Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391275/Gau-2447309.inp" -scrdir="/scratch/webmo-1704971/391275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2447310. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 5-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C2H4O2 syn methyl formate Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 4 A6 2 D5 0 Variables: B1 1.44327 B2 1.33842 B3 1.20042 B4 1.08636 B5 1.08934 B6 1.08934 B7 1.09857 A1 115.74232 A2 125.87691 A3 105.4394 A4 110.19319 A5 110.19319 A6 124.91973 D1 0. D2 180. D3 -60.39054 D4 60.39054 D5 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.443266 3 6 0 1.205593 0.000000 2.024576 4 8 0 2.261731 0.000000 1.453982 5 1 0 -1.047152 0.000000 -0.289209 6 1 0 0.505147 0.888877 -0.376027 7 1 0 0.505147 -0.888877 -0.376027 8 1 0 1.080490 0.000000 3.115997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443266 0.000000 3 C 2.356345 1.338423 0.000000 4 O 2.688771 2.261756 1.200418 0.000000 5 H 1.086356 2.024351 3.229313 3.739976 0.000000 6 H 1.089345 2.086888 2.653982 2.687866 1.790886 7 H 1.089345 2.086888 2.653982 2.687866 1.790886 8 H 3.298014 1.991353 1.098568 2.039025 4.015257 6 7 8 6 H 0.000000 7 H 1.777754 0.000000 8 H 3.649021 3.649021 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369296 0.412493 0.000000 2 8 0 -0.000000 0.868613 0.000000 3 6 0 -0.932524 -0.091478 -0.000000 4 8 0 -0.724949 -1.273813 -0.000000 5 1 0 1.974617 1.314577 0.000000 6 1 0 1.566408 -0.185601 0.888877 7 1 0 1.566408 -0.185601 -0.888877 8 1 0 -1.928471 0.372139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2031386 6.8243550 5.2706817 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1661802431 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 8.85D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.144056513 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18674 -19.12831 -10.30883 -10.23561 -1.12307 Alpha occ. eigenvalues -- -1.03875 -0.75113 -0.60819 -0.54442 -0.49675 Alpha occ. eigenvalues -- -0.48845 -0.43734 -0.41148 -0.37779 -0.32510 Alpha occ. eigenvalues -- -0.29943 Alpha virt. eigenvalues -- -0.01558 0.00463 0.02240 0.03637 0.04495 Alpha virt. eigenvalues -- 0.04559 0.07259 0.08352 0.11913 0.13743 Alpha virt. eigenvalues -- 0.14191 0.16007 0.17977 0.18532 0.22337 Alpha virt. eigenvalues -- 0.22429 0.22652 0.24993 0.26692 0.27182 Alpha virt. eigenvalues -- 0.29290 0.30985 0.32494 0.40700 0.43380 Alpha virt. eigenvalues -- 0.45281 0.48354 0.52575 0.52843 0.55062 Alpha virt. eigenvalues -- 0.57719 0.58423 0.64137 0.65117 0.67181 Alpha virt. eigenvalues -- 0.74914 0.76671 0.80551 0.83652 0.86619 Alpha virt. eigenvalues -- 0.90862 1.02687 1.04706 1.04813 1.09107 Alpha virt. eigenvalues -- 1.10836 1.11211 1.13702 1.18100 1.27779 Alpha virt. eigenvalues -- 1.30322 1.34708 1.41918 1.46001 1.48480 Alpha virt. eigenvalues -- 1.52902 1.54921 1.65897 1.67573 1.72728 Alpha virt. eigenvalues -- 1.84416 1.86953 1.89763 1.96961 2.06854 Alpha virt. eigenvalues -- 2.08288 2.12912 2.14255 2.17428 2.24029 Alpha virt. eigenvalues -- 2.32409 2.37367 2.42981 2.46861 2.59241 Alpha virt. eigenvalues -- 2.61960 2.64945 2.68088 2.77827 2.77884 Alpha virt. eigenvalues -- 2.94251 3.09364 3.14587 3.20998 3.30074 Alpha virt. eigenvalues -- 3.31853 3.36346 3.39159 3.42502 3.48105 Alpha virt. eigenvalues -- 3.57920 3.81067 3.83925 3.92237 4.16780 Alpha virt. eigenvalues -- 4.22611 4.95802 5.01455 5.13561 5.30650 Alpha virt. eigenvalues -- 5.67712 6.03712 6.74639 6.84752 6.90657 Alpha virt. eigenvalues -- 6.95968 6.97110 7.06110 7.19009 7.19488 Alpha virt. eigenvalues -- 7.39022 7.43626 23.96724 24.09716 49.89321 Alpha virt. eigenvalues -- 49.95663 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18674 -19.12831 -10.30883 -10.23561 -1.12307 1 1 C 1S 0.00003 0.00001 -0.00004 0.56304 -0.02482 2 2S -0.00013 -0.00002 -0.00000 0.46310 -0.03789 3 2PX 0.00012 0.00002 0.00005 -0.00099 -0.03008 4 2PY 0.00004 -0.00001 -0.00007 0.00037 0.00672 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00033 0.00005 -0.00057 0.01993 0.09478 7 3PX -0.00146 -0.00017 0.00013 0.00083 -0.04241 8 3PY -0.00001 -0.00004 0.00038 -0.00057 0.00922 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00582 0.00299 0.00251 -0.01056 0.00070 11 4PX -0.00280 -0.00073 -0.00105 0.00278 0.00065 12 4PY 0.00009 0.00085 -0.00036 -0.00065 -0.00257 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00057 0.00299 0.00498 -0.00875 -0.00118 15 5PX 0.00073 -0.00110 -0.00192 0.00190 -0.00129 16 5PY -0.00017 -0.00007 -0.00018 0.00032 0.00116 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00005 0.00003 0.00002 0.00000 -0.00413 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00004 0.00001 -0.00007 -0.00006 0.00622 22 6D-2 -0.00005 0.00003 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7D-2 0.01703 28 2 O 1S 1.08394 29 2S 0.90904 30 2PX 0.26931 31 2PY 0.34095 32 2PZ 0.36131 33 3S 1.00564 34 3PX 0.60937 35 3PY 0.71604 36 3PZ 0.74193 37 4S 0.84385 38 4PX 0.34772 39 4PY 0.49572 40 4PZ 0.58760 41 5S -0.02619 42 5PX -0.03090 43 5PY 0.01527 44 5PZ 0.00792 45 6D 0 