.25513 0.26427 0.29124 Alpha virt. eigenvalues -- 0.29648 0.31226 0.31434 0.32271 0.32327 Alpha virt. eigenvalues -- 0.32914 0.34467 0.36287 0.37525 0.40712 Alpha virt. eigenvalues -- 0.40990 0.41422 0.43604 0.44707 0.46482 Alpha virt. eigenvalues -- 0.47337 0.49652 0.51486 0.53323 0.53352 Alpha virt. eigenvalues -- 0.53605 0.53801 0.55514 0.59846 0.60903 Alpha virt. eigenvalues -- 0.61096 0.63946 0.64478 0.64535 0.66613 Alpha virt. eigenvalues -- 0.68096 0.68836 0.70181 0.72471 0.75924 Alpha virt. eigenvalues -- 0.77005 0.77816 0.79671 0.80182 0.84537 Alpha virt. eigenvalues -- 0.86424 0.91979 0.95035 0.95722 0.97321 Alpha virt. eigenvalues -- 0.99342 0.99930 1.01254 1.04863 1.04906 Alpha virt. eigenvalues -- 1.08654 1.08677 1.08930 1.09735 1.10999 Alpha virt. eigenvalues -- 1.11695 1.14016 1.14488 1.15899 1.18694 Alpha virt. eigenvalues -- 1.23117 1.26412 1.27306 1.27792 1.28647 Alpha virt. eigenvalues -- 1.31698 1.33645 1.36445 1.39399 1.43273 Alpha virt. eigenvalues -- 1.43321 1.44769 1.47139 1.52042 1.54173 Alpha virt. eigenvalues -- 1.56622 1.56842 1.59290 1.62286 1.67053 Alpha virt. eigenvalues -- 1.67429 1.67761 1.69531 1.81015 1.81114 Alpha virt. eigenvalues -- 1.85457 1.88711 1.89972 1.91203 1.92856 Alpha virt. eigenvalues -- 1.94035 2.02524 2.03597 2.06373 2.14048 Alpha virt. eigenvalues -- 2.16894 2.18784 2.20580 2.21571 2.22805 Alpha virt. eigenvalues -- 2.24034 2.26602 2.31629 2.32114 2.32730 Alpha virt. eigenvalues -- 2.34661 2.36029 2.40298 2.42307 2.44780 Alpha virt. eigenvalues -- 2.45619 2.52914 2.53087 2.60099 2.62618 Alpha virt. eigenvalues -- 2.65426 2.65607 2.66267 2.71954 2.74351 Alpha virt. eigenvalues -- 2.80130 2.81947 2.84548 2.85669 2.86314 Alpha virt. eigenvalues -- 3.01420 3.03799 3.12309 3.15171 3.15280 Alpha virt. eigenvalues -- 3.23141 3.27602 3.27931 3.32172 3.33595 Alpha virt. eigenvalues -- 3.33783 3.34921 3.35382 3.40162 3.43413 Alpha virt. eigenvalues -- 3.44764 3.44775 3.46801 3.49273 3.53273 Alpha virt. eigenvalues -- 3.62885 3.66094 3.69858 3.70914 3.89421 Alpha virt. eigenvalues -- 3.89603 4.18874 4.18954 4.25201 4.26016 Alpha virt. eigenvalues -- 4.38458 4.38624 4.94910 4.97308 5.03695 Alpha virt. eigenvalues -- 5.04604 5.26152 5.27347 5.44299 5.45659 Alpha virt. eigenvalues -- 5.79159 5.84463 6.10337 6.12540 6.73397 Alpha virt. eigenvalues -- 6.75545 6.78000 6.85701 6.91315 6.96333 Alpha virt. eigenvalues -- 6.96911 6.97257 7.04452 7.05344 7.07191 Alpha virt. eigenvalues -- 7.08626 7.16077 7.21477 7.22235 7.24787 Alpha virt. eigenvalues -- 7.32457 7.36020 7.39495 7.48043 23.96934 Alpha virt. eigenvalues -- 23.97164 24.04473 24.06316 49.92758 49.96162 Alpha virt. eigenvalues -- 49.99771 49.99897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.636133 -0.216074 0.074541 -0.125651 0.024079 0.450007 2 C -0.216074 4.908018 0.345002 0.391247 -0.030350 -0.072239 3 O 0.074541 0.345002 8.216894 -0.099932 0.032286 -0.000507 4 O -0.125651 0.391247 -0.099932 8.146615 0.203752 0.005883 5 H 0.024079 -0.030350 0.032286 0.203752 0.252454 0.000023 6 H 0.450007 -0.072239 -0.000507 0.005883 0.000023 0.518183 7 H 0.378766 -0.012089 0.000984 0.000661 -0.000773 -0.024653 8 H 0.378766 -0.012089 0.000984 0.000661 -0.000773 -0.024653 9 C -0.015840 -0.020605 -0.007636 -0.007681 0.007088 0.000005 10 C -0.020605 0.047248 -0.021429 -0.005345 -0.014329 -0.000181 11 O -0.007636 -0.021429 -0.028874 0.013918 0.038610 0.000032 12 O -0.007681 -0.005345 0.013918 0.001183 -0.004452 0.000118 13 H 0.007088 -0.014329 0.038610 -0.004452 0.006361 -0.000236 14 H 0.000005 -0.000181 0.000032 0.000118 -0.000236 0.000000 15 H 0.000032 0.000309 0.000040 0.000037 -0.000001 -0.000000 16 H 0.000032 0.000309 0.000040 0.000037 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.378766 0.378766 -0.015840 -0.020605 -0.007636 -0.007681 2 C -0.012089 -0.012089 -0.020605 0.047248 -0.021429 -0.005345 3 O 0.000984 0.000984 -0.007636 -0.021429 -0.028874 0.013918 4 O 0.000661 0.000661 -0.007681 -0.005345 0.013918 0.001183 5 H -0.000773 -0.000773 0.007088 -0.014329 0.038610 -0.004452 6 H -0.024653 -0.024653 0.000005 -0.000181 0.000032 0.000118 7 H 0.533260 -0.024016 0.000032 0.000309 0.000040 0.000037 8 H -0.024016 0.533260 0.000032 0.000309 0.000040 0.000037 9 C 0.000032 0.000032 5.636133 -0.216074 0.074541 -0.125651 10 C 0.000309 0.000309 -0.216074 4.908018 0.345002 0.391247 11 O 0.000040 0.000040 0.074541 0.345002 8.216894 -0.099932 12 O 0.000037 0.000037 -0.125651 0.391247 -0.099932 8.146615 13 H -0.000001 -0.000001 0.024079 -0.030350 0.032286 0.203752 14 H -0.000000 -0.000000 0.450007 -0.072239 -0.000507 0.005883 15 H 0.000000 0.000000 0.378766 -0.012089 0.000984 0.000661 16 H 0.000000 0.000000 0.378766 -0.012089 0.000984 0.000661 13 14 15 16 1 C 0.007088 0.000005 0.000032 0.000032 2 C -0.014329 -0.000181 0.000309 0.000309 3 O 0.038610 0.000032 0.000040 0.000040 4 O -0.004452 0.000118 0.000037 0.000037 5 H 0.006361 -0.000236 -0.000001 -0.000001 6 H -0.000236 0.000000 -0.000000 -0.000000 7 H -0.000001 -0.000000 0.000000 0.000000 8 H -0.000001 -0.000000 0.000000 0.000000 9 C 0.024079 0.450007 0.378766 0.378766 10 C -0.030350 -0.072239 -0.012089 -0.012089 11 O 0.032286 -0.000507 0.000984 0.000984 12 O 0.203752 0.005883 0.000661 0.000661 13 H 0.252454 0.000023 -0.000773 -0.000773 14 H 0.000023 0.518183 -0.024653 -0.024653 15 H -0.000773 -0.024653 0.533260 -0.024016 16 H -0.000773 -0.024653 -0.024016 0.533260 Mulliken charges: 1 1 C -0.555963 2 C 0.712599 3 O -0.564953 4 O -0.521051 5 H 0.486263 6 H 0.148218 7 H 0.147443 8 H 0.147443 9 C -0.555963 10 C 0.712599 11 O -0.564953 12 O -0.521051 13 H 0.486263 14 H 0.148218 15 H 0.147443 16 H 0.147443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112859 2 C 0.712599 3 O -0.564953 4 O -0.034788 9 C -0.112859 10 C 0.712599 11 O -0.564953 12 O -0.034788 Electronic spatial extent (au): = 1446.0136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3616 YY= -32.6477 ZZ= -46.6243 XY= 0.3446 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4838 YY= 12.2302 ZZ= -1.7464 XY= 0.3446 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.2802 YYYY= -1386.5577 ZZZZ= -56.3955 XXXY= -12.6152 XXXZ= -0.0000 YYYX= -8.0388 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -317.9910 XXZZ= -50.5640 YYZZ= -260.2821 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.5905 N-N= 3.818325666563D+02 E-N=-1.839905094857D+03 KE= 4.567279747521D+02 Symmetry AG KE= 2.177900291688D+02 Symmetry BG KE= 1.032722285739D+01 Symmetry AU KE= 1.040461587086D+01 Symmetry BU KE= 2.182061068551D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527398 -0.000000000 0.000055756 2 6 0.000012461 0.000000000 0.000037188 3 8 0.000016663 -0.000000000 0.000022666 4 8 0.000008919 -0.000000000 -0.000014730 5 1 -0.000001090 0.000000000 -0.000010174 6 1 0.000115295 0.000000000 0.000114105 7 1 -0.000340075 0.000124940 -0.000105002 8 1 -0.000340075 -0.000124940 -0.000105002 9 6 -0.000527398 -0.000000000 -0.000055756 10 6 -0.000012461 -0.000000000 -0.000037188 11 8 -0.000016663 0.000000000 -0.000022666 12 8 -0.000008919 0.000000000 0.000014730 13 1 0.000001090 0.000000000 0.000010174 14 1 -0.000115295 0.000000000 -0.000114105 15 1 0.000340075 0.000124940 0.000105002 16 1 0.000340075 -0.000124940 0.000105002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527398 RMS 0.000157437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324039 RMS 0.000097696 Search for a local minimum. Step number 1 out of a maximum of 74 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 --- 0.00518 0.00744 0.00744 0.01209 0.01706 Eigenvalues --- 0.01894 0.01948 0.03090 0.03479 0.04699 Eigenvalues --- 0.05313 0.07382 0.07382 0.07564 0.07564 Eigenvalues --- 0.08170 0.09332 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21250 Eigenvalues --- 0.22986 0.25000 0.25000 0.32203 0.32203 Eigenvalues --- 0.34650 0.34650 0.34650 0.34650 0.35210 Eigenvalues --- 0.35210 0.44698 0.47064 0.60192 0.62051 Eigenvalues --- 0.89038 0.93041 RFO step: Lambda=-5.89543383D-06 EMin= 5.18220113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085217 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 4.48D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83773 0.00004 0.00000 0.00012 0.00012 2.83786 R2 2.05335 0.00007 0.00000 0.00020 0.00020 2.05355 R3 2.06248 0.00010 0.00000 0.00029 0.00029 2.06277 R4 2.06248 0.00010 0.00000 0.00029 0.00029 2.06277 R5 2.31562 0.00003 0.00000 0.00003 0.00003 2.31565 R6 2.49354 -0.00002 0.00000 -0.00003 -0.00003 2.49351 R7 3.12065 0.00000 0.00000 0.00003 0.00003 3.12068 R8 1.89649 -0.00001 0.00000 -0.00002 -0.00002 1.89648 R9 3.12065 0.00000 0.00000 0.00003 0.00003 3.12068 R10 2.83773 0.00004 0.00000 0.00012 0.00012 2.83786 R11 2.05335 0.00007 0.00000 0.00020 0.00020 2.05355 R12 2.06248 0.00010 0.00000 0.00029 0.00029 2.06277 R13 2.06248 0.00010 0.00000 0.00029 0.00029 2.06277 R14 2.31562 0.00003 0.00000 0.00003 0.00003 2.31565 R15 2.49354 -0.00002 0.00000 -0.00003 -0.00003 2.49351 R16 1.89649 -0.00001 0.00000 -0.00002 -0.00002 1.89648 A1 1.92058 -0.00014 0.00000 -0.00021 -0.00021 1.92037 A2 1.91221 0.00008 0.00000 0.00016 0.00016 1.91237 A3 1.91221 0.00008 0.00000 0.00016 0.00016 1.91237 A4 1.92075 0.00015 0.00000 0.00163 0.00163 1.92238 A5 1.92075 0.00015 0.00000 0.00163 0.00163 1.92238 A6 1.87683 -0.00032 0.00000 -0.00343 -0.00343 1.87340 A7 2.14365 0.00003 0.00000 0.00012 0.00012 2.14378 A8 1.97970 -0.00004 0.00000 -0.00015 -0.00015 1.97955 A9 2.15983 0.00000 0.00000 0.00002 0.00002 2.15986 A10 2.18269 0.00000 0.00000 0.00001 0.00001 2.18270 A11 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A12 1.92058 -0.00014 0.00000 -0.00021 -0.00021 1.92037 A13 1.91221 0.00008 0.00000 0.00016 0.00016 1.91237 A14 1.91221 0.00008 0.00000 0.00016 0.00016 1.91237 A15 1.92075 0.00015 0.00000 0.00163 0.00163 1.92238 A16 1.92075 0.00015 0.00000 0.00163 0.00163 1.92238 A17 1.87683 -0.00032 0.00000 -0.00343 -0.00343 1.87340 A18 2.14365 0.00003 0.00000 0.00012 0.00012 2.14378 A19 1.97970 -0.00004 0.00000 -0.00015 -0.00015 1.97955 A20 2.15983 0.00000 0.00000 0.00002 0.00002 2.15986 A21 2.18269 0.00000 0.00000 0.00001 0.00001 2.18270 A22 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A23 3.15273 -0.00000 0.00000 -0.00004 -0.00004 3.15269 A24 3.15273 -0.00000 0.00000 -0.00003 -0.00004 3.15269 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 2.11405 0.00015 0.00000 0.00199 0.00199 2.11604 D4 -1.02754 0.00015 0.00000 0.00199 0.00199 -1.02555 D5 -2.11405 -0.00015 0.00000 -0.00199 -0.00199 -2.11604 D6 1.02754 -0.00015 0.00000 -0.00199 -0.00199 1.02555 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 2.11405 0.00015 0.00000 0.00199 0.00199 2.11604 D16 -1.02754 0.00015 0.00000 0.00199 0.00199 -1.02555 D17 -2.11405 -0.00015 0.00000 -0.00199 -0.00199 -2.11604 D18 1.02754 -0.00015 0.00000 -0.00199 -0.00199 1.02555 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.002138 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-2.947349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000619 -0.000000 -0.000050 2 6 0 0.000447 -0.000000 1.501680 3 8 0 1.030052 -0.000000 2.166130 4 8 0 -1.210415 0.000000 2.026003 5 1 0 -1.160346 0.000000 3.028325 6 1 0 1.021630 -0.000000 -0.372121 7 1 0 -0.532751 -0.879377 -0.365749 8 1 0 -0.532751 0.879377 -0.365749 9 6 0 -0.066838 0.000000 6.844656 10 6 0 -0.066666 0.000000 5.342926 11 8 0 -1.096271 0.000000 4.678476 12 8 0 1.144196 -0.000000 4.818603 13 1 0 1.094127 -0.000000 3.816281 14 1 0 -1.087849 0.000000 7.216727 15 1 0 0.466532 -0.879377 7.210356 16 1 0 0.466532 0.879377 7.210356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501731 0.000000 3 O 2.398347 1.225390 0.000000 4 O 2.360401 1.319508 2.244845 0.000000 5 H 3.243285 1.917833 2.353980 1.003572 0.000000 6 H 1.086692 2.133998 2.538265 3.276129 4.040304 7 H 1.091569 2.131877 3.102591 2.636856 3.561871 8 H 1.091569 2.131877 3.102591 2.636856 3.561871 9 C 6.845039 5.343400 4.805390 4.952493 3.969905 10 C 5.343400 3.841831 3.360777 3.508581 2.559983 11 O 4.805390 3.360777 3.291372 2.654928 1.651394 12 O 4.952493 3.508581 2.654928 3.652782 2.918221 13 H 3.969905 2.559983 1.651394 2.918221 2.388205 14 H 7.298400 5.817744 5.476681 5.192171 4.189029 15 H 7.278759 5.794783 5.151220 5.519327 4.572681 16 H 7.278759 5.794783 5.151220 5.519327 4.572681 6 7 8 9 10 6 H 0.000000 7 H 1.785901 0.000000 8 H 1.785901 1.758754 0.000000 9 C 7.298400 7.278759 7.278759 0.000000 10 C 5.817744 5.794783 5.794783 1.501731 0.000000 11 O 5.476681 5.151220 5.151220 2.398347 1.225390 12 O 5.192171 5.519327 5.519327 2.360401 1.319508 13 H 4.189029 4.572681 4.572681 3.243285 1.917833 14 H 7.876581 7.653456 7.653456 1.086692 2.133998 15 H 7.653456 7.641723 7.841502 1.091569 2.131877 16 H 7.653456 7.841502 7.641723 1.091569 2.131877 11 12 13 14 15 11 O 0.000000 12 O 2.244845 0.000000 13 H 2.353980 1.003572 0.000000 14 H 2.538265 3.276129 4.040304 0.000000 15 H 3.102591 2.636856 3.561871 1.785901 0.000000 16 H 3.102591 2.636856 3.561871 1.785901 1.758754 16 16 H 0.000000 Stoichiometry C4H8O4 Framework group C2H[SGH(C4H4O4),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033336 3.422357 0.000000 2 6 0 -0.033336 1.920626 0.000000 3 8 0 -1.063017 1.256295 -0.000000 4 8 0 1.177466 1.396165 0.000000 5 1 0 1.127282 0.393848 0.000000 6 1 0 -1.054304 3.794545 -0.000000 7 1 0 0.500075 3.787995 0.879377 8 1 0 0.500075 3.787995 -0.879377 9 6 0 0.033336 -3.422357 0.000000 10 6 0 0.033336 -1.920626 -0.000000 11 8 0 1.063017 -1.256295 -0.000000 12 8 0 -1.177466 -1.396165 0.000000 13 1 0 -1.127282 -0.393848 0.000000 14 1 0 1.054304 -3.794545 -0.000000 15 1 0 -0.500075 -3.787995 0.879377 16 1 0 -0.500075 -3.787995 -0.879377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6526910 0.8822169 0.7703697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of AG symmetry. There are 40 symmetry adapted cartesian basis functions of BG symmetry. There are 40 symmetry adapted cartesian basis functions of AU symmetry. There are 100 symmetry adapted cartesian basis functions of BU symmetry. There are 92 symmetry adapted basis functions of AG symmetry. There are 40 symmetry adapted basis functions of BG symmetry. There are 40 symmetry adapted basis functions of AU symmetry. There are 92 symmetry adapted basis functions of BU symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.8263241835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.32D-05 NBF= 92 40 40 92 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 40 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385752/Gau-145566.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000010 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=768704823. 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) = -458.365193323 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0036 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 0.000248483 -0.000000000 0.000024562 2 6 -0.000021975 -0.000000000 -0.000015772 3 8 -0.000005049 -0.000000000 -0.000025857 4 8 -0.000005276 -0.000000000 0.000018734 5 1 -0.000003206 0.000000000 -0.000010034 6 1 -0.000034452 -0.000000000 0.000036238 7 1 -0.000089336 0.000026405 -0.000018035 8 1 -0.000089336 -0.000026405 -0.000018035 9 6 -0.000248483 -0.000000000 -0.000024562 10 6 0.000021975 -0.000000000 0.000015772 11 8 0.000005049 -0.000000000 0.000025857 12 8 0.000005276 0.000000000 -0.000018734 13 1 0.000003206 -0.000000000 0.000010034 14 1 0.000034452 0.000000000 -0.000036238 15 1 0.000089336 0.000026405 0.000018035 16 1 0.000089336 -0.000026405 0.000018035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248483 RMS 0.000059431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072864 RMS 0.000026068 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-2.95D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-03 DXNew= 5.0454D-01 2.4440D-02 Trust test= 1.24D+00 RLast= 8.15D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00518 0.00744 0.00744 0.01209 0.01706 Eigenvalues --- 0.01894 0.01948 0.03090 0.03479 0.04699 Eigenvalues --- 0.05307 0.05644 0.07376 0.07376 0.07569 Eigenvalues --- 0.08171 0.09332 0.15893 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.21251 Eigenvalues --- 0.22985 0.25000 0.25283 0.32203 0.32330 Eigenvalues --- 0.34427 0.34650 0.34650 0.34650 0.35210 Eigenvalues --- 0.35716 0.44698 0.47063 0.60192 0.62081 Eigenvalues --- 0.89038 0.93103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.80246620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36825 -0.36825 Iteration 1 RMS(Cart)= 0.00027360 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.12D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83786 -0.00002 0.00005 -0.00014 -0.00010 2.83776 R2 2.05355 -0.00004 0.00007 -0.00024 -0.00016 2.05339 R3 2.06277 0.00003 0.00011 0.00001 0.00011 2.06288 R4 2.06277 0.00003 0.00011 0.00001 0.00011 2.06288 R5 2.31565 -0.00002 0.00001 -0.00003 -0.00002 2.31563 R6 2.49351 0.00001 -0.00001 0.00004 0.00003 2.49353 R7 3.12068 0.00000 0.00001 0.00005 0.00007 3.12075 R8 1.89648 -0.00001 -0.00001 -0.00001 -0.00002 1.89646 R9 3.12068 0.00000 0.00001 0.00006 0.00007 3.12075 R10 2.83786 -0.00002 0.00005 -0.00014 -0.00010 2.83776 R11 2.05355 -0.00004 0.00007 -0.00024 -0.00016 2.05339 R12 2.06277 0.00003 0.00011 0.00001 0.00011 2.06288 R13 2.06277 0.00003 0.00011 0.00001 0.00011 2.06288 R14 2.31565 -0.00002 0.00001 -0.00003 -0.00002 2.31563 R15 2.49351 0.00001 -0.00001 0.00004 0.00003 2.49353 R16 1.89648 -0.00001 -0.00001 -0.00001 -0.00002 1.89646 A1 1.92037 -0.00001 -0.00008 0.00027 0.00019 1.92056 A2 1.91237 0.00000 0.00006 -0.00016 -0.00010 1.91226 A3 1.91237 0.00000 0.00006 -0.00016 -0.00010 1.91226 A4 1.92238 0.00004 0.00060 -0.00001 0.00059 1.92297 A5 1.92238 0.00004 0.00060 -0.00001 0.00059 1.92297 A6 1.87340 -0.00007 -0.00126 0.00006 -0.00120 1.87220 A7 2.14378 -0.00003 0.00005 -0.00021 -0.00016 2.14361 A8 1.97955 0.00003 -0.00005 0.00018 0.00013 1.97968 A9 2.15986 0.00000 0.00001 0.00003 0.00004 2.15989 A10 2.18270 -0.00000 0.00001 0.00000 0.00001 2.18271 A11 1.92953 0.00000 -0.00000 0.00004 0.00003 1.92956 A12 1.92037 -0.00001 -0.00008 0.00027 0.00019 1.92056 A13 1.91237 0.00000 0.00006 -0.00016 -0.00010 1.91226 A14 1.91237 0.00000 0.00006 -0.00016 -0.00010 1.91226 A15 1.92238 0.00004 0.00060 -0.00001 0.00059 1.92297 A16 1.92238 0.00004 0.00060 -0.00001 0.00059 1.92297 A17 1.87340 -0.00007 -0.00126 0.00006 -0.00120 1.87220 A18 2.14378 -0.00003 0.00005 -0.00021 -0.00016 2.14361 A19 1.97955 0.00003 -0.00005 0.00018 0.00013 1.97968 A20 2.15986 0.00000 0.00001 0.00003 0.00004 2.15989 A21 2.18270 -0.00000 0.00001 0.00001 0.00001 2.18271 A22 1.92953 0.00000 -0.00000 0.00003 0.00003 1.92956 A23 3.15269 -0.00000 -0.00001 -0.00007 -0.00008 3.15261 A24 3.15269 -0.00000 -0.00001 -0.00006 -0.00008 3.15261 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 2.11604 0.00004 0.00073 0.00006 0.00079 2.11683 D4 -1.02555 0.00004 0.00073 0.00006 0.00079 -1.02477 D5 -2.11604 -0.00004 -0.00073 -0.00006 -0.00079 -2.11683 D6 1.02555 -0.00004 -0.00073 -0.00006 -0.00079 1.02477 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 2.11604 0.00004 0.00073 0.00006 0.00079 2.11683 D16 -1.02555 0.00004 