0.00037 46 6D+1 0.00017 47 6D-1 0.00025 48 6D+2 0.00045 49 6D-2 0.00119 50 7D 0 0.00393 51 7D+1 0.00562 52 7D-1 0.00519 53 7D+2 0.00823 54 7D-2 0.01328 55 3 C 1S 1.10366 56 2S 0.88468 57 2PX 0.22623 58 2PY 0.24550 59 2PZ 0.15470 60 3S 0.78780 61 3PX 0.48118 62 3PY 0.45665 63 3PZ 0.36653 64 4S 0.23087 65 4PX 0.11963 66 4PY 0.01380 67 4PZ 0.22409 68 5S 0.02740 69 5PX 0.00685 70 5PY 0.01845 71 5PZ 0.01768 72 6D 0 0.00358 73 6D+1 0.00168 74 6D-1 0.00889 75 6D+2 0.01264 76 6D-2 0.02057 77 7D 0 -0.00071 78 7D+1 0.00884 79 7D-1 0.04939 80 7D+2 0.05497 81 7D-2 0.09155 82 4 O 1S 1.08394 83 2S 0.90911 84 2PX 0.37728 85 2PY 0.31260 86 2PZ 0.28092 87 3S 1.01737 88 3PX 0.76378 89 3PY 0.65361 90 3PZ 0.59718 91 4S 0.87945 92 4PX 0.56719 93 4PY 0.33229 94 4PZ 0.48891 95 5S 0.05271 96 5PX 0.04347 97 5PY 0.01032 98 5PZ 0.02563 99 6D 0 0.00053 100 6D+1 0.00002 101 6D-1 0.00076 102 6D+2 0.00155 103 6D-2 0.00073 104 7D 0 0.00164 105 7D+1 0.00035 106 7D-1 0.01309 107 7D+2 0.00582 108 7D-2 0.00748 109 5 H 1S 0.28227 110 2S 0.49069 111 3S 0.07221 112 4PX 0.00585 113 4PY 0.01213 114 4PZ 0.00506 115 6 H 1S 0.28054 116 2S 0.48671 117 3S 0.06713 118 4PX 0.00342 119 4PY 0.00844 120 4PZ 0.01206 121 7 H 1S 0.28054 122 2S 0.48671 123 3S 0.06713 124 4PX 0.00342 125 4PY 0.00844 126 4PZ 0.01206 127 8 H 1S 0.27744 128 2S 0.50096 129 3S 0.09132 130 4PX 0.01528 131 4PY 0.00511 132 4PZ 0.00329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805818 0.167814 -0.079532 0.012018 0.412748 0.414742 2 O 0.167814 8.177050 0.232696 -0.065837 -0.049318 -0.027594 3 C -0.079532 0.232696 4.594151 0.426625 0.007477 -0.003268 4 O 0.012018 -0.065837 0.426625 8.098198 0.002276 -0.002275 5 H 0.412748 -0.049318 0.007477 0.002276 0.550920 -0.027888 6 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 0.538013 7 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 -0.033357 8 H 0.011381 -0.090024 0.442233 -0.040997 -0.000107 -0.000067 7 8 1 C 0.414742 0.011381 2 O -0.027594 -0.090024 3 C -0.003268 0.442233 4 O -0.002275 -0.040997 5 H -0.027888 -0.000107 6 H -0.033357 -0.000067 7 H 0.538013 -0.000067 8 H -0.000067 0.571047 Mulliken charges: 1 1 C -0.159731 2 O -0.317194 3 C 0.382886 4 O -0.427733 5 H 0.131780 6 H 0.141696 7 H 0.141696 8 H 0.106601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255441 2 O -0.317194 3 C 0.489486 4 O -0.427733 Electronic spatial extent (au): = 256.0860 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0260 Y= 1.6839 Z= 0.0000 Tot= 1.9718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5184 YY= -28.8058 ZZ= -23.2947 XY= -1.2506 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3546 YY= -4.9329 ZZ= 0.5783 XY= -1.2506 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1383 YYY= 3.8451 ZZZ= -0.0000 XYY= 4.0326 XXY= 4.1851 XXZ= 0.0000 XZZ= -0.0478 YZZ= -0.8945 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8681 YYYY= -124.8018 ZZZZ= -28.2364 XXXY= -29.1905 XXXZ= -0.0000 YYYX= -29.1843 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.7529 XXZZ= -33.8780 YYZZ= -24.9352 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -10.3257 N-N= 1.221661802431D+02 E-N=-7.822668384884D+02 KE= 2.283335534676D+02 Symmetry A' KE= 2.178919062406D+02 Symmetry A" KE= 1.044164722702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186742 29.128887 2 O -19.128306 29.128505 3 O -10.308827 15.956784 4 O -10.235610 15.958071 5 O -1.123066 2.546288 6 O -1.038745 2.873784 7 O -0.751134 1.688301 8 O -0.608191 1.739220 9 O -0.544424 1.565213 10 O -0.496749 1.424514 11 O -0.488453 2.403531 12 O -0.437341 1.507304 13 O -0.411476 1.526908 14 O -0.377786 2.094462 15 O -0.325096 2.269401 16 O -0.299432 2.355602 17 V -0.015581 1.925050 18 V 0.004627 0.338468 19 V 0.022402 0.347090 20 V 0.036368 0.553540 21 V 0.044949 0.277341 22 V 0.045589 0.329739 23 V 0.072591 0.305123 24 V 0.083525 0.317548 25 V 0.119135 0.348715 26 V 0.137429 0.737043 27 V 0.141905 0.687907 28 V 0.160065 1.613325 29 V 0.179772 0.750579 30 V 0.185320 0.943023 31 V 0.223369 0.618713 32 V 0.224285 0.908248 33 V 0.226516 0.615628 34 V 0.249934 0.698761 35 V 0.266918 0.806728 36 V 0.271816 0.781808 37 V 0.292901 1.236034 38 V 0.309849 0.709412 39 V 0.324943 1.923958 40 V 0.406998 0.857974 41 V 0.433802 1.416222 42 V 0.452808 1.492341 43 V 0.483537 1.512157 44 V 0.525751 1.435449 45 V 0.528430 1.409553 46 V 0.550616 1.578232 47 V 0.577194 1.700004 48 V 0.584229 1.333825 49 V 0.641366 1.620878 50 V 0.651167 1.778407 51 V 0.671813 2.259262 52 V 0.749140 1.432775 53 V 0.766706 1.714376 54 V 0.805507 2.236893 55 V 0.836517 2.072431 56 V 0.866193 1.661695 57 V 0.908619 1.661029 58 V 1.026869 1.931044 59 V 1.047058 2.538864 60 V 1.048127 2.082354 61 V 1.091067 1.754368 62 V 1.108364 2.623937 63 V 1.112115 2.095163 64 V 1.137025 2.202059 65 V 1.180999 2.447390 66 V 1.277785 2.523956 67 V 1.303216 2.771713 68 V 1.347079 2.870957 69 V 1.419177 2.095855 70 V 1.460006 2.242895 71 V 1.484805 3.815105 72 V 1.529023 2.403213 73 V 1.549209 3.554867 74 V 1.658967 2.774439 75 V 1.675727 2.863776 76 V 1.727277 2.575069 77 V 1.844161 2.780470 78 V 1.869528 2.885503 79 V 1.897633 