0.00073 0.00006 0.00079 -1.02477 D17 -2.11604 -0.00004 -0.00073 -0.00006 -0.00079 -2.11683 D18 1.02555 -0.00004 -0.00073 -0.00006 -0.00079 1.02477 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.901144D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2254 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3195 -DE/DX = 0.0 ! ! R7 R(3,13) 1.6514 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0036 -DE/DX = 0.0 ! ! R9 R(5,11) 1.6514 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5017 -DE/DX = 0.0 ! ! R11 R(9,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,15) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0916 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2254 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3195 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.029 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5705 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5705 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1443 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.1443 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3381 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 122.8294 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.4199 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.7507 -DE/DX = 0.0 ! ! A10 A(2,3,13) 125.0596 -DE/DX = 0.0 ! ! A11 A(2,4,5) 110.5536 -DE/DX = 0.0 ! ! A12 A(10,9,14) 110.029 -DE/DX = 0.0 ! ! A13 A(10,9,15) 109.5705 -DE/DX = 0.0 ! ! A14 A(10,9,16) 109.5705 -DE/DX = 0.0 ! ! A15 A(14,9,15) 110.1443 -DE/DX = 0.0 ! ! A16 A(14,9,16) 110.1443 -DE/DX = 0.0 ! ! A17 A(15,9,16) 107.3381 -DE/DX = -0.0001 ! ! A18 A(9,10,11) 122.8294 -DE/DX = 0.0 ! ! A19 A(9,10,12) 113.4199 -DE/DX = 0.0 ! ! A20 A(11,10,12) 123.7507 -DE/DX = 0.0 ! ! A21 A(5,11,10) 125.0596 -DE/DX = 0.0 ! ! A22 A(10,12,13) 110.5536 -DE/DX = 0.0 ! ! A23 L(4,5,11,3,-1) 180.636 -DE/DX = 0.0 ! ! A24 L(3,13,12,5,-1) 180.636 -DE/DX = 0.0 ! ! A25 L(4,5,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(3,13,12,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 121.2401 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -58.7599 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -121.2401 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 58.7599 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D8 D(4,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,12,10) 0.0 -DE/DX = 0.0 ! ! D12 D(2,4,11,10) 0.0 -DE/DX = 0.0 ! ! D13 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D14 D(14,9,10,12) 180.0 -DE/DX = 0.0 ! ! D15 D(15,9,10,11) 121.2401 -DE/DX = 0.0 ! ! D16 D(15,9,10,12) -58.7599 -DE/DX = 0.0 ! ! D17 D(16,9,10,11) -121.2401 -DE/DX = 0.0 ! ! D18 D(16,9,10,12) 58.7599 -DE/DX = 0.0 ! ! D19 D(9,10,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,10,11,5) 0.0 -DE/DX = 0.0 ! ! D21 D(9,10,12,13) 180.0 -DE/DX = 0.0 ! ! D22 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000619 -0.000000 -0.000050 2 6 0 0.000447 -0.000000 1.501680 3 8 0 1.030052 -0.000000 2.166130 4 8 0 -1.210415 0.000000 2.026003 5 1 0 -1.160346 0.000000 3.028325 6 1 0 1.021630 -0.000000 -0.372121 7 1 0 -0.532751 -0.879377 -0.365749 8 1 0 -0.532751 0.879377 -0.365749 9 6 0 -0.066838 0.000000 6.844656 10 6 0 -0.066666 0.000000 5.342926 11 8 0 -1.096271 0.000000 4.678476 12 8 0 1.144196 -0.000000 4.818603 13 1 0 1.094127 -0.000000 3.816281 14 1 0 -1.087849 0.000000 7.216727 15 1 0 0.466532 -0.879377 7.210356 16 1 0 0.466532 0.879377 7.210356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501731 0.000000 3 O 2.398347 1.225390 0.000000 4 O 2.360401 1.319508 2.244845 0.000000 5 H 3.243285 1.917833 2.353980 1.003572 0.000000 6 H 1.086692 2.133998 2.538265 3.276129 4.040304 7 H 1.091569 2.131877 3.102591 2.636856 3.561871 8 H 1.091569 2.131877 3.102591 2.636856 3.561871 9 C 6.845039 5.343400 4.805390 4.952493 3.969905 10 C 5.343400 3.841831 3.360777 3.508581 2.559983 11 O 4.805390 3.360777 3.291372 2.654928 1.651394 12 O 4.952493 3.508581 2.654928 3.652782 2.918221 13 H 3.969905 2.559983 1.651394 2.918221 2.388205 14 H 7.298400 5.817744 5.476681 5.192171 4.189029 15 H 7.278759 5.794783 5.151220 5.519327 4.572681 16 H 7.278759 5.794783 5.151220 5.519327 4.572681 6 7 8 9 10 6 H 0.000000 7 H 1.785901 0.000000 8 H 1.785901 1.758754 0.000000 9 C 7.298400 7.278759 7.278759 0.000000 10 C 5.817744 5.794783 5.794783 1.501731 0.000000 11 O 5.476681 5.151220 5.151220 2.398347 1.225390 12 O 5.192171 5.519327 5.519327 2.360401 1.319508 13 H 4.189029 4.572681 4.572681 3.243285 1.917833 14 H 7.876581 7.653456 7.653456 1.086692 2.133998 15 H 7.653456 7.641723 7.841502 1.091569 2.131877 16 H 7.653456 7.841502 7.641723 1.091569 2.131877 11 12 13 14 15 11 O 0.000000 12 O 2.244845 0.000000 13 H 2.353980 1.003572 0.000000 14 H 2.538265 3.276129 4.040304 0.000000 15 H 3.102591 2.636856 3.561871 1.785901 0.000000 16 H 3.102591 2.636856 3.561871 1.785901 1.758754 16 16 H 0.000000 Stoichiometry C4H8O4 Framework group C2H[SGH(C4H4O4),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033336 3.422357 0.000000 2 6 0 -0.033336 1.920626 0.000000 3 8 0 -1.063017 1.256295 -0.000000 4 8 0 1.177466 1.396165 0.000000 5 1 0 1.127282 0.393848 0.000000 6 1 0 -1.054304 3.794545 -0.000000 7 1 0 0.500075 3.787995 0.879377 8 1 0 0.500075 3.787995 -0.879377 9 6 0 0.033336 -3.422357 0.000000 10 6 0 0.033336 -1.920626 0.000000 11 8 0 1.063017 -1.256295 0.000000 12 8 0 -1.177466 -1.396165 -0.000000 13 1 0 -1.127282 -0.393848 -0.000000 14 1 0 1.054304 -3.794545 0.000000 15 1 0 -0.500075 -3.787995 0.879377 16 1 0 -0.500075 -3.787995 -0.879377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6526910 0.8822169 0.7703697 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16657 -19.16656 -19.13122 -19.13122 -10.32288 Alpha occ. eigenvalues -- -10.32287 -10.18841 -10.18841 -1.12505 -1.11376 Alpha occ. eigenvalues -- -1.03670 -1.02413 -0.77287 -0.76496 -0.63175 Alpha occ. eigenvalues -- -0.61825 -0.53843 -0.50136 -0.49343 -0.48767 Alpha occ. eigenvalues -- -0.48596 -0.48133 -0.42570 -0.42241 -0.41756 Alpha occ. eigenvalues -- -0.40622 -0.40153 -0.38187 -0.34191 -0.33090 Alpha occ. eigenvalues -- -0.30730 -0.29802 Alpha virt. eigenvalues -- -0.01998 -0.00864 -0.00039 0.00956 0.03762 Alpha virt. eigenvalues -- 0.04557 0.04636 0.05315 0.05386 0.05494 Alpha virt. eigenvalues -- 0.07160 0.08122 0.08996 0.12082 0.12165 Alpha virt. eigenvalues -- 0.12641 0.13209 0.13874 0.14077 0.14993 Alpha virt. eigenvalues -- 0.15919 0.18270 0.19427 0.19697 0.20444 Alpha virt. eigenvalues -- 0.20958 0.21099 0.23289 0.23364 0.24047 Alpha virt. eigenvalues -- 0.24190 0.25163 0.25511 0.26428 0.29125 Alpha virt. eigenvalues -- 0.29639 0.31226 0.31429 0.32273 0.32339 Alpha virt. eigenvalues -- 0.32919 0.34466 0.36290 0.37527 0.40704 Alpha virt. eigenvalues -- 0.40984 0.41420 0.43614 0.44713 0.46472 Alpha virt. eigenvalues -- 0.47342 0.49657 0.51477 0.53335 0.53337 Alpha virt. eigenvalues -- 0.53613 0.53802 0.55488 0.59846 0.60918 Alpha virt. eigenvalues -- 0.61108 0.63948 0.64485 0.64544 0.66606 Alpha virt. eigenvalues -- 0.68091 0.68835 0.70178 0.72471 0.75922 Alpha virt. eigenvalues -- 0.76991 0.77819 0.79669 0.80167 0.84515 Alpha virt. eigenvalues -- 0.86411 0.91979 0.95037 0.95723 0.97333 Alpha virt. eigenvalues -- 0.99337 0.99928 1.01264 1.04866 1.04915 Alpha virt. eigenvalues -- 1.08656 1.08671 1.08931 1.09736 1.10994 Alpha virt. eigenvalues -- 1.11697 1.14019 1.14481 1.15895 1.18690 Alpha virt. eigenvalues -- 1.23117 1.26399 1.27305 1.27793 1.28650 Alpha virt. eigenvalues -- 1.31695 1.33631 1.36442 1.39391 1.43294 Alpha virt. eigenvalues -- 1.43352 1.44748 1.47130 1.52039 1.54164 Alpha virt. eigenvalues -- 1.56612 1.56843 1.59284 1.62284 1.67055 Alpha virt. eigenvalues -- 1.67404 1.67759 1.69516 1.81010 1.81098 Alpha virt. eigenvalues -- 1.85532 1.88767 1.89970 1.91202 1.92869 Alpha virt. eigenvalues -- 1.94020 2.02491 2.03571 2.06386 2.14027 Alpha virt. eigenvalues -- 2.16861 2.18798 2.20606 2.21577 2.22749 Alpha virt. eigenvalues -- 2.23973 2.26593 2.31617 2.32138 2.32718 Alpha virt. eigenvalues -- 2.34536 2.35906 2.40317 2.42405 2.44916 Alpha virt. eigenvalues -- 2.45722 2.52925 2.53080 2.60110 2.62614 Alpha virt. eigenvalues -- 2.65467 2.65642 2.66221 2.71901 2.74365 Alpha virt. eigenvalues -- 2.80116 2.81917 2.84515 2.85670 2.86317 Alpha virt. eigenvalues -- 3.01423 3.03793 3.12309 3.15148 3.15261 Alpha virt. eigenvalues -- 3.23161 3.27600 3.27927 3.32162 3.33596 Alpha virt. eigenvalues -- 3.33783 3.34913 3.35386 3.40151 3.43420 Alpha virt. eigenvalues -- 3.44782 3.44794 3.46804 3.49297 3.53269 Alpha virt. eigenvalues -- 3.62879 3.66081 3.69842 3.70879 3.89413 Alpha virt. eigenvalues -- 3.89598 4.18779 4.18859 4.25246 4.26072 Alpha virt. eigenvalues -- 4.38430 4.38588 4.94910 4.97306 5.03697 Alpha virt. eigenvalues -- 5.04605 5.26139 5.27333 5.44310 5.45668 Alpha virt. eigenvalues -- 5.79168 5.84464 6.10339 6.12539 6.73397 Alpha virt. eigenvalues -- 6.75546 6.77998 6.85700 6.91313 6.96331 Alpha virt. eigenvalues -- 6.96908 6.97256 7.04454 7.05348 7.07193 Alpha virt. eigenvalues -- 7.08629 7.16080 7.21478 7.22234 7.24786 Alpha virt. eigenvalues -- 7.32458 7.36019 7.39494 7.48044 23.96911 Alpha virt. eigenvalues -- 23.97141 24.04446 24.06292 49.92758 49.96164 Alpha virt. eigenvalues -- 49.99768 49.99896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.637636 -0.216705 0.074526 -0.125620 0.024066 0.449954 2 C -0.216705 4.907943 0.345049 0.391112 -0.030318 -0.072270 3 O 0.074526 0.345049 8.216939 -0.099974 0.032315 -0.000458 4 O -0.125620 0.391112 -0.099974 8.146848 0.203745 0.005890 