2.887221 80 V 1.969606 2.912392 81 V 2.068542 2.982023 82 V 2.082882 3.951083 83 V 2.129116 3.399902 84 V 2.142547 3.899527 85 V 2.174276 3.784077 86 V 2.240293 4.009226 87 V 2.324085 4.091110 88 V 2.373666 3.119493 89 V 2.429814 3.656300 90 V 2.468606 3.821469 91 V 2.592408 4.000856 92 V 2.619602 4.047449 93 V 2.649446 4.498514 94 V 2.680883 4.077501 95 V 2.778273 4.181275 96 V 2.778843 6.079874 97 V 2.942511 4.666161 98 V 3.093641 5.716616 99 V 3.145866 5.917114 100 V 3.209975 5.180003 101 V 3.300744 5.955504 102 V 3.318530 5.172477 103 V 3.363456 5.957963 104 V 3.391590 5.145721 105 V 3.425023 5.810496 106 V 3.481048 6.067895 107 V 3.579202 6.032823 108 V 3.810668 7.066079 109 V 3.839249 6.615840 110 V 3.922372 6.513053 111 V 4.167796 6.210553 112 V 4.226105 6.303860 113 V 4.958021 11.764520 114 V 5.014554 11.779556 115 V 5.135605 11.834875 116 V 5.306502 11.710429 117 V 5.677120 12.073277 118 V 6.037118 12.209430 119 V 6.746389 10.174594 120 V 6.847520 10.296582 121 V 6.906568 10.359136 122 V 6.959678 10.432675 123 V 6.971099 10.420542 124 V 7.061104 10.490452 125 V 7.190088 10.657979 126 V 7.194876 10.635818 127 V 7.390215 10.870008 128 V 7.436256 10.936706 129 V 23.967242 60.381263 130 V 24.097162 60.483867 131 V 49.893214 123.704859 132 V 49.956630 123.701887 Total kinetic energy from orbitals= 2.283335534676D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H4O2 syn methyl formate Cs Storage needed: 52920 in NPA, 70183 in NBO (********** available) GSVD: LWork= 2982 too small for GESVD, short by 25155 words or 25155 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.11231 2 C 1 S Val( 2S) 1.09544 -0.29639 3 C 1 S Ryd( 4S) 0.00230 0.81441 4 C 1 S Ryd( 3S) 0.00022 0.70826 5 C 1 S Ryd( 5S) 0.00000 23.27366 6 C 1 px Val( 2p) 0.75096 -0.10144 7 C 1 px Ryd( 4p) 0.00306 0.65133 8 C 1 px Ryd( 3p) 0.00023 0.50718 9 C 1 px Ryd( 5p) 0.00013 2.58075 10 C 1 py Val( 2p) 1.15557 -0.11817 11 C 1 py Ryd( 4p) 0.00342 0.66808 12 C 1 py Ryd( 3p) 0.00025 0.42863 13 C 1 py Ryd( 5p) 0.00007 2.71923 14 C 1 pz Val( 2p) 1.20030 -0.12560 15 C 1 pz Ryd( 4p) 0.00035 0.59155 16 C 1 pz Ryd( 3p) 0.00013 0.41632 17 C 1 pz Ryd( 5p) 0.00003 2.64171 18 C 1 dxy Ryd( 3d) 0.00128 2.44531 19 C 1 dxy Ryd( 4d) 0.00010 2.45517 20 C 1 dxz Ryd( 4d) 0.00092 2.25239 21 C 1 dxz Ryd( 3d) 0.00015 2.19193 22 C 1 dyz Ryd( 4d) 0.00070 2.52400 23 C 1 dyz Ryd( 3d) 0.00015 2.42469 24 C 1 dx2y2 Ryd( 3d) 0.00124 2.44162 25 C 1 dx2y2 Ryd( 4d) 0.00016 2.58799 26 C 1 dz2 Ryd( 3d) 0.00086 2.48525 27 C 1 dz2 Ryd( 4d) 0.00010 2.59362 28 O 2 S Cor( 1S) 1.99976 -18.99326 29 O 2 S Val( 2S) 1.63182 -0.91028 30 O 2 S Ryd( 3S) 0.00235 0.68875 31 O 2 S Ryd( 4S) 0.00039 1.47225 32 O 2 S Ryd( 5S) 0.00000 49.55431 33 O 2 px Val( 2p) 1.38908 -0.33791 34 O 2 px Ryd( 4p) 0.00225 0.93254 35 O 2 px Ryd( 3p) 0.00041 0.88537 36 O 2 px Ryd( 5p) 0.00003 5.17313 37 O 2 py Val( 2p) 1.72688 -0.36513 38 O 2 py Ryd( 3p) 0.00228 0.58270 39 O 2 py Ryd( 4p) 0.00033 0.83823 40 O 2 py Ryd( 5p) 0.00013 5.11395 41 O 2 pz Val( 2p) 1.78052 -0.34351 42 O 2 pz Ryd( 3p) 0.00271 0.49806 43 O 2 pz Ryd( 4p) 0.00013 0.82569 44 O 2 pz Ryd( 5p) 0.00000 4.91543 45 O 2 dxy Ryd( 3d) 0.00156 2.53200 46 O 2 dxy Ryd( 4d) 0.00009 7.25328 47 O 2 dxz Ryd( 3d) 0.00015 1.89447 48 O 2 dxz Ryd( 4d) 0.00003 6.83121 49 O 2 dyz Ryd( 3d) 0.00202 1.85910 50 O 2 dyz Ryd( 4d) 0.00003 6.75161 51 O 2 dx2y2 Ryd( 3d) 0.00147 2.32587 52 O 2 dx2y2 Ryd( 4d) 0.00008 7.18014 53 O 2 dz2 Ryd( 3d) 0.00098 2.22163 54 O 2 dz2 Ryd( 4d) 0.00001 6.90025 55 C 3 S Cor( 1S) 1.99959 -10.19663 56 C 3 S Val( 2S) 0.85195 -0.19859 57 C 3 S Ryd( 3S) 0.00878 0.64507 58 C 3 S Ryd( 4S) 0.00018 1.00658 59 C 3 S Ryd( 5S) 0.00006 22.37044 60 C 3 px Val( 2p) 0.93592 -0.07875 61 C 3 px Ryd( 4p) 0.00289 1.23437 62 C 3 px Ryd( 3p) 0.00027 0.54758 63 C 3 px Ryd( 5p) 0.00018 2.03586 64 C 3 py Val( 2p) 0.76058 -0.01331 65 C 3 py Ryd( 4p) 0.01889 1.09997 66 C 3 py Ryd( 3p) 0.00117 0.58118 67 C 3 py Ryd( 5p) 0.00023 2.04193 68 C 3 pz Val( 2p) 0.73859 -0.14579 69 C 3 pz Ryd( 4p) 0.00142 0.77112 70 C 3 pz Ryd( 3p) 0.00025 0.45266 71 C 3 pz Ryd( 5p) 0.00017 2.10078 72 C 3 dxy Ryd( 4d) 0.00317 3.19904 73 C 3 dxy Ryd( 3d) 0.00008 2.79719 74 C 3 dxz Ryd( 4d) 0.00072 2.32047 75 C 3 dxz Ryd( 3d) 0.00015 2.02478 76 C 3 dyz Ryd( 4d) 0.00209 2.62540 77 C 3 dyz Ryd( 3d) 0.00011 2.20231 78 C 3 dx2y2 Ryd( 4d) 0.00167 3.23170 79 C 3 dx2y2 Ryd( 3d) 0.00016 2.92811 80 C 3 dz2 Ryd( 4d) 0.00050 2.65388 81 C 3 dz2 Ryd( 3d) 0.00016 2.54108 82 O 4 S Cor( 1S) 1.99975 -18.86641 83 O 4 S Val( 2S) 1.71068 -0.91167 84 O 4 S Ryd( 3S) 0.00286 0.94292 85 O 4 S Ryd( 4S) 0.00035 1.35052 86 O 4 S Ryd( 5S) 0.00000 49.63520 87 O 4 px Val( 2p) 1.82555 -0.27933 88 O 4 px Ryd( 3p) 0.00215 0.76986 89 O 4 px Ryd( 5p) 0.00002 4.02511 90 O 4 px Ryd( 4p) 0.00006 1.82858 91 O 4 py Val( 2p) 1.57691 -0.31438 92 O 4 py Ryd( 3p) 0.00087 0.84983 93 O 4 py Ryd( 5p) 0.00017 4.72059 94 O 4 py Ryd( 4p) 0.00005 1.64998 95 O 4 pz Val( 2p) 1.44927 -0.26873 96 O 4 pz Ryd( 3p) 0.00083 0.64580 97 O 4 pz Ryd( 5p) 0.00001 3.92643 98 O 4 pz Ryd( 4p) 0.00002 1.74096 99 O 4 dxy Ryd( 3d) 0.00630 1.75216 100 