5 H 0.024066 -0.030318 0.032315 0.203745 0.252454 0.000021 6 H 0.449954 -0.072270 -0.000458 0.005890 0.000021 0.518063 7 H 0.378894 -0.012221 0.000978 0.000656 -0.000771 -0.024550 8 H 0.378894 -0.012221 0.000978 0.000656 -0.000771 -0.024550 9 C -0.015833 -0.020625 -0.007622 -0.007692 0.007089 0.000005 10 C -0.020625 0.047248 -0.021446 -0.005327 -0.014334 -0.000181 11 O -0.007622 -0.021446 -0.028888 0.013947 0.038569 0.000033 12 O -0.007692 -0.005327 0.013947 0.001174 -0.004438 0.000118 13 H 0.007089 -0.014334 0.038569 -0.004438 0.006345 -0.000236 14 H 0.000005 -0.000181 0.000033 0.000118 -0.000236 0.000000 15 H 0.000032 0.000307 0.000040 0.000037 -0.000001 -0.000000 16 H 0.000032 0.000307 0.000040 0.000037 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.378894 0.378894 -0.015833 -0.020625 -0.007622 -0.007692 2 C -0.012221 -0.012221 -0.020625 0.047248 -0.021446 -0.005327 3 O 0.000978 0.000978 -0.007622 -0.021446 -0.028888 0.013947 4 O 0.000656 0.000656 -0.007692 -0.005327 0.013947 0.001174 5 H -0.000771 -0.000771 0.007089 -0.014334 0.038569 -0.004438 6 H -0.024550 -0.024550 0.000005 -0.000181 0.000033 0.000118 7 H 0.533270 -0.024226 0.000032 0.000307 0.000040 0.000037 8 H -0.024226 0.533270 0.000032 0.000307 0.000040 0.000037 9 C 0.000032 0.000032 5.637636 -0.216705 0.074526 -0.125620 10 C 0.000307 0.000307 -0.216705 4.907943 0.345049 0.391112 11 O 0.000040 0.000040 0.074526 0.345049 8.216939 -0.099974 12 O 0.000037 0.000037 -0.125620 0.391112 -0.099974 8.146848 13 H -0.000001 -0.000001 0.024066 -0.030318 0.032315 0.203745 14 H -0.000000 -0.000000 0.449954 -0.072270 -0.000458 0.005890 15 H 0.000000 0.000000 0.378894 -0.012221 0.000978 0.000656 16 H 0.000000 0.000000 0.378894 -0.012221 0.000978 0.000656 13 14 15 16 1 C 0.007089 0.000005 0.000032 0.000032 2 C -0.014334 -0.000181 0.000307 0.000307 3 O 0.038569 0.000033 0.000040 0.000040 4 O -0.004438 0.000118 0.000037 0.000037 5 H 0.006345 -0.000236 -0.000001 -0.000001 6 H -0.000236 0.000000 -0.000000 -0.000000 7 H -0.000001 -0.000000 0.000000 0.000000 8 H -0.000001 -0.000000 0.000000 0.000000 9 C 0.024066 0.449954 0.378894 0.378894 10 C -0.030318 -0.072270 -0.012221 -0.012221 11 O 0.032315 -0.000458 0.000978 0.000978 12 O 0.203745 0.005890 0.000656 0.000656 13 H 0.252454 0.000021 -0.000771 -0.000771 14 H 0.000021 0.518063 -0.024550 -0.024550 15 H -0.000771 -0.024550 0.533270 -0.024226 16 H -0.000771 -0.024550 -0.024226 0.533270 Mulliken charges: 1 1 C -0.557031 2 C 0.713682 3 O -0.565023 4 O -0.521168 5 H 0.486268 6 H 0.148162 7 H 0.147555 8 H 0.147555 9 C -0.557031 10 C 0.713682 11 O -0.565023 12 O -0.521168 13 H 0.486268 14 H 0.148162 15 H 0.147555 16 H 0.147555 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113760 2 C 0.713682 3 O -0.565023 4 O -0.034900 9 C -0.113760 10 C 0.713682 11 O -0.565023 12 O -0.034900 Electronic spatial extent (au): = 1446.0560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3506 YY= -32.6424 ZZ= -46.6374 XY= 0.3605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4738 YY= 12.2344 ZZ= -1.7606 XY= 0.3605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.2933 YYYY= -1386.5269 ZZZZ= -56.4027 XXXY= -12.6050 XXXZ= 0.0000 YYYX= -7.7282 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.8384 XXZZ= -50.5609 YYZZ= -260.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5955 N-N= 3.818263241835D+02 E-N=-1.839891585429D+03 KE= 4.567265602803D+02 Symmetry AG KE= 2.177892862345D+02 Symmetry BG KE= 1.032727838320D+01 Symmetry AU KE= 1.040465008408D+01 Symmetry BU KE= 2.182053455785D+02 B after Tr= -0.000872 0.000000 -0.000008 Rot= 1.000000 -0.000000 -0.000067 -0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 O,10,B10,9,A9,1,D8,0 O,10,B11,9,A10,11,D9,0 H,12,B12,10,A11,9,D10,0 H,9,B13,10,A12,11,D11,0 H,9,B14,10,A13,11,D12,0 H,9,B15,10,A14,11,D13,0 Variables: B1=1.50173061 B2=1.22538967 B3=1.31950773 B4=1.00357241 B5=1.08669236 B6=1.09156885 B7=1.09156885 B8=6.84503886 B9=1.50173061 B10=1.22538967 B11=1.31950773 B12=1.00357241 B13=1.08669236 B14=1.09156885 B15=1.09156885 A1=122.82938025 A2=113.41993777 A3=110.55364822 A4=110.02903278 A5=109.57045634 A6=109.57045634 A7=0.55808234 A8=0.55808234 A9=122.82938025 A10=113.41993777 A11=110.55364822 A12=110.02903278 A13=109.57045634 A14=109.57045634 D1=180. D2=180. D3=0. D4=121.24011293 D5=-121.24011293 D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=121.24011293 D13=-121.24011293 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O4\ESSELMAN\13-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8O4 acetic acid dimer C2h\ \0,1\C,0.0006188922,0.,-0.0000501348\C,0.0004468001,0.,1.5016804688\O, 1.0300517781,0.,2.1661301982\O,-1.2104151843,0.,2.0260027892\H,-1.1603 460799,0.,3.0283254273\H,1.0216298623,0.,-0.3721211996\H,-0.5327505567 ,-0.8793768222,-0.3657494582\H,-0.5327505567,0.8793768222,-0.365749458 2\C,-0.0668376692,0.,6.8446563274\C,-0.0666655771,0.,5.3429257238\O,-1 .0962705551,0.,4.6784759944\O,1.1441964073,0.,4.8186034035\H,1.0941273 029,0.,3.8162807654\H,-1.0878486393,0.,7.2167273923\H,0.4665317797,-0. 8793768222,7.2103556509\H,0.4665317797,0.8793768222,7.2103556509\\Vers ion=ES64L-G16RevC.01\State=1-AG\HF=-458.3651933\RMSD=3.972e-09\RMSF=5. 943e-05\Dipole=0.,0.,0.\Quadrupole=-7.7870906,-1.3089749,9.0960655,0., 0.2661029,0.\PG=C02H [SGH(C4H4O4),X(H4)]\\@ The archive entry for this job was punched. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.9 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 08:00:28 2026. 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-1704971/385752/Gau-145566.chk" ---------------------------- C4H8O4 acetic acid dimer C2h ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0006188922,0.,-0.0000501348 C,0,0.0004468001,0.,1.5016804688 O,0,1.0300517781,0.,2.1661301982 O,0,-1.2104151843,0.,2.0260027892 H,0,-1.1603460799,0.,3.0283254273 H,0,1.0216298623,0.,-0.3721211996 H,0,-0.5327505567,-0.8793768222,-0.3657494582 H,0,-0.5327505567,0.8793768222,-0.3657494582 C,0,-0.0668376692,0.,6.8446563274 C,0,-0.0666655771,0.,5.3429257238 O,0,-1.0962705551,0.,4.6784759944 O,0,1.1441964073,0.,4.8186034035 H,0,1.0941273029,0.,3.8162807654 H,0,-1.0878486393,0.,7.2167273923 H,0,0.4665317797,-0.8793768222,7.2103556509 H,0,0.4665317797,0.8793768222,7.2103556509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2254 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3195 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.6514 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0036 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.6514 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5017 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2254 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3195 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.029 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5705 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.5705 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.1443 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.1443 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.3381 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.8294 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 113.4199 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 123.7507 calculate D2E/DX2 analytically ! ! A10 A(2,3,13) 125.0596 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 110.5536 calculate D2E/DX2 analytically ! ! A12 A(10,9,14) 110.029 calculate D2E/DX2 analytically ! ! A13 A(10,9,15) 109.5705 calculate D2E/DX2 analytically ! ! A14 A(10,9,16) 109.5705 calculate D2E/DX2 analytically ! ! A15 A(14,9,15) 110.1443 calculate D2E/DX2 analytically ! ! A16 A(14,9,16) 110.1443 calculate D2E/DX2 analytically ! ! A17 A(15,9,16) 107.3381 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 122.8294 calculate D2E/DX2 analytically ! ! A19 A(9,10,12) 113.4199 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 123.7507 calculate D2E/DX2 analytically ! ! A21 A(5,11,10) 125.0596 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 110.5536 calculate D2E/DX2 analytically ! ! A23 L(4,5,11,3,-1) 180.636 calculate D2E/DX2 analytically ! ! A24 L(3,13,12,5,-1) 180.636 calculate D2E/DX2 analytically ! ! A25 L(4,5,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(3,13,12,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 121.2401 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -58.7599 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -121.2401 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) 58.7599 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,12,10) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D14 D(14,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(15,9,10,11) 121.2401 calculate D2E/DX2 analytically ! ! D16 D(15,9,10,12) -58.7599 calculate D2E/DX2 analytically ! ! D17 D(16,9,10,11) -121.2401 calculate D2E/DX2 analytically ! ! D18 D(16,9,10,12) 58.7599 calculate D2E/DX2 analytically ! ! D19 D(9,10,11,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,10,11,5) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D22 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000619 -0.000000 -0.000050 2 6 0 0.000447 -0.000000 1.501680 3 8 0 1.030052 -0.000000 2.166130 4 8 0 -1.210415 0.000000 2.026003 5 1 0 -1.160346 0.000000 3.028325 6 1 0 1.021630 -0.000000 -0.372121 7 1 0 -0.532751 -0.879377 -0.365749 8 1 0 -0.532751 0.879377 -0.365749 9 6 0 -0.066838 0.000000 6.844656 10 6 0 -0.066666 0.000000 5.342926 11 8 0 -1.096271 0.000000 4.678476 12 8 0 1.144196 -0.000000 4.818603 13 1 0 1.094127 -0.000000 3.816281 14 1 0 -1.087849 0.000000 7.216727 15 1 0 0.466532 -0.879377 7.210356 16 1 0 0.466532 0.879377 7.210356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501731 0.000000 3 O 2.398347 1.225390 0.000000 4 O 2.360401 1.319508 2.244845 0.000000 5 H 3.243285 1.917833 2.353980 1.003572 0.000000 6 H 1.086692 2.133998 2.538265 3.276129 4.040304 7 H 1.091569 2.131877 3.102591 2.636856 3.561871 8 H 1.091569 2.131877 3.102591 2.636856 3.561871 9 C 6.845039 5.343400 4.805390 4.952493 3.969905 10 C 5.343400 3.841831 3.360777 3.508581 2.559983 11 O 4.805390 3.360777 3.291372 2.654928 1.651394 12 O 4.952493 3.508581 2.654928 3.652782 2.918221 13 H 3.969905 2.559983 1.651394 2.918221 2.388205 14 H 7.298400 5.817744 5.476681 5.192171 4.189029 15 H 7.278759 5.794783 5.151220 5.519327 4.572681 16 H 7.278759 5.794783 5.151220 5.519327 4.572681 6 7 8 9 10 6 H 0.000000 7 H 1.785901 0.000000 8 H 1.785901 1.758754 0.000000 9 C 7.298400 7.278759 7.278759 0.000000 10 C 5.817744 5.794783 5.794783 1.501731 0.000000 11 O 5.476681 5.151220 5.151220 2.398347 1.225390 12 O 5.192171 5.519327 5.519327 2.360401 1.319508 13 H 4.189029 4.572681 4.572681 3.243285 1.917833 14 H 7.876581 7.653456 7.653456 1.086692 2.133998 15 H 7.653456 7.641723 7.841502 1.091569 2.131877 16 H 7.653456 7.841502 7.641723 1.091569 2.131877 11 12 13 14 15 11 O 0.000000 12 O 2.244845 0.000000 13 H 2.353980 1.003572 0.000000 14 H 2.538265 3.276129 4.040304 0.000000 15 H 3.102591 2.636856 3.561871 1.785901 0.000000 16 H 3.102591 2.636856 3.561871 1.785901 1.758754 16 16 H 0.000000 Stoichiometry C4H8O4 Framework group C2H[SGH(C4H4O4),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033336 3.422357 0.000000 2 6 0 -0.033336 1.920626 0.000000 3 8 0 -1.063017 1.256295 -0.000000 4 8 0 1.177466 1.396165 0.000000 5 1 0 1.127282 0.393848 0.000000 6 1 0 -1.054304 3.794545 -0.000000 7 1 0 0.500075 3.787995 0.879377 8 1 0 0.500075 3.787995 -0.879377 9 6 0 0.033336 -3.422357 0.000000 10 6 0 0.033336 -1.920626 -0.000000 11 8 0 1.063017 -1.256295 -0.000000 12 8 0 -1.177466 -1.396165 0.000000 13 1 0 -1.127282 -0.393848 0.000000 14 1 0 1.054304 -3.794545 -0.000000 15 1 0 -0.500075 -3.787995 0.879377 16 1 0 -0.500075 -3.787995 -0.879377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6526910 0.8822169 0.7703697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of AG symmetry. There are 40 symmetry adapted cartesian basis functions of BG symmetry. There are 40 symmetry adapted cartesian basis functions of AU symmetry. There are 100 symmetry adapted cartesian basis functions of BU symmetry. There are 92 symmetry adapted basis functions of AG symmetry. There are 40 symmetry adapted basis functions of BG symmetry. There are 40 symmetry adapted basis functions of AU symmetry. There are 92 symmetry adapted basis functions of BU symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.8263241835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.32D-05 NBF= 92 40 40 92 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 40 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385752/Gau-145566.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=768704823. 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) = -458.365193323 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 264 NOA= 32 NOB= 32 NVA= 232 NVB= 232 **** Warning!!: The largest alpha MO coefficient is 0.60789946D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=768712162. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.09D-14 4.17D-09 XBig12= 5.49D+01 3.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.09D-14 4.17D-09 XBig12= 2.85D+01 1.48D+00. 24 vectors produced by pass 2 Test12= 3.09D-14 4.17D-09 XBig12= 1.67D+00 1.73D-01. 24 vectors produced by pass 3 Test12= 3.09D-14 4.17D-09 XBig12= 4.81D-02 2.79D-02. 24 vectors produced by pass 4 Test12= 3.09D-14 4.17D-09 XBig12= 3.43D-04 3.37D-03. 24 vectors produced by pass 5 Test12= 3.09D-14 4.17D-09 XBig12= 2.03D-06 1.83D-04. 14 vectors produced by pass 6 Test12= 3.09D-14 4.17D-09 XBig12= 9.26D-09 1.08D-05. 4 vectors produced by pass 7 Test12= 3.09D-14 4.17D-09 XBig12= 2.43D-11 5.43D-07. 2 vectors produced by pass 8 Test12= 3.09D-14 4.17D-09 XBig12= 5.44D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 164 with 24 vectors. Isotropic polarizability for W= 0.000000 67.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16657 -19.16656 -19.13122 -19.13122 -10.32288 Alpha occ. eigenvalues -- -10.32287 -10.18841 -10.18841 -1.12505 -1.11376 Alpha occ. eigenvalues -- -1.03670 -1.02413 -0.77287 -0.76496 -0.63175 Alpha occ. eigenvalues -- -0.61825 -0.53843 -0.50136 -0.49343 -0.48767 Alpha occ. eigenvalues -- -0.48596 -0.48133 -0.42570 -0.42241 -0.41756 Alpha occ. eigenvalues -- -0.40622 -0.40153 -0.38187 -0.34191 -0.33090 Alpha occ. eigenvalues -- -0.30730 -0.29802 Alpha virt. eigenvalues -- -0.01998 -0.00864 -0.00039 0.00956 0.03762 Alpha virt. eigenvalues -- 0.04557 0.04636 0.05315 0.05386 0.05494 Alpha virt. eigenvalues -- 0.07160 0.08122 0.08996 0.12082 0.12165 Alpha virt. eigenvalues -- 0.12641 0.13209 0.13874 0.14077 0.14993 Alpha virt. eigenvalues -- 0.15919 0.18270 0.19427 0.19697 0.20444 Alpha virt. eigenvalues -- 0.20958 0.21099 0.23289 0.23364 0.24047 Alpha virt. eigenvalues -- 0.24190 0.25163 0.25511 0.26428 0.29125 Alpha virt. eigenvalues -- 0.29639 0.31226 0.31429 0.32273 0.32339 Alpha virt. eigenvalues -- 0.32919 0.34466 0.36290 0.37527 0.40704 Alpha virt. eigenvalues -- 0.40984 0.41420 0.43614 0.44713 0.46472 Alpha virt. eigenvalues -- 0.47342 0.49657 0.51477 0.53335 0.53337 Alpha virt. eigenvalues -- 0.53613 0.53802 0.55488 0.59846 0.60918 Alpha virt. eigenvalues -- 0.61108 0.63948 0.64485 0.64544 0.66606 Alpha virt. eigenvalues -- 0.68091 0.68835 0.70178 0.72471 0.75922 Alpha virt. eigenvalues -- 0.76991 0.77819 0.79669 0.80167 0.84515 Alpha virt. eigenvalues -- 0.86411 0.91979 0.95037 0.95723 0.97333 Alpha virt. eigenvalues -- 0.99337 0.99928 1.01264 1.04866 1.04915 Alpha virt. eigenvalues -- 1.08656 1.08671 1.08931 1.09736 1.10994 Alpha virt. eigenvalues -- 1.11697 1.14019 1.14481 1.15895 1.18690 Alpha virt. eigenvalues -- 1.23117 1.26399 1.27305 1.27793 1.28650 Alpha virt. eigenvalues -- 1.31695 1.33631 1.36442 1.39391 1.43294 Alpha virt. eigenvalues -- 1.43352 1.44748 1.47130 1.52039 1.54164 Alpha virt. eigenvalues -- 1.56612 1.56843 1.59284 1.62284 1.67055 Alpha virt. eigenvalues -- 1.67404 1.67759 1.69516 1.81010 1.81098 Alpha virt. eigenvalues -- 1.85532 1.88767 1.89970 1.91202 1.92869 Alpha virt. eigenvalues -- 1.94020 2.02491 2.03571 2.06386 2.14027 Alpha virt. eigenvalues -- 2.16861 2.18798 2.20606 2.21577 2.22749 Alpha virt. eigenvalues -- 2.23973 2.26593 2.31617 2.32138 2.32718 Alpha virt. eigenvalues -- 2.34536 2.35906 2.40317 2.42405 2.44916 Alpha virt. eigenvalues -- 2.45722 2.52925 2.53080 2.60110 2.62614 Alpha virt. eigenvalues -- 2.65467 2.65642 2.66221 2.71901 2.74365 Alpha virt. eigenvalues -- 2.80116 2.81917 2.84515 2.85670 2.86317 Alpha virt. eigenvalues -- 3.01423 3.03793 3.12309 3.15148 3.15261 Alpha virt. eigenvalues -- 3.23161 3.27600 3.27927 3.32162 3.33596 Alpha virt. eigenvalues -- 3.33783 3.34913 3.35386 3.40151 3.43420 Alpha virt. eigenvalues -- 3.44782 3.44794 3.46804 3.49297 3.53269 Alpha virt. eigenvalues -- 3.62879 3.66081 3.69842 3.70879 3.89413 Alpha virt. eigenvalues -- 3.89598 4.18779 4.18859 4.25246 4.26072 Alpha virt. eigenvalues -- 4.38430 4.38588 4.94910 4.97306 5.03697 Alpha virt. eigenvalues -- 5.04605 5.26139 5.27333 5.44310 5.45668 Alpha virt. eigenvalues -- 5.79168 5.84464 6.10339 6.12539 6.73397 Alpha virt. eigenvalues -- 6.75546 6.77998 6.85700 6.91313 6.96331 Alpha virt. eigenvalues -- 6.96908 6.97256 7.04454 7.05348 7.07193 Alpha virt. eigenvalues -- 7.08629 7.16080 7.21478 7.22234 7.24786 Alpha virt. eigenvalues -- 7.32458 7.36019 7.39494 7.48044 23.96911 Alpha virt. eigenvalues -- 23.97141 24.04446 24.06292 49.92758 49.96164 Alpha virt. eigenvalues -- 49.99768 49.99896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.637635 -0.216705 0.074526 -0.125620 0.024066 0.449954 2 C -0.216705 4.907943 0.345049 0.391112 -0.030318 -0.072270 3 O 0.074526 0.345049 8.216939 -0.099974 0.032315 -0.000458 4 O -0.125620 0.391112 -0.099974 8.146848 0.203745 0.005890 5 H 0.024066 -0.030318 0.032315 0.203745 0.252454 0.000021 6 H 0.449954 -0.072270 -0.000458 0.005890 0.000021 0.518063 7 H 0.378894 -0.012221 0.000978 0.000656 -0.000771 -0.024550 8 H 0.378894 -0.012221 0.000978 0.000656 -0.000771 -0.024550 9 C -0.015833 -0.020625 -0.007622 -0.007692 0.007089 0.000005 10 C -0.020625 0.047248 -0.021446 -0.005327 -0.014334 -0.000181 11 O -0.007622 -0.021446 -0.028888 0.013947 0.038569 0.000033 12 O -0.007692 -0.005327 0.013947 0.001174 -0.004438 0.000118 13 H 0.007089 -0.014334 0.038569 -0.004438 0.006345 -0.000236 14 H 0.000005 -0.000181 0.000033 0.000118 -0.000236 0.000000 15 H 0.000032 0.000307 0.000040 0.000037 -0.000001 -0.000000 16 H 0.000032 0.000307 0.000040 0.000037 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.378894 0.378894 -0.015833 -0.020625 -0.007622 -0.007692 2 C -0.012221 -0.012221 -0.020625 0.047248 -0.021446 -0.005327 3 O 0.000978 0.000978 -0.007622 -0.021446 -0.028888 0.013947 4 O 0.000656 0.000656 -0.007692 -0.005327 0.013947 0.001174 5 H -0.000771 -0.000771 0.007089 -0.014334 0.038569 -0.004438 6 H -0.024550 -0.024550 0.000005 -0.000181 0.000033 0.000118 7 H 0.533270 -0.024226 0.000032 0.000307 0.000040 0.000037 8 H -0.024226 0.533270 0.000032 0.000307 0.000040 0.000037 9 C 0.000032 0.000032 5.637635 -0.216705 0.074526 -0.125620 10 C 0.000307 