O 4 dxy Ryd( 4d) 0.00011 6.94703 101 O 4 dxz Ryd( 3d) 0.00026 1.47509 102 O 4 dxz Ryd( 4d) 0.00001 6.72567 103 O 4 dyz Ryd( 3d) 0.00583 1.53991 104 O 4 dyz Ryd( 4d) 0.00005 6.84375 105 O 4 dx2y2 Ryd( 3d) 0.00750 1.98914 106 O 4 dx2y2 Ryd( 4d) 0.00005 6.98160 107 O 4 dz2 Ryd( 3d) 0.00244 1.69380 108 O 4 dz2 Ryd( 4d) 0.00001 6.84663 109 H 5 S Val( 1S) 0.81164 0.00091 110 H 5 S Ryd( 2S) 0.00027 0.77249 111 H 5 S Ryd( 3S) 0.00010 1.90950 112 H 5 px Ryd( 2p) 0.00018 2.14190 113 H 5 py Ryd( 2p) 0.00043 2.43254 114 H 5 pz Ryd( 2p) 0.00009 1.78242 115 H 6 S Val( 1S) 0.81039 0.00218 116 H 6 S Ryd( 2S) 0.00073 0.72141 117 H 6 S Ryd( 3S) 0.00011 2.01574 118 H 6 px Ryd( 2p) 0.00011 1.89165 119 H 6 py Ryd( 2p) 0.00023 2.09660 120 H 6 pz Ryd( 2p) 0.00040 2.43801 121 H 7 S Val( 1S) 0.81039 0.00218 122 H 7 S Ryd( 2S) 0.00073 0.72141 123 H 7 S Ryd( 3S) 0.00011 2.01574 124 H 7 px Ryd( 2p) 0.00011 1.89165 125 H 7 py Ryd( 2p) 0.00023 2.09660 126 H 7 pz Ryd( 2p) 0.00040 2.43801 127 H 8 S Val( 1S) 0.87581 -0.04537 128 H 8 S Ryd( 2S) 0.00147 0.71428 129 H 8 S Ryd( 3S) 0.00007 2.04373 130 H 8 px Ryd( 2p) 0.00085 2.62330 131 H 8 py Ryd( 2p) 0.00021 2.22633 132 H 8 pz Ryd( 2p) 0.00006 1.66979 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom O 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21737 1.99925 4.20227 0.01584 6.21737 O 2 -0.54548 1.99976 6.52830 0.01742 8.54548 C 3 0.67009 1.99959 3.28703 0.04329 5.32991 O 4 -0.59211 1.99975 6.56241 0.02995 8.59211 H 5 0.18728 0.00000 0.81164 0.00108 0.81272 H 6 0.18803 0.00000 0.81039 0.00158 0.81197 H 7 0.18803 0.00000 0.81039 0.00158 0.81197 H 8 0.12152 0.00000 0.87581 0.00267 0.87848 ======================================================================= * Total * 0.00000 7.99835 23.88824 0.11341 32.00000 Natural Population -------------------------------------------------------- Core 7.99835 ( 99.9794% of 8) Valence 23.88824 ( 99.5343% of 24) Natural Minimal Basis 31.88659 ( 99.6456% of 32) Natural Rydberg Basis 0.11341 ( 0.3544% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.11)4p( 0.01) O 2 [core]2S( 1.63)2p( 4.90)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.85)2p( 2.44)3S( 0.01)4p( 0.02)4d( 0.01) O 4 [core]2S( 1.71)2p( 4.85)3d( 0.02) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.88) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.21145 0.78855 4 9 0 3 3 2 0.17 2(2) 1.90 30.37880 1.62120 4 10 0 2 2 2 1.06 3(3) 1.90 30.86543 1.13457 4 9 0 3 3 2 0.17 4(4) 1.90 30.37880 1.62120 4 10 0 2 2 2 1.06 5(5) 1.90 30.86543 1.13457 4 9 0 3 3 2 0.17 6(6) 1.90 30.37880 1.62120 4 10 0 2 2 2 1.06 7(7) 1.90 30.86543 1.13457 4 9 0 3 3 2 0.17 8(8) 1.90 30.37880 1.62120 4 10 0 2 2 2 1.06 9(9) 1.90 30.86543 1.13457 4 9 0 3 3 2 0.17 10(1) 1.80 30.99198 1.00802 4 9 0 3 3 2 0.17 11(2) 1.80 30.97594 1.02406 4 9 0 3 1 1 0.78 12(3) 1.80 30.99198 1.00802 4 9 0 3 3 2 0.17 13(1) 1.70 31.52047 0.47953 4 8 0 4 0 1 0.17 14(2) 1.70 31.52047 0.47953 4 8 0 4 0 1 0.17 15(1) 1.60 31.52047 0.47953 4 8 0 4 0 1 0.17 16(2) 1.60 31.52047 0.47953 4 8 0 4 0 1 0.17 17(1) 1.50 31.52047 0.47953 4 8 0 4 0 1 0.17 18(2) 1.50 31.52047 0.47953 4 8 0 4 0 1 0.17 19(1) 1.70 31.52047 0.47953 4 8 0 4 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99834 ( 99.979% of 8) Valence Lewis 23.52213 ( 98.009% of 24) ================== ============================ Total Lewis 31.52047 ( 98.501% of 32) ----------------------------------------------------- Valence non-Lewis 0.42436 ( 1.326% of 32) Rydberg non-Lewis 0.05517 ( 0.172% of 32) ================== ============================ Total non-Lewis 0.47953 ( 1.499% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99240) BD ( 1) C 1 - O 2 ( 30.76%) 0.5546* C 1 s( 20.83%)p 3.79( 78.94%)d 0.01( 0.23%) 0.0001 0.4541 -0.0457 0.0021 -0.0009 -0.8515 -0.0433 0.0054 0.0099 0.2463 0.0413 0.0046 0.0016 -0.0000 -0.0000 0.0000 0.0000 -0.0216 -0.0055 0.0000 -0.0000 0.0000 0.0000 0.0336 0.0045 -0.0252 -0.0014 ( 69.24%) 0.8321* O 2 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.08%) -0.0001 0.5328 -0.0185 0.0016 -0.0000 0.8014 -0.0227 -0.0103 0.0002 -0.2679 -0.0161 0.0066 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0047 0.0035 -0.0177 0.0008 2. (1.99307) BD ( 1) C 1 - H 5 ( 59.52%) 0.7715* C 1 s( 25.97%)p 2.85( 73.97%)d 0.00( 0.06%) -0.0001 0.5096 0.0011 0.0030 0.0004 0.4776 -0.0051 0.0016 0.0006 0.7151 -0.0117 0.0024 0.0018 -0.0000 0.0000 -0.0000 -0.0000 0.0194 0.0028 -0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0045 -0.0085 -0.0056 ( 40.48%) 0.6363* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 0.0001 -0.0128 -0.0191 0.0000 3. (1.99450) BD ( 1) C 1 - H 6 ( 59.73%) 0.7728* C 1 s( 26.69%)p 2.74( 73.25%)d 0.00( 0.06%) 0.0000 0.5165 0.0108 -0.0022 0.0000 0.1403 0.0103 0.0025 0.0011 -0.4616 0.0010 0.0026 0.0012 0.7068 -0.0092 -0.0008 0.0025 -0.0017 -0.0003 0.0054 0.0001 -0.0167 -0.0058 -0.0082 -0.0004 0.0126 0.0040 ( 40.27%) 0.6346* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0019 -0.0002 -0.0044 0.0129 -0.0179 4. (1.99450) BD ( 1) C 1 - H 7 ( 59.73%) 0.7728* C 1 s( 26.69%)p 2.74( 73.25%)d 0.00( 0.06%) 0.0000 0.5165 0.0108 -0.0022 0.0000 0.1403 0.0103 0.0025 0.0011 -0.4616 0.0010 0.0026 0.0012 -0.7068 0.0092 0.0008 -0.0025 -0.0017 -0.0003 -0.0054 -0.0001 0.0167 0.0058 -0.0082 -0.0004 0.0126 0.0040 ( 40.27%) 0.6346* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0019 -0.0002 -0.0044 0.0129 0.0179 5. (1.99496) BD ( 1) O 2 - C 3 ( 68.90%) 0.8301* O 2 s( 32.02%)p 2.12( 67.89%)d 0.00( 0.09%) -0.0000 0.5656 -0.0175 -0.0031 -0.0000 -0.5729 0.0298 0.0023 -0.0012 -0.5914 0.0038 0.0045 0.0013 0.0000 0.0000 0.0000 0.0000 0.0207 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0002 -0.0153 -0.0018 ( 31.10%) 0.5577* C 3 s( 29.51%)p 2.38( 70.25%)d 0.01( 0.24%) 0.0000 0.5427 -0.0242 0.0011 -0.0012 0.6371 -0.0158 -0.0074 -0.0052 0.5408 -0.0613 -0.0027 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0420 0.0086 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0040 -0.0215 -0.0047 6. (1.99868) BD ( 1) C 3 - O 4 ( 34.94%) 0.5911* C 3 s( 36.13%)p 1.76( 63.75%)d 0.00( 0.12%) 0.0001 0.5977 -0.0633 -0.0015 -0.0027 0.1577 0.0093 -0.0049 -0.0008 -0.7792 0.0737 0.0047 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0095 -0.0141 -0.0055 ( 65.06%) 0.8066* O 4 s( 40.26%)p 1.47( 59.13%)d 0.02( 0.61%) 0.0000 0.6338 -0.0308 -0.0019 -0.0003 -0.1373 0.0054 -0.0003 -0.0011 0.7564 -0.0160 -0.0029 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.0038 -0.0378 -0.0022 7. (1.99816) BD ( 2) C 3 - O 4 ( 30.15%) 0.5491* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0342 0.0106 0.0149 0.0000 0.0000 0.0086 0.0006 -0.0405 0.0023 0.0000 0.0000 0.0000 0.0000 ( 69.85%) 0.8358* O 4 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0053 -0.0014 0.0024 0.0000 0.0000 -0.0092 -0.0002 0.0616 0.0012 0.0000 0.0000 0.0000 0.0000 8. (1.98036) BD ( 1) C 3 - H 8 ( 57.54%) 0.7586* C 3 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.07%) 0.0004 -0.5886 -0.0498 0.0002 -0.0017 0.7493 0.0264 -0.0052 -0.0000 -0.2966 -0.0142 0.0035 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0049 0.0006 0.0056 ( 42.46%) 0.6516* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0072 0.0002 -0.0253 0.0111 0.0000 9. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 10. (1.99976) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 11. (1.99958) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 12. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.96608) LP ( 1) O 2 s( 39.63%)p 1.52( 60.30%)d 0.00( 0.07%) -0.0002 0.6291 0.0227 -0.0008 0.0000 -0.1637 -0.0048 -0.0000 -0.0003 0.7589 0.0134 0.0028 0.0027 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0235 -0.0033 0.0097 -0.0004 14. (1.78294) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0136 0.0079 -0.0007 0.0000 0.0000 -0.0025 0.0002 -0.0329 0.0039 0.0000 0.0000 0.0000 0.0000 15. (1.98543) LP ( 1) O 4 s( 59.77%)p 0.67( 40.14%)d 0.00( 0.09%) -0.0004 0.7729 0.0160 0.0014 0.0001 0.1045 -0.0024 0.0001 -0.0015 -0.6249 0.0046 -0.0042 0.0034 0.0000 0.0000 0.0000 0.0000 0.0069 0.0005 0.0000 0.0000 0.0000 0.0000 0.0238 0.0009 0.0164 0.0008 16. (1.84108) LP ( 2) O 4 s( 0.02%)p99.99( 99.65%)d17.20( 0.33%) 0.0001 0.0069 0.0110 -0.0049 -0.0000 0.9831 0.0117 0.0003 0.0005 0.1729 0.0067 -0.0025 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0537 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0014 -0.0019 0.0002 17. (0.00403) RY*( 1) C 1 s( 19.19%)p 3.23( 62.00%)d 0.98( 18.81%) -0.0000 0.0061 0.4182 0.1301 -0.0023 -0.0282 0.6466 -0.1305 0.0030 0.0290 0.4026 0.1413 -0.0359 -0.0000 0.0000 0.0000 0.0000 -0.2630 0.0977 -0.0000 -0.0000 0.0000 0.0000 -0.2800 0.1621 -0.0008 0.0684 18. (0.00173) RY*( 2) C 1 s( 4.62%)p20.35( 93.94%)d 0.31( 1.44%) -0.0000 0.0184 0.1920 0.0886 -0.0332 -0.0573 0.2953 -0.1635 0.1257 0.0136 -0.8842 -0.0034 -0.1564 -0.0000 0.0000 0.0000 -0.0000 -0.0508 0.0199 -0.0000 -0.0000 0.0000 0.0000 -0.0834 0.0438 0.0452 -0.0231 19. (0.00142) RY*( 3) C 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0166 -0.3258 -0.2923 0.1047 0.0000 -0.0000 0.7874 -0.3144 -0.1608 -0.2290 -0.0000 0.0000 0.0000 -0.0000 20. (0.00065) RY*( 4) C 1 s( 1.85%)p24.33( 44.95%)d28.79( 53.20%) 0.0000 -0.0071 0.1339 0.0219 0.0025 0.0248 -0.5009 0.0709 0.0367 -0.0006 -0.0743 0.4266 -0.0647 -0.0000 0.0000 -0.0000 -0.0000 -0.6862 0.1941 -0.0000 -0.0000 0.0000 0.0000 -0.1030 0.0958 0.0557 -0.0232 21. (0.00043) RY*( 5) C 1 s( 48.07%)p 0.68( 32.90%)d 0.40( 19.02%) -0.0000 0.0014 0.4949 -0.4844 -0.0342 -0.0069 0.0531 0.4374 0.2989 0.0115 0.0326 -0.1787 -0.1113 0.0000 -0.0000 0.0000 0.0000 -0.0442 0.0452 0.0000 -0.0000 -0.0000 -0.0000 0.3885 -0.0779 0.1070 -0.1334 22. (0.00008) RY*( 6) C 1 s( 0.00%)p 1.00( 37.75%)d 1.65( 62.25%) 23. (0.00000) RY*( 7) C 1 s( 74.28%)p 0.06( 4.70%)d 0.28( 21.02%) 24. (0.00000) RY*( 8) C 1 s( 0.31%)p99.99( 77.81%)d69.64( 21.88%) 25. (0.00000) RY*( 9) C 1 s( 1.41%)p69.62( 97.98%)d 0.44( 0.62%) 26. (0.00000) RY*(10) C 1 s( 99.85%)p 0.00( 0.13%)d 0.00( 0.02%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 29. (0.00000) RY*(13) C 1 s( 36.83%)p 0.54( 19.97%)d 1.17( 43.20%) 30. (0.00000) RY*(14) C 1 s( 0.79%)p 1.36( 1.07%)d99.99( 98.13%) 31. (0.00001) RY*(15) C 1 s( 6.97%)p10.20( 71.12%)d 3.14( 21.91%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 33. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 14.59%)d 5.85( 85.41%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 6.67%)d13.98( 93.33%) 35. (0.00000) RY*(19) C 1 s( 4.12%)p21.94( 90.46%)d 1.31( 5.42%) 36. (0.00000) RY*(20) C 1 s( 0.70%)p 2.33( 1.63%)d99.99( 97.67%) 37. (0.00000) RY*(21) C 1 s( 0.48%)p 1.46( 0.69%)d99.99( 98.83%) 38. (0.00000) RY*(22) C 1 s( 0.34%)p 3.41( 1.16%)d99.99( 98.50%) 39. (0.00254) RY*( 1) O 2 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.9665 -0.0966 0.0199 0.0000 0.0000 -0.1691 -0.0182 0.1647 -0.0047 0.0000 0.0000 0.0000 0.0000 40. (0.00219) RY*( 2) O 2 s( 14.08%)p 5.41( 76.20%)d 0.69( 9.71%) -0.0000 0.0063 0.3546 0.1226 0.0007 0.0085 -0.1578 -0.0046 -0.0013 -0.0223 0.8346 -0.1995 0.0126 0.0000 0.0000 0.0000 0.0000 -0.1911 -0.0401 0.0000 0.0000 0.0000 0.0000 -0.2000 -0.1027 0.0921 0.0021 41. (0.00073) RY*( 3) O 2 s( 44.15%)p 1.09( 48.11%)d 0.18( 7.74%) 0.0000 0.0046 -0.1039 0.6562 -0.0024 0.0102 0.2243 0.3193 0.1771 0.0005 -0.1217 -0.4410 0.2967 0.0000 0.0000 0.0000 0.0000 0.1138 -0.0997 0.0000 0.0000 0.0000 0.0000 0.0516 -0.1564 0.1654 -0.0089 42. (0.00036) RY*( 4) O 2 s( 21.23%)p 2.80( 59.48%)d 0.91( 19.29%) -0.0000 0.0006 0.3828 0.2565 -0.0007 -0.0116 0.2967 -0.6690 -0.0005 -0.0052 -0.2196 -0.0609 0.0846 -0.0000 -0.0000 -0.0000 -0.0000 -0.3888 -0.1202 -0.0000 -0.0000 -0.0000 -0.0000 0.0661 0.1391 -0.0556 0.0225 43. (0.00020) RY*( 5) O 2 s( 21.93%)p 2.69( 59.02%)d 0.87( 19.05%) -0.0000 0.0018 0.4670 0.0250 -0.0248 -0.0301 -0.6135 0.3027 0.1098 -0.0299 -0.2734 0.0732 0.1679 -0.0000 -0.0000 -0.0000 -0.0000 -0.2153 -0.1669 -0.0000 -0.0000 -0.0000 -0.0000 0.3392 0.0061 -0.0334 0.0103 44. (0.00011) RY*( 6) O 2 s( 24.14%)p 2.36( 57.04%)d 0.78( 18.83%) -0.0000 -0.0071 0.4378 -0.2186 -0.0433 0.0335 0.5578 0.2389 0.1957 -0.0096 0.1534 0.2949 0.2284 0.0000 0.0000 0.0000 0.0000 0.3148 -0.1292 0.0000 0.0000 0.0000 0.0000 0.2113 -0.0083 -0.1655 0.0192 45. (0.00012) RY*( 7) O 2 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.0698 -0.0149 -0.0618 0.0000 0.0000 0.7507 0.4954 0.4178 0.0861 0.0000 0.0000 0.0000 0.0000 46. (0.00001) RY*( 8) O 2 s( 35.40%)p 1.80( 63.58%)d 0.03( 1.02%) 47. (0.00000) RY*( 9) O 2 s( 9.46%)p 9.46( 89.48%)d 0.11( 1.06%) 48. (0.00001) RY*(10) O 2 s( 17.45%)p 0.61( 10.72%)d 4.12( 71.83%) 49. (0.00001) RY*(11) O 2 s( 2.86%)p 1.16( 3.31%)d32.80( 93.83%) 50. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 51. (0.00000) RY*(13) O 2 s( 99.75%)p 0.00( 0.09%)d 0.00( 0.16%) 52. (0.00000) RY*(14) O 2 s( 3.83%)p 0.55( 2.12%)d24.57( 94.05%) 53. (0.00000) RY*(15) O 2 s( 3.32%)p27.74( 92.12%)d 1.37( 4.56%) 54. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 55. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 4.57%)d20.87( 95.43%) 56. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00000) RY*(19) O 2 s( 0.26%)p99.99( 33.10%)d99.99( 66.64%) 58. (0.00000) RY*(20) O 2 s( 1.99%)p 2.92( 5.81%)d46.34( 92.20%) 59. (0.00000) RY*(21) O 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 60. (0.00000) RY*(22) O 2 s( 0.09%)p 1.58( 0.14%)d99.99( 99.77%) 61. (0.01610) RY*( 1) C 3 s( 4.06%)p22.81( 92.58%)d 0.83( 3.36%) 0.0000 0.0188 0.1910 -0.0604 -0.0100 -0.0293 -0.1400 -0.0190 0.0216 -0.1009 -0.9437 -0.0040 0.0608 -0.0000 -0.0000 -0.0000 -0.0000 0.1645 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0461 -0.0242 -0.0496 0.0350 62. (0.00667) RY*( 2) C 3 s( 45.08%)p 0.45( 20.48%)d 0.76( 34.44%) -0.0000 0.0250 0.6680 0.0596 -0.0195 0.0632 0.2794 -0.0661 -0.0703 -0.0146 -0.0129 0.3339 0.0397 0.0000 0.0000 0.0000 0.0000 -0.5503 -0.0436 0.0000 0.0000 0.0000 0.0000 0.0904 0.0973 0.1304 -0.0707 63. (0.00320) RY*( 3) C 3 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 0.2041 0.1624 -0.0538 0.0000 0.0000 0.3882 -0.1419 0.8502 -0.1866 0.0000 0.0000 0.0000 0.0000 64. (0.00293) RY*( 4) C 3 s( 1.13%)p47.01( 52.93%)d40.81( 45.95%) -0.0000 -0.0074 0.0743 -0.0436 0.0615 0.0362 -0.6187 -0.0393 -0.0579 -0.0185 0.0970 -0.3260 0.1555 -0.0000 -0.0000 -0.0000 -0.0000 -0.3153 -0.0587 -0.0000 -0.0000 -0.0000 -0.0000 0.5909 -0.0317 0.0090 0.0797 65. (0.00057) RY*( 5) C 3 s( 44.75%)p 0.60( 27.03%)d 0.63( 28.22%) -0.0000 0.0045 0.5965 -0.2267 -0.2007 0.0228 0.0691 -0.0220 -0.2451 -0.0242 0.2282 -0.3760 0.1019 0.0000 0.0000 0.0000 0.0000 0.5188 0.0217 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0120 -0.1098 0.0096 66. (0.00030) RY*( 6) C 3 s( 0.00%)p 1.00( 49.03%)d 1.04( 50.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 -0.5983 0.2060 -0.2995 0.0000 0.0000 0.3957 -0.5501 -0.1511 0.1664 0.0000 0.0000 0.0000 0.0000 67. (0.00030) RY*( 7) C 3 s( 19.88%)p 3.65( 72.49%)d 0.38( 7.62%) -0.0000 -0.0036 0.0152 0.4101 -0.1745 0.0046 -0.2614 0.6237 -0.4764 -0.0073 -0.0051 0.1768 0.0963 0.0000 0.0000 0.0000 0.0000 0.0581 0.1087 0.0000 0.0000 0.0000 0.0000 -0.0941 -0.0304 0.1029 -0.2017 68. (0.00003) RY*( 8) C 3 s( 12.06%)p 6.18( 74.53%)d 1.11( 13.41%) 69. (0.00001) RY*( 9) C 3 s( 3.51%)p27.39( 96.18%)d 0.09( 0.31%) 70. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 50.05%)d 1.00( 49.95%) 71. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 83.51%)d 0.20( 16.49%) 72. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 97.18%)d 0.03( 2.82%) 73. (0.00000) RY*(13) C 3 s( 22.39%)p 2.57( 57.54%)d 0.90( 20.07%) 74. (0.00000) RY*(14) C 3 s( 1.08%)p 2.86( 3.10%)d88.46( 95.82%) 75. (0.00000) RY*(15) C 3 s( 64.52%)p 0.47( 30.61%)d 0.08( 4.88%) 76. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 10.89%)d 8.18( 89.11%) 77. (0.00000) RY*(17) C 3 s( 72.95%)p 0.26( 18.84%)d 0.11( 8.21%) 78. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.36%)d41.29( 97.64%) 79. (0.00001) RY*(19) C 3 s( 2.35%)p10.61( 24.89%)d31.00( 72.76%) 80. (0.00000) RY*(20) C 3 s( 0.35%)p 2.36( 0.84%)d99.99( 98.81%) 81. (0.00000) RY*(21) C 3 s( 4.33%)p 1.04( 4.49%)d21.04( 91.17%) 82. (0.00000) RY*(22) C 3 s( 1.02%)p23.87( 24.42%)d72.89( 74.56%) 83. (0.00299) RY*( 1) O 4 s( 22.53%)p 3.06( 68.92%)d 0.38( 8.55%) -0.0000 0.0016 0.4674 -0.0824 -0.0050 -0.0311 0.7592 0.0484 0.0196 0.0049 0.3066 -0.1218 -0.0188 0.0000 0.0000 0.0000 0.0000 0.1795 -0.1518 0.0000 0.0000 0.0000 0.0000 -0.1422 0.0982 -0.0127 0.0155 84. (0.00102) RY*( 2) O 4 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.9126 0.0852 -0.0413 0.0000 0.0000 -0.1999 0.0773 0.2571 -0.2147 0.0000 0.0000 0.0000 0.0000 85. (0.00067) RY*( 3) O 4 s( 32.62%)p 1.26( 41.14%)d 0.80( 26.23%) 0.0000 0.0019 0.4109 -0.3967 -0.0066 0.0182 -0.3560 0.1372 0.1751 0.0167 0.4106 -0.2443 0.0798 0.0000 0.0000 0.0000 0.0000 -0.4779 0.1815 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0230 0.0036 0.0050 86. (0.00050) RY*( 4) O 4 s( 70.58%)p 0.16( 11.02%)d 0.26( 18.40%) -0.0000 0.0156 0.6204 0.5661 -0.0154 -0.0100 -0.2317 0.0058 -0.1148 0.0539 -0.1059 -0.0319 -0.1675 0.0000 0.0000 0.0000 0.0000 0.1382 0.0704 0.0000 0.0000 0.0000 0.0000 0.3738 -0.0039 0.1390 0.0301 87. (0.00012) RY*( 5) O 4 s( 5.23%)p 9.71( 50.74%)d 8.43( 44.04%) 0.0000 -0.0210 0.2030 0.1014 -0.0178 0.0188 0.0878 0.0028 -0.2105 -0.0473 -0.5851 -0.3318 -0.0186 0.0000 0.0000 0.0000 0.0000 -0.3721 0.0972 0.0000 0.0000 0.0000 0.0000 -0.5148 -0.0297 -0.1588 -0.0368 88. (0.00008) RY*( 6) O 4 s( 0.00%)p 1.00( 18.42%)d 4.43( 81.58%) 89. (0.00006) RY*( 7) O 4 s( 10.49%)p 5.35( 56.09%)d 3.19( 33.43%) 90. (0.00002) RY*( 8) O 4 s( 1.39%)p49.12( 68.48%)d21.61( 30.13%) 91. (0.00002) RY*( 9) O 4 s( 10.12%)p 0.58( 5.88%)d 8.30( 84.00%) 92. (0.00000) RY*(10) O 4 s( 13.44%)p 5.70( 76.63%)d 0.74( 9.93%) 93. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 94. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 95. (0.00000) RY*(13) O 4 s( 26.48%)p 1.31( 34.64%)d 1.47( 38.88%) 96. (0.00000) RY*(14) O 4 s( 0.28%)p 6.81( 1.91%)d99.99( 97.81%) 97. (0.00000) RY*(15) O 4 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.05%) 98. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 99. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 6.75%)d13.81( 93.25%) 100. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 3.35%)d28.90( 96.65%) 101. (0.00000) RY*(19) O 4 s( 3.14%)p29.99( 94.08%)d 0.89( 2.78%) 102. (0.00000) RY*(20) O 4 s( 0.08%)p18.53( 1.53%)d99.99( 98.38%) 103. (0.00000) RY*(21) O 4 s( 3.10%)p28.83( 89.32%)d 2.45( 7.58%) 104. (0.00000) RY*(22) O 4 s( 0.56%)p 1.17( 0.66%)d99.99( 98.78%) 105. (0.00029) RY*( 1) H 5 s( 90.55%)p 0.10( 9.45%) -0.0046 0.9509 -0.0358 0.0845 -0.2955 0.0000 106. (0.00012) RY*( 2) H 5 s( 50.79%)p 0.97( 49.21%) 0.0072 0.2461 0.6688 -0.3395 0.6138 0.0000 107. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 108. (0.00008) RY*( 4) H 5 s( 55.35%)p 0.81( 44.65%) 109. (0.00004) RY*( 5) H 5 s( 3.36%)p28.80( 96.64%) 110. (0.00075) RY*( 1) H 6 s( 97.00%)p 0.03( 3.00%) -0.0003 0.9849 0.0040 -0.0688 0.0595 0.1474 111. (0.00018) RY*( 2) H 6 s( 29.84%)p 2.35( 70.16%) -0.0047 -0.0109 0.5461 0.5422 0.6362 0.0541 112. (0.00013) RY*( 3) H 6 s( 8.21%)p11.19( 91.79%) 0.0123 -0.1641 0.2345 -0.4377 0.0971 0.8467 113. (0.00007) RY*( 4) H 6 s( 63.37%)p 0.58( 36.63%) 114. (0.00002) RY*( 5) H 6 s( 1.64%)p59.99( 98.36%) 115. (0.00075) RY*( 1) H 7 s( 97.00%)p 0.03( 3.00%) -0.0003 0.9849 0.0040 -0.0688 0.0595 -0.1474 116. (0.00018) RY*( 2) H 7 s( 29.84%)p 2.35( 70.16%) -0.0047 -0.0109 0.5461 0.5422 0.6362 -0.0541 117. (0.00013) RY*( 3) H 7 s( 8.21%)p11.19( 91.79%) 0.0123 -0.1641 0.2345 -0.4377 0.0971 -0.8467 118. (0.00007) RY*( 4) H 7 s( 63.37%)p 0.58( 36.63%) 119. (0.00002) RY*( 5) H 7 s( 1.64%)p59.99( 98.36%) 120. (0.00166) RY*( 1) H 8 s( 91.28%)p 0.10( 8.72%) -0.0033 0.9554 -0.0079 -0.2259 -0.1902 0.0000 121. (0.00015) RY*( 2) H 8 s( 17.97%)p 4.57( 82.03%) -0.0254 0.0958 0.4121 0.7795 -0.4612 0.0000 122. (0.00007) RY*( 3) H 8 s( 60.76%)p 0.65( 39.24%) 123. (0.00006) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 124. (0.00001) RY*( 5) H 8 s( 30.07%)p 2.33( 69.93%) 125. (0.02072) BD*( 1) C 1 - O 2 ( 69.24%) 0.8321* C 1 s( 20.83%)p 3.79( 78.94%)d 0.01( 0.23%) 0.0001 0.4541 -0.0457 0.0021 -0.0009 -0.8515 -0.0433 0.0054 0.0099 0.2463 0.0413 0.0046 0.0016 -0.0000 -0.0000 0.0000 0.0000 -0.0216 -0.0055 0.0000 -0.0000 0.0000 0.0000 0.0336 0.0045 -0.0252 -0.0014 ( 30.76%) -0.5546* O 