0.000307 -0.216705 4.907943 0.345049 0.391112 11 O 0.000040 0.000040 0.074526 0.345049 8.216939 -0.099974 12 O 0.000037 0.000037 -0.125620 0.391112 -0.099974 8.146848 13 H -0.000001 -0.000001 0.024066 -0.030318 0.032315 0.203745 14 H -0.000000 -0.000000 0.449954 -0.072270 -0.000458 0.005890 15 H 0.000000 0.000000 0.378894 -0.012221 0.000978 0.000656 16 H 0.000000 0.000000 0.378894 -0.012221 0.000978 0.000656 13 14 15 16 1 C 0.007089 0.000005 0.000032 0.000032 2 C -0.014334 -0.000181 0.000307 0.000307 3 O 0.038569 0.000033 0.000040 0.000040 4 O -0.004438 0.000118 0.000037 0.000037 5 H 0.006345 -0.000236 -0.000001 -0.000001 6 H -0.000236 0.000000 -0.000000 -0.000000 7 H -0.000001 -0.000000 0.000000 0.000000 8 H -0.000001 -0.000000 0.000000 0.000000 9 C 0.024066 0.449954 0.378894 0.378894 10 C -0.030318 -0.072270 -0.012221 -0.012221 11 O 0.032315 -0.000458 0.000978 0.000978 12 O 0.203745 0.005890 0.000656 0.000656 13 H 0.252454 0.000021 -0.000771 -0.000771 14 H 0.000021 0.518063 -0.024550 -0.024550 15 H -0.000771 -0.024550 0.533270 -0.024226 16 H -0.000771 -0.024550 -0.024226 0.533270 Mulliken charges: 1 1 C -0.557031 2 C 0.713682 3 O -0.565023 4 O -0.521168 5 H 0.486268 6 H 0.148162 7 H 0.147555 8 H 0.147555 9 C -0.557031 10 C 0.713682 11 O -0.565023 12 O -0.521168 13 H 0.486268 14 H 0.148162 15 H 0.147555 16 H 0.147555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113760 2 C 0.713682 3 O -0.565023 4 O -0.034900 9 C -0.113760 10 C 0.713682 11 O -0.565023 12 O -0.034900 APT charges: 1 1 C -0.084808 2 C 1.175268 3 O -0.915557 4 O -0.876014 5 H 0.612500 6 H 0.027081 7 H 0.030765 8 H 0.030765 9 C -0.084808 10 C 1.175268 11 O -0.915557 12 O -0.876014 13 H 0.612500 14 H 0.027081 15 H 0.030765 16 H 0.030765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003803 2 C 1.175268 3 O -0.915557 4 O -0.263513 9 C 0.003803 10 C 1.175268 11 O -0.915557 12 O -0.263513 Electronic spatial extent (au): = 1446.0560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3506 YY= -32.6424 ZZ= -46.6374 XY= 0.3605 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4738 YY= 12.2344 ZZ= -1.7606 XY= 0.3605 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.2933 YYYY= -1386.5270 ZZZZ= -56.4027 XXXY= -12.6050 XXXZ= -0.0000 YYYX= -7.7283 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.8384 XXZZ= -50.5609 YYZZ= -260.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5955 N-N= 3.818263241835D+02 E-N=-1.839891583952D+03 KE= 4.567265597094D+02 Symmetry AG KE= 2.177892859877D+02 Symmetry BG KE= 1.032727834370D+01 Symmetry AU KE= 1.040465004414D+01 Symmetry BU KE= 2.182053453338D+02 Exact polarizability: 66.635 3.133 86.750 0.000 0.000 47.740 Approx polarizability: 106.584 7.918 95.689 -0.000 0.000 69.038 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0009 0.0011 3.6539 3.7958 6.5990 Low frequencies --- 44.2434 51.2559 65.6880 Diagonal vibrational polarizability: 13.5038937 50.9998820 70.3853286 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 44.2434 51.2439 65.6880 Red. masses -- 1.4609 1.1355 1.8741 Frc consts -- 0.0017 0.0018 0.0048 IR Inten -- 4.0861 0.0000 1.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 -0.00 -0.00 -0.02 0.00 -0.00 -0.12 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 0.00 3 8 -0.00 0.00 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.13 4 8 -0.00 0.00 -0.02 0.00 0.00 0.06 -0.00 -0.00 -0.02 5 1 -0.00 0.00 -0.06 0.00 0.00 0.04 -0.00 -0.00 0.08 6 1 0.00 0.00 -0.19 -0.00 -0.00 0.33 0.00 -0.00 -0.49 7 1 -0.31 -0.09 0.34 0.35 0.05 -0.26 -0.32 0.05 0.05 8 1 0.31 0.09 0.34 -0.35 -0.05 -0.26 0.32 -0.05 0.05 9 6 -0.00 -0.00 0.11 -0.00 -0.00 0.02 -0.00 0.00 -0.12 10 6 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 11 8 0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 0.00 0.13 12 8 0.00 -0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 13 1 0.00 -0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.08 14 1 -0.00 -0.00 -0.19 -0.00 -0.00 -0.33 -0.00 0.00 -0.49 15 1 0.31 0.09 0.34 0.35 0.05 0.26 0.32 -0.05 0.05 16 1 -0.31 -0.09 0.34 -0.35 -0.05 0.26 -0.32 0.05 0.05 4 5 6 AU BG AG Frequencies -- 76.3116 121.9869 162.4299 Red. masses -- 6.9532 4.1966 7.0556 Frc consts -- 0.0239 0.0368 0.1097 IR Inten -- 0.0083 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 -0.00 -0.00 -0.18 -0.10 0.13 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.09 0.12 0.12 0.00 3 8 0.00 0.00 -0.21 0.00 -0.00 0.23 0.23 -0.03 0.00 4 8 0.00 0.00 0.37 0.00 0.00 0.16 0.20 0.26 -0.00 5 1 0.00 0.00 0.23 0.00 0.00 0.10 0.17 0.29 -0.00 6 1 -0.00 -0.00 -0.38 -0.00 -0.00 -0.46 -0.16 -0.03 0.00 7 1 -0.15 0.10 -0.12 -0.20 0.16 -0.12 -0.16 0.21 0.00 8 1 0.15 -0.10 -0.12 0.20 -0.16 -0.12 -0.16 0.21 -0.00 9 6 0.00 -0.00 -0.17 -0.00 -0.00 0.18 0.10 -0.13 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.12 -0.12 0.00 11 8 -0.00 -0.00 -0.21 0.00 -0.00 -0.23 -0.23 0.03 0.00 12 8 -0.00 -0.00 0.37 0.00 0.00 -0.16 -0.20 -0.26 -0.00 13 1 -0.00 -0.00 0.23 0.00 0.00 -0.10 -0.17 -0.29 -0.00 14 1 0.00 0.00 -0.38 -0.00 -0.00 0.46 0.16 0.03 0.00 15 1 0.15 -0.10 -0.12 -0.20 0.16 0.12 0.16 -0.21 0.00 16 1 -0.15 0.10 -0.12 0.20 -0.16 0.12 0.16 -0.21 -0.00 7 8 9 BU AG AG Frequencies -- 180.2929 180.4154 444.0979 Red. masses -- 3.6947 7.1578 3.0308 Frc consts -- 0.0708 0.1373 0.3522 IR Inten -- 34.0850 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.01 -0.00 0.08 0.23 -0.00 0.13 -0.03 -0.00 2 6 -0.03 0.00 0.00 -0.10 0.22 -0.00 -0.10 -0.02 -0.00 3 8 -0.11 0.12 0.00 -0.13 0.28 0.00 -0.02 -0.15 0.00 4 8 -0.09 -0.12 0.00 -0.12 0.12 0.00 -0.03 0.15 0.00 5 1 -0.18 -0.13 0.00 -0.11 0.15 0.00 0.09 0.16 0.00 6 1 0.31 0.22 0.00 0.13 0.36 0.00 0.26 0.31 0.00 7 1 0.31 -0.10 -0.00 0.13 0.16 0.00 0.27 -0.21 -0.01 8 1 0.31 -0.10 0.00 0.13 0.16 -0.00 0.27 -0.21 0.01 9 6 0.23 0.01 0.00 -0.08 -0.23 -0.00 -0.13 0.03 -0.00 10 6 -0.03 0.00 -0.00 0.10 -0.22 -0.00 0.10 0.02 -0.00 11 8 -0.11 0.12 -0.00 0.13 -0.28 0.00 0.02 0.15 0.00 12 8 -0.09 -0.12 -0.00 0.12 -0.12 0.00 0.03 -0.15 0.00 13 1 -0.18 -0.13 -0.00 0.11 -0.15 0.00 -0.09 -0.16 0.00 14 1 0.31 0.22 -0.00 -0.13 -0.36 0.00 -0.26 -0.31 0.00 15 1 0.31 -0.10 0.00 -0.13 -0.16 0.00 -0.27 0.21 -0.01 16 1 0.31 -0.10 -0.00 -0.13 -0.16 -0.00 -0.27 0.21 0.01 10 11 12 BU AU BG Frequencies -- 485.1821 602.7421 608.5189 Red. masses -- 3.3440 2.3700 2.5577 Frc consts -- 0.4638 0.5073 0.5580 IR Inten -- 59.1509 0.6678 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 2 6 -0.11 -0.01 0.00 -0.00 -0.00 0.22 0.00 0.00 0.23 3 8 -0.02 -0.16 0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.08 4 8 -0.03 0.18 0.00 0.00 0.00 -0.06 -0.00 0.00 -0.07 5 1 0.14 0.19 0.00 0.00 0.00 -0.19 -0.00 0.00 -0.10 6 1 0.23 0.32 -0.00 0.00 -0.00 -0.24 -0.00 -0.00 -0.24 7 1 0.25 -0.21 -0.01 -0.03 0.39 -0.14 -0.03 0.40 -0.14 8 1 0.25 -0.21 0.01 0.03 -0.39 -0.14 0.03 -0.40 -0.14 9 6 0.10 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 10 6 -0.11 -0.01 -0.00 0.00 0.00 0.22 0.00 0.00 -0.23 11 8 -0.02 -0.16 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.08 12 8 -0.03 0.18 -0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.07 13 1 0.14 0.19 -0.00 -0.00 -0.00 -0.19 -0.00 0.00 0.10 14 1 0.23 0.32 0.00 -0.00 0.00 -0.24 -0.00 -0.00 0.24 15 1 0.25 -0.21 0.01 0.03 -0.39 -0.14 -0.03 0.40 0.14 16 1 0.25 -0.21 -0.01 -0.03 0.39 -0.14 0.03 -0.40 0.14 13 14 15 AG BU AG Frequencies -- 626.8289 637.4704 901.8261 Red. masses -- 5.1524 5.4561 4.5290 Frc consts -- 1.1928 1.3063 2.1702 IR Inten -- 0.0000 38.4703 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.22 0.00 0.01 0.26 0.00 0.00 0.23 0.00 2 6 -0.00 0.08 0.00 -0.01 0.09 -0.00 -0.04 -0.14 0.00 3 8 0.16 -0.18 -0.00 0.16 -0.18 0.00 -0.16 -0.07 -0.00 4 8 -0.16 -0.13 -0.00 -0.15 -0.12 -0.00 0.17 -0.06 -0.00 5 1 -0.41 -0.14 -0.00 -0.31 -0.12 0.00 0.35 -0.08 0.00 6 1 0.03 0.27 -0.00 0.03 0.31 -0.00 0.02 0.29 -0.00 7 1 0.02 0.20 0.00 0.01 0.25 0.00 -0.02 0.27 0.00 8 1 0.02 0.20 -0.00 0.01 0.25 -0.00 -0.02 0.27 -0.00 9 6 -0.01 -0.22 0.00 0.01 0.26 -0.00 -0.00 -0.23 0.00 10 6 0.00 -0.08 0.00 -0.01 0.09 0.00 0.04 0.14 0.00 11 8 -0.16 0.18 -0.00 0.16 -0.18 -0.00 0.16 0.07 -0.00 12 8 0.16 0.13 -0.00 -0.15 -0.12 0.00 -0.17 0.06 -0.00 13 1 0.41 0.14 -0.00 -0.31 -0.12 -0.00 -0.35 0.08 0.00 14 1 -0.03 -0.27 -0.00 0.03 0.31 0.00 -0.02 -0.29 -0.00 15 1 -0.02 -0.20 0.00 0.01 0.25 -0.00 0.02 -0.27 0.00 16 1 -0.02 -0.20 -0.00 0.01 0.25 0.00 0.02 -0.27 -0.00 16 17 18 BU BG AG Frequencies -- 905.9222 997.1799 1029.4158 Red. masses -- 5.0427 1.0502 1.5241 Frc consts -- 2.4383 0.6153 0.9516 IR Inten -- 7.4759 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.22 0.00 -0.00 -0.00 0.01 -0.12 -0.00 0.00 2 6 -0.05 -0.14 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 3 8 -0.19 -0.06 0.00 0.00 0.00 0.01 0.02 0.03 0.00 4 8 0.20 -0.05 -0.00 -0.00 0.00 -0.04 0.05 -0.04 -0.00 5 1 0.34 -0.06 0.00 -0.00 0.00 0.70 -0.05 -0.03 0.00 6 1 0.02 0.31 -0.00 -0.00 -0.00 -0.02 0.07 0.50 -0.00 7 1 -0.02 0.26 -0.00 0.01 0.03 -0.01 0.18 -0.28 -0.06 8 1 -0.02 0.26 0.00 -0.01 -0.03 -0.01 0.18 -0.28 0.06 9 6 -0.00 0.22 -0.00 -0.00 -0.00 -0.01 0.12 0.00 0.00 10 6 -0.05 -0.14 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 11 8 -0.19 -0.06 -0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 12 8 0.20 -0.05 0.00 -0.00 0.00 0.04 -0.05 0.04 -0.00 13 1 0.34 -0.06 -0.00 -0.00 0.00 -0.70 0.05 0.03 0.00 14 1 0.02 0.31 0.00 -0.00 -0.00 0.02 -0.07 -0.50 -0.00 15 1 -0.02 0.26 0.00 0.01 0.03 0.01 -0.18 0.28 -0.06 16 1 -0.02 0.26 -0.00 -0.01 -0.03 0.01 -0.18 0.28 0.06 19 20 21 BU AU BG Frequencies -- 1033.1495 1039.0312 1074.0010 Red. masses -- 1.5162 1.0801 1.8305 Frc consts -- 0.9535 0.6870 1.2440 IR Inten -- 33.7417 188.2202 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.12 2 6 -0.01 0.03 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.15 3 8 0.03 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 4 8 0.05 -0.04 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 5 1 -0.06 -0.04 -0.00 -0.00 0.00 0.70 0.00 -0.00 0.05 6 1 0.07 0.49 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.26 7 1 0.18 -0.28 -0.06 0.01 0.03 -0.01 -0.06 -0.42 0.11 8 1 0.18 -0.28 0.06 -0.01 -0.03 -0.01 0.06 0.42 0.11 9 6 -0.12 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.12 10 6 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.15 11 8 0.03 0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.03 12 8 0.05 -0.04 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.02 13 1 -0.06 -0.04 0.00 0.00 -0.00 0.70 0.00 -0.00 -0.05 14 1 0.07 0.49 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 15 1 0.18 -0.28 0.06 -0.01 -0.03 -0.01 -0.06 -0.42 -0.11 16 1 0.18 -0.28 -0.06 0.01 0.03 -0.01 0.06 0.42 -0.11 22 23 24 AU AG BU Frequencies -- 1075.1352 1318.7413 1336.1773 Red. masses -- 1.8409 3.1546 2.5430 Frc consts -- 1.2537 3.2324 2.6750 IR Inten -- 14.9933 0.0000 396.9031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.12 0.05 -0.01 -0.00 0.04 0.00 -0.00 2 6 0.00 0.00 0.15 -0.15 0.19 0.00 -0.10 0.18 0.00 3 8 0.00 0.00 -0.03 -0.04 -0.05 0.00 -0.04 -0.05 0.00 4 8 0.00 -0.00 -0.02 0.14 -0.06 0.00 0.12 -0.03 -0.00 5 1 0.00 -0.00 -0.00 -0.44 0.00 -0.00 -0.46 -0.02 0.00 6 1 0.00 0.00 0.27 -0.07 -0.36 0.00 -0.08 -0.34 -0.00 7 1 -0.06 -0.43 0.11 -0.09 -0.14 0.13 -0.06 -0.18 0.13 8 1 0.06 0.43 0.11 -0.09 -0.14 -0.13 -0.06 -0.18 -0.13 9 6 0.00 -0.00 -0.12 -0.05 0.01 -0.00 0.04 0.00 0.00 10 6 -0.00 -0.00 0.15 0.15 -0.19 0.00 -0.10 0.18 -0.00 11 8 -0.00 -0.00 -0.03 0.04 0.05 0.00 -0.04 -0.05 -0.00 12 8 -0.00 0.00 -0.02 -0.14 0.06 0.00 0.12 -0.03 0.00 13 1 -0.00 0.00 -0.00 0.44 -0.00 -0.00 -0.46 -0.02 -0.00 14 1 -0.00 -0.00 0.27 0.07 0.36 0.00 -0.08 -0.34 0.00 15 1 0.06 0.43 0.11 0.09 0.14 0.13 -0.06 -0.18 -0.13 16 1 -0.06 -0.43 0.11 0.09 0.14 -0.13 -0.06 -0.18 0.13 25 26 27 BU AG BU Frequencies -- 1399.9125 1401.8402 1463.3816 Red. masses -- 1.2649 1.2996 1.3112 Frc consts -- 1.4605 1.5047 1.6544 IR Inten -- 90.7620 0.0000 74.6273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.00 0.00 -0.11 -0.00 0.04 -0.05 -0.00 2 6 -0.00 0.02 0.00 -0.02 0.03 0.00 -0.07 0.05 -0.00 3 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 4 8 0.03 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.00 5 1 -0.32 0.01 0.00 -0.19 0.01 0.00 0.36 -0.04 -0.00 6 1 0.13 0.26 -0.00 0.14 0.29 0.00 0.14 0.28 0.00 7 1 -0.02 0.35 -0.17 -0.03 0.38 -0.18 -0.31 0.02 0.17 8 1 -0.02 0.35 0.17 -0.03 0.38 0.18 -0.31 0.02 -0.17 9 6 -0.00 -0.10 0.00 -0.00 0.11 -0.00 0.04 -0.05 0.00 10 6 -0.00 0.02 -0.00 0.02 -0.03 0.00 -0.07 0.05 0.00 11 8 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.03 0.01 0.00 12 8 0.03 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.03 -0.00 13 1 -0.32 0.01 -0.00 0.19 -0.01 0.00 0.36 -0.04 0.00 14 1 0.13 0.26 0.00 -0.14 -0.29 0.00 0.14 0.28 -0.00 15 1 -0.02 0.35 0.17 0.03 -0.38 -0.18 -0.31 0.02 -0.17 16 1 -0.02 0.35 -0.17 0.03 -0.38 0.18 -0.31 0.02 0.17 28 29 30 AG BU BG Frequencies -- 1464.9159 1475.4844 1478.4122 Red. masses -- 1.1318 1.3115 1.0449 Frc consts -- 1.4311 1.6823 1.3457 IR Inten -- 0.0000 84.8550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.04 2 6 0.04 0.01 -0.00 -0.06 0.08 -0.00 0.00 -0.00 -0.02 3 8 -0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 4 8 0.00 0.01 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 5 1 -0.17 0.00 0.00 0.44 -0.04 0.00 -0.00 0.00 0.01 6 1 -0.14 -0.29 0.00 -0.08 -0.20 0.00 0.00 0.00 0.51 7 1 0.35 0.05 -0.24 0.24 0.13 -0.22 -0.26 0.23 0.04 8 1 0.35 0.05 0.24 0.24 0.13 0.22 0.26 -0.23 0.04 9 6 0.04 -0.02 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.04 10 6 -0.04 -0.01 -0.00 -0.06 0.08 0.00 0.00 -0.00 0.02 11 8 0.03 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 12 8 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.00 13 1 0.17 -0.00 0.00 0.44 -0.04 -0.00 -0.00 0.00 -0.01 14 1 0.14 0.29 0.00 -0.08 -0.20 -0.00 0.00 0.00 -0.51 15 1 -0.35 -0.05 -0.24 0.24 0.13 0.22 -0.26 0.23 -0.04 16 1 -0.35 -0.05 0.24 0.24 0.13 -0.22 0.26 -0.23 -0.04 31 32 33 AU AG AG Frequencies -- 1478.4288 1501.7109 1698.8570 Red. masses -- 1.0448 1.5392 4.4313 Frc consts -- 1.3454 2.0451 7.5353 IR Inten -- 18.7533 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 -0.02 -0.00 -0.01 -0.04 0.00 2 6 0.00 -0.00 -0.02 -0.11 0.05 -0.00 0.22 0.24 -0.00 3 8 -0.00 0.00 0.00 0.06 0.01 0.00 -0.14 -0.11 -0.00 4 8 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.03 -0.02 -0.00 5 1 -0.00 0.00 0.01 0.61 -0.02 -0.00 0.54 -0.15 0.00 6 1 0.00 0.00 0.51 -0.05 -0.13 0.00 0.07 0.14 -0.00 7 1 -0.26 0.23 0.04 0.12 0.10 -0.13 -0.07 -0.05 0.04 8 1 0.26 -0.23 0.04 0.12 0.10 0.13 -0.07 -0.05 -0.04 9 6 -0.00 -0.00 -0.04 0.01 0.02 -0.00 0.01 0.04 0.00 10 6 -0.00 0.00 -0.02 0.11 -0.05 -0.00 -0.22 -0.24 -0.00 11 8 0.00 -0.00 0.00 -0.06 -0.01 0.00 0.14 0.11 -0.00 12 8 -0.00 -0.00 0.00 0.01 0.05 0.00 0.03 0.02 -0.00 13 1 0.00 -0.00 0.01 -0.61 0.02 -0.00 -0.54 0.15 0.00 14 1 -0.00 -0.00 0.51 0.05 0.13 0.00 -0.07 -0.14 -0.00 15 1 0.26 -0.23 0.04 -0.12 -0.10 -0.13 0.07 0.05 0.04 16 1 -0.26 0.23 0.04 -0.12 -0.10 0.13 0.07 0.05 -0.04 34 35 36 BU AG BU Frequencies -- 1751.2437 3044.8479 3051.2852 Red. masses -- 7.3317 1.0739 1.0366 Frc consts -- 13.2479 5.8663 5.6865 IR Inten -- 836.5019 0.0000 2.3773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 2 6 0.36 0.24 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 3 8 -0.21 -0.14 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 4 8 -0.06 -0.01 -0.00 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 5 1 0.40 0.01 0.00 0.02 0.63 -0.00 0.00 0.00 0.00 6 1 0.08 0.20 -0.00 -0.10 0.04 0.00 -0.28 0.10 -0.00 7 1 -0.07 -0.09 0.06 0.10 0.06 0.17 0.22 0.15 0.37 8 1 -0.07 -0.09 -0.06 0.10 0.06 -0.17 0.22 0.15 -0.37 9 6 -0.02 -0.04 -0.00 0.01 0.01 -0.00 -0.01 -0.03 0.00 10 6 0.36 0.24 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 11 8 -0.21 -0.14 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 12 8 -0.06 -0.01 0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 13 1 0.40 0.01 -0.00 -0.02 -0.63 -0.00 0.00 0.00 -0.00 14 1 0.08 0.20 0.00 0.10 -0.04 0.00 -0.28 0.10 0.00 15 1 -0.07 -0.09 -0.06 -0.10 -0.06 0.17 0.22 0.15 -0.37 16 1 -0.07 -0.09 0.06 -0.10 -0.06 -0.17 0.22 0.15 0.37 37 38 39 AG BG AU Frequencies -- 3052.7900 3108.6794 3108.6969 Red. masses -- 1.0445 1.0995 1.0995 Frc consts -- 5.7351 6.2603 6.2605 IR Inten -- 0.0000 0.0000 5.8880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 2 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.30 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.26 0.09 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 1 0.20 0.13 0.33 0.25 0.17 0.40 0.25 0.17 0.40 8 1 0.20 0.13 -0.33 -0.25 -0.17 0.40 -0.25 -0.17 0.40 9 6 0.01 0.03 0.00 0.00 0.00 0.06 -0.00 -0.00 -0.06 10 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 0.30 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.26 -0.09 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 15 1 -0.20 -0.13 0.33 0.25 0.17 -0.40 -0.25 -0.17 0.40 16 1 -0.20 -0.13 -0.33 -0.25 -0.17 -0.40 0.25 0.17 0.40 40 41 42 BU AG BU Frequencies -- 3154.4274 3156.7557 3159.3462 Red. masses -- 1.0887 1.1028 1.0832 Frc consts -- 6.3829 6.4751 6.3703 IR Inten -- 1598.8693 0.0000 1851.7090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.07 0.01 -0.00 0.04 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 5 1 0.01 0.47 0.00 -0.00 -0.03 -0.00 0.01 0.53 -0.00 6 1 0.45 -0.16 -0.00 0.60 -0.22 -0.00 -0.40 0.15 -0.00 7 1 0.07 0.05 0.12 0.09 0.07 0.17 -0.06 -0.04 -0.11 8 1 0.07 0.05 -0.12 0.09 0.07 -0.17 -0.06 -0.04 0.11 9 6 -0.05 0.01 0.00 0.07 -0.01 -0.00 0.04 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 13 1 0.01 0.47 -0.00 0.00 0.03 -0.00 0.01 0.53 0.00 14 1 0.45 -0.16 0.00 -0.60 0.22 -0.00 -0.40 0.15 0.00 15 1 0.07 0.05 -0.12 -0.09 -0.07 0.17 -0.06 -0.04 0.11 16 1 0.07 0.05 0.12 -0.09 -0.07 -0.17 -0.06 -0.04 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 120.04226 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.271160 2045.688719 2342.694869 X 0.012538 0.999921 0.000000 Y 0.999921 -0.012538 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27129 0.04234 0.03697 Rotational constants (GHZ): 5.65269 0.88222 0.77037 Zero-point vibrational energy 328668.3 (Joules/Mol) 78.55361 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.66 73.73 94.51 109.80 175.51 (Kelvin) 233.70 259.40 259.58 638.96 698.07 867.21 875.52 901.87 917.18 1297.53 1303.42 1434.72 1481.10 1486.47 1494.93 1545.25 1546.88 1897.37 1922.46 2014.16 2016.94 2105.48 2107.69 2122.89 2127.11 2127.13 2160.63 2444.28 2519.65 4380.86 4390.12 4392.28 4472.70 4472.72 4538.52 4541.87 4545.59 Zero-point correction= 0.125183 (Hartree/Particle) Thermal correction to Energy= 0.135249 Thermal correction to Enthalpy= 0.136193 Thermal correction to Gibbs Free Energy= 0.088613 Sum of electronic and zero-point Energies= -458.240010 Sum of electronic and thermal Energies= -458.229944 Sum of electronic and thermal Enthalpies= -458.229000 Sum of electronic and thermal Free Energies= -458.276580 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.870 32.068 100.141 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 27.439 Vibrational 83.093 26.106 32.440 Vibration 1 0.595 1.980 5.059 Vibration 2 0.596 1.977 4.769 Vibration 3 0.597 1.971 4.279 Vibration 4 0.599 1.965 3.984 Vibration 5 0.609 1.931 3.069 Vibration 6 0.623 1.889 2.521 Vibration 7 0.629 1.866 2.325 Vibration 8 0.629 1.866 2.324 Vibration 9 0.804 1.374 0.814 Vibration 10 0.841 1.283 0.696 Vibration 11 0.961 1.026 0.445 Vibration 12 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.174097D-40 -40.759208 -93.851546 Total V=0 0.662199D+17 16.820989 38.731758 Vib (Bot) 0.152112D-53 -53.817837 -123.920148 Vib (Bot) 1 0.467485D+01 0.669768 1.542198 Vib (Bot) 2 0.403360D+01 0.605693 1.394660 Vib (Bot) 3 0.314151D+01 0.497139 1.144704 Vib (Bot) 4 0.270022D+01 0.431399 0.993334 Vib (Bot) 5 0.167446D+01 0.223875 0.515492 Vib (Bot) 6 0.124370D+01 0.094714 0.218087 Vib (Bot) 7 0.111391D+01 0.046850 0.107877 Vib (Bot) 8 0.111311D+01 0.046537 0.107156 Vib (Bot) 9 0.387990D+00 -0.411179 -0.946775 Vib (Bot) 10 0.343173D+00 -0.464487 -1.069521 Vib (Bot) 11 0.247035D+00 -0.607242 -1.398227 Vib (Bot) 12 0.243229D+00 -0.613984 -1.413750 Vib (V=0) 0.578576D+04 3.762361 8.663155 Vib (V=0) 1 0.520152D+01 0.716130 1.648950 Vib (V=0) 2 0.456447D+01 0.659391 1.518303 Vib (V=0) 3 0.368105D+01 0.565972 1.303199 Vib (V=0) 4 0.324612D+01 0.511365 1.177462 Vib (V=0) 5 0.224752D+01 0.351703 0.809827 Vib (V=0) 6 0.184044D+01 0.264921 0.610004 Vib (V=0) 7 0.172098D+01 0.235776 0.542895 Vib (V=0) 8 0.172025D+01 0.235591 0.542469 Vib (V=0) 9 0.113288D+01 0.054184 0.124763 Vib (V=0) 10 0.110644D+01 0.043927 0.101146 Vib (V=0) 11 0.105770D+01 0.024361 0.056094 Vib (V=0) 12 0.105602D+01 0.023673 0.054509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516958D+08 7.713455 17.760887 Rotational 0.221398D+06 5.345173 12.307716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248501 -0.000000000 0.000024570 2 6 -0.000021944 0.000000000 -0.000015747 3 8 -0.000005079 -0.000000000 -0.000025879 4 8 -0.000005276 0.000000000 0.000018731 5 1 -0.000003208 -0.000000000 -0.000010035 6 1 -0.000034461 -0.000000000 0.000036239 7 1 -0.000089340 0.000026398 -0.000018039 8 1 -0.000089340 -0.000026398 -0.000018039 9 6 -0.000248501 0.000000000 -0.000024570 10 6 0.000021944 -0.000000000 0.000015747 11 8 0.000005079 0.000000000 0.000025879 12 8 0.000005276 -0.000000000 -0.000018731 13 1 0.000003208 0.000000000 0.000010035 14 1 0.000034461 -0.000000000 -0.000036239 15 1 0.000089340 0.000026398 0.000018039 16 1 0.000089340 -0.000026398 0.000018039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248501 RMS 0.000059435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072864 RMS 0.000026069 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00020 0.00021 0.00193 0.00524 0.01033 Eigenvalues --- 0.01422 0.02134 0.02328 0.02553 0.03620 Eigenvalues --- 0.03635 0.03899 0.05438 0.05448 0.05553 Eigenvalues --- 0.05557 0.05816 0.10135 0.12465 0.12466 Eigenvalues --- 0.13331 0.13342 0.13867 0.13888 0.21228 Eigenvalues --- 0.21278 0.22304 0.24579 0.29662 0.32360 Eigenvalues --- 0.33691 0.33692 0.34240 0.34248 0.35118 Eigenvalues --- 0.35118 0.37178 0.39755 0.45006 0.46392 Eigenvalues --- 0.73174 0.78516 Angle between quadratic step and forces= 25.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027244 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83786 -0.00002 0.00000 -0.00013 -0.00013 2.83773 R2 2.05355 -0.00004 0.00000 -0.00019 -0.00019 2.05336 R3 2.06277 0.00003 0.00000 0.00013 0.00013 2.06289 R4 2.06277 0.00003 0.00000 0.00013 0.00013 2.06289 R5 2.31565 -0.00002 0.00000 -0.00001 -0.00001 2.31564 R6 2.49351 0.00001 0.00000 0.00003 0.00003 2.49354 R7 3.12068 0.00000 0.00000 0.00022 0.00022 3.12090 R8 1.89648 -0.00001 0.00000 -0.00004 -0.00004 1.89644 R9 3.12068 0.00000 0.00000 0.00022 0.00022 3.12090 R10 2.83786 -0.00002 0.00000 -0.00013 -0.00013 2.83773 R11 2.05355 -0.00004 0.00000 -0.00019 -0.00019 2.05336 R12 2.06277 0.00003 0.00000 0.00013 0.00013 2.06289 R13 2.06277 0.00003 0.00000 0.00013 0.00013 2.06289 R14 2.31565 -0.00002 0.00000 -0.00001 -0.00001 2.31564 R15 2.49351 0.00001 0.00000 0.00003 0.00003 2.49354 R16 1.89648 -0.00001 0.00000 -0.00004 -0.00004 1.89644 A1 1.92037 -0.00001 0.00000 0.00020 0.00020 1.92057 A2 1.91237 0.00000 0.00000 -0.00009 -0.00009 1.91227 A3 1.91237 0.00000 0.00000 -0.00009 -0.00009 1.91227 A4 1.92238 0.00004 0.00000 0.00058 0.00058 1.92296 A5 1.92238 0.00004 0.00000 0.00058 0.00058 1.92296 A6 1.87340 -0.00007 0.00000 -0.00121 -0.00121 1.87219 A7 2.14378 -0.00003 0.00000 -0.00014 -0.00014 2.14363 A8 1.97955 0.00003 0.00000 0.00012 0.00012 1.97968 A9 2.15986 0.00000 0.00000 0.00002 0.00002 2.15987 A10 2.18270 -0.00000 0.00000 0.00002 0.00002 2.18272 A11 1.92953 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92037 -0.00001 0.00000 0.00020 0.00020 1.92057 A13 1.91237 0.00000 0.00000 -0.00009 -0.00009 1.91227 A14 1.91237 0.00000 0.00000 -0.00009 -0.00009 1.91227 A15 1.92238 0.00004 0.00000 0.00058 0.00058 1.92296 A16 1.92238 0.00004 0.00000 0.00058 0.00058 1.92296 A17 1.87340 -0.00007 0.00000 -0.00121 -0.00121 1.87219 A18 2.14378 -0.00003 0.00000 -0.00014 -0.00014 2.14363 A19 1.97955 0.00003 0.00000 0.00012 0.00012 1.97968 A20 2.15986 0.00000 0.00000 0.00002 0.00002 2.15987 A21 2.18270 -0.00000 0.00000 0.00002 0.00002 2.18272 A22 1.92953 0.00000 0.00000 -0.00000 -0.00000 1.92952 A23 3.15269 -0.00000 0.00000 -0.00004 -0.00004 3.15266 A24 3.15269 -0.00000 0.00000 -0.00004 -0.00004 3.15266 A25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 2.11604 0.00004 0.00000 0.00079 0.00079 2.11683 D4 -1.02555 0.00004 0.00000 0.00079 0.00079 -1.02476 D5 -2.11604 -0.00004 0.00000 -0.00079 -0.00079 -2.11683 D6 1.02555 -0.00004 0.00000 -0.00079 -0.00079 1.02476 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.11604 0.00004 0.00000 0.00079 0.00079 2.11683 D16 -1.02555 0.00004 0.00000 0.00079 0.00079 -1.02476 D17 -2.11604 -0.00004 0.00000 -0.00079 -0.00079 -2.11683 D18 1.02555 -0.00004 0.00000 -0.00079 -0.00079 1.02476 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.929985D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2254 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3195 -DE/DX = 0.0 ! ! R7 R(3,13) 1.6514 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0036 -DE/DX = 0.0 ! ! R9 R(5,11) 1.6514 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5017 -DE/DX = 0.0 ! ! R11 R(9,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,15) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0916 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2254 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3195 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.029 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5705 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5705 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1443 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.1443 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3381 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 122.8294 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.4199 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.7507 -DE/DX = 0.0 ! ! A10 A(2,3,13) 125.0596 -DE/DX = 0.0 ! ! A11 A(2,4,5) 110.5536 -DE/DX = 0.0 ! ! A12 A(10,9,14) 110.029 -DE/DX = 0.0 ! ! A13 A(10,9,15) 109.5705 -DE/DX = 0.0 ! ! A14 A(10,9,16) 109.5705 -DE/DX = 0.0 ! ! A15 A(14,9,15) 110.1443 -DE/DX = 0.0 ! ! A16 A(14,9,16) 110.1443 -DE/DX = 0.0 ! ! A17 A(15,9,16) 107.3381 -DE/DX = -0.0001 ! ! A18 A(9,10,11) 122.8294 -DE/DX = 0.0 ! ! A19 A(9,10,12) 113.4199 -DE/DX = 0.0 ! ! A20 A(11,10,12) 123.7507 -DE/DX = 0.0 ! ! A21 A(5,11,10) 125.0596 -DE/DX = 0.0 ! ! A22 A(10,12,13) 110.5536 -DE/DX = 0.0 ! ! A23 L(4,5,11,3,-1) 180.636 -DE/DX = 0.0 ! ! A24 L(3,13,12,5,-1) 180.636 -DE/DX = 0.0 ! ! A25 L(4,5,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(3,13,12,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 121.2401 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -58.7599 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -121.2401 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 58.7599 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D8 D(4,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,12,10) 0.0 -DE/DX = 0.0 ! ! D12 D(2,4,11,10) 0.0 -DE/DX = 0.0 ! ! D13 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D14 D(14,9,10,12) 180.0 -DE/DX = 0.0 ! ! D15 D(15,9,10,11) 121.2401 -DE/DX = 0.0 ! ! D16 D(15,9,10,12) -58.7599 -DE/DX = 0.0 ! ! D17 D(16,9,10,11) -121.2401 -DE/DX = 0.0 ! ! D18 D(16,9,10,12) 58.7599 -DE/DX = 0.0 ! ! D19 D(9,10,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,10,11,5) 0.0 -DE/DX = 0.0 ! ! D21 D(9,10,12,13) 180.0 -DE/DX = 0.0 ! ! D22 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.670417D+02 0.993455D+01 0.110537D+02 aniso 0.342216D+02 0.507111D+01 0.564237D+01 xx 0.666344D+02 0.987420D+01 0.109865D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.477403D+02 0.707438D+01 0.787130D+01 zx 0.313068D+01 0.463920D+00 0.516180D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.867503D+02 0.128551D+02 0.143032D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C4H8O4\ESSELMAN\13-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H8O4 acetic acid dimer C2h\\0,1\C,0.0006188922,0.,-0.00 00501348\C,0.0004468001,0.,1.5016804688\O,1.0300517781,0.,2.1661301982 \O,-1.2104151843,0.,2.0260027892\H,-1.1603460799,0.,3.0283254273\H,1.0 216298623,0.,-0.3721211996\H,-0.5327505567,-0.8793768222,-0.3657494582 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Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 11 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 08:01:13 2026.