2 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.08%) -0.0001 0.5328 -0.0185 0.0016 -0.0000 0.8014 -0.0227 -0.0103 0.0002 -0.2679 -0.0161 0.0066 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0047 0.0035 -0.0177 0.0008 126. (0.00877) BD*( 1) C 1 - H 5 ( 40.48%) 0.6363* C 1 s( 25.97%)p 2.85( 73.97%)d 0.00( 0.06%) 0.0001 -0.5096 -0.0011 -0.0030 -0.0004 -0.4776 0.0051 -0.0016 -0.0006 -0.7151 0.0117 -0.0024 -0.0018 0.0000 -0.0000 0.0000 0.0000 -0.0194 -0.0028 0.0000 -0.0000 -0.0000 -0.0000 0.0096 0.0045 0.0085 0.0056 ( 59.52%) -0.7715* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 -0.0001 0.0128 0.0191 -0.0000 127. (0.01270) BD*( 1) C 1 - H 6 ( 40.27%) 0.6346* C 1 s( 26.69%)p 2.74( 73.25%)d 0.00( 0.06%) -0.0000 -0.5165 -0.0108 0.0022 -0.0000 -0.1403 -0.0103 -0.0025 -0.0011 0.4616 -0.0010 -0.0026 -0.0012 -0.7068 0.0092 0.0008 -0.0025 0.0017 0.0003 -0.0054 -0.0001 0.0167 0.0058 0.0082 0.0004 -0.0126 -0.0040 ( 59.73%) -0.7728* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0019 0.0002 0.0044 -0.0129 0.0179 128. (0.01270) BD*( 1) C 1 - H 7 ( 40.27%) 0.6346* C 1 s( 26.69%)p 2.74( 73.25%)d 0.00( 0.06%) -0.0000 -0.5165 -0.0108 0.0022 -0.0000 -0.1403 -0.0103 -0.0025 -0.0011 0.4616 -0.0010 -0.0026 -0.0012 0.7068 -0.0092 -0.0008 0.0025 0.0017 0.0003 0.0054 0.0001 -0.0167 -0.0058 0.0082 0.0004 -0.0126 -0.0040 ( 59.73%) -0.7728* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0019 0.0002 0.0044 -0.0129 -0.0179 129. (0.09652) BD*( 1) O 2 - C 3 ( 31.10%) 0.5577* O 2 s( 32.02%)p 2.12( 67.89%)d 0.00( 0.09%) 0.0000 -0.5656 0.0175 0.0031 0.0000 0.5729 -0.0298 -0.0023 0.0012 0.5914 -0.0038 -0.0045 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 0.0132 0.0002 0.0153 0.0018 ( 68.90%) -0.8301* C 3 s( 29.51%)p 2.38( 70.25%)d 0.01( 0.24%) -0.0000 -0.5427 0.0242 -0.0011 0.0012 -0.6371 0.0158 0.0074 0.0052 -0.5408 0.0613 0.0027 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0420 -0.0086 -0.0000 -0.0000 -0.0000 -0.0000 -0.0056 0.0040 0.0215 0.0047 130. (0.01384) BD*( 1) C 3 - O 4 ( 65.06%) 0.8066* C 3 s( 36.13%)p 1.76( 63.75%)d 0.00( 0.12%) 0.0001 0.5977 -0.0633 -0.0015 -0.0027 0.1577 0.0093 -0.0049 -0.0008 -0.7792 0.0737 0.0047 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0095 -0.0141 -0.0055 ( 34.94%) -0.5911* O 4 s( 40.26%)p 1.47( 59.13%)d 0.02( 0.61%) 0.0000 0.6338 -0.0308 -0.0019 -0.0003 -0.1373 0.0054 -0.0003 -0.0011 0.7564 -0.0160 -0.0029 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.0038 -0.0378 -0.0022 131. (0.19700) BD*( 2) C 3 - O 4 ( 69.85%) 0.8358* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0342 0.0106 0.0149 0.0000 0.0000 0.0086 0.0006 -0.0405 0.0023 0.0000 0.0000 0.0000 0.0000 ( 30.15%) -0.5491* O 4 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0053 -0.0014 0.0024 0.0000 0.0000 -0.0092 -0.0002 0.0616 0.0012 0.0000 0.0000 0.0000 0.0000 132. (0.06211) BD*( 1) C 3 - H 8 ( 42.46%) 0.6516* C 3 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.07%) -0.0004 0.5886 0.0498 -0.0002 0.0017 -0.7493 -0.0264 0.0052 0.0000 0.2966 0.0142 -0.0035 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0191 -0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 0.0049 -0.0006 -0.0056 ( 57.54%) -0.7586* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0072 -0.0002 0.0253 -0.0111 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 161.6 -- -- -- 90.0 340.4 1.2 5. BD ( 1) O 2 - C 3 90.0 225.8 90.0 227.0 1.2 90.0 37.5 8.3 6. BD ( 1) C 3 - O 4 90.0 280.0 90.0 283.0 3.0 -- -- -- 7. BD ( 2) C 3 - O 4 90.0 280.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - H 8 90.0 155.0 90.0 158.3 3.2 -- -- -- 13. LP ( 1) O 2 -- -- 90.0 102.2 -- -- -- -- 14. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 279.2 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 10.0 -- -- -- -- 131. BD*( 2) C 3 - O 4 90.0 280.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 61. RY*( 1) C 3 2.07 1.92 0.056 1. BD ( 1) C 1 - O 2 / 64. RY*( 4) C 3 0.56 2.85 0.036 1. BD ( 1) C 1 - O 2 /132. BD*( 1) C 3 - H 8 1.49 1.17 0.038 2. BD ( 1) C 1 - H 5 / 40. RY*( 2) O 2 0.65 1.31 0.026 2. BD ( 1) C 1 - H 5 /129. BD*( 1) O 2 - C 3 2.84 0.91 0.046 3. BD ( 1) C 1 - H 6 / 39. RY*( 1) O 2 0.59 1.16 0.023 3. BD ( 1) C 1 - H 6 /125. BD*( 1) C 1 - O 2 0.62 0.78 0.020 4. BD ( 1) C 1 - H 7 / 39. RY*( 1) O 2 0.59 1.16 0.023 4. BD ( 1) C 1 - H 7 /125. BD*( 1) C 1 - O 2 0.62 0.78 0.020 5. BD ( 1) O 2 - C 3 / 18. RY*( 2) C 1 1.32 1.88 0.045 6. BD ( 1) C 3 - O 4 / 61. RY*( 1) C 3 0.94 2.19 0.041 7. BD ( 2) C 3 - O 4 /131. BD*( 2) C 3 - O 4 0.74 0.39 0.016 8. BD ( 1) C 3 - H 8 / 40. RY*( 2) O 2 0.59 1.34 0.025 8. BD ( 1) C 3 - H 8 / 83. RY*( 1) O 4 1.78 1.97 0.053 8. BD ( 1) C 3 - H 8 /125. BD*( 1) C 1 - O 2 5.20 0.81 0.058 9. CR ( 1) C 1 /125. BD*( 1) C 1 - O 2 1.78 10.35 0.122 9. CR ( 1) C 1 /129. BD*( 1) O 2 - C 3 0.74 10.48 0.080 10. CR ( 1) O 2 / 18. RY*( 2) C 1 0.61 19.94 0.099 10. CR ( 1) O 2 / 61. RY*( 1) C 3 1.51 20.08 0.156 11. CR ( 1) C 3 /125. BD*( 1) C 1 - O 2 1.27 10.43 0.103 12. CR ( 1) O 4 / 61. RY*( 1) C 3 5.15 19.95 0.287 12. CR ( 1) O 4 / 62. RY*( 2) C 3 0.90 20.50 0.122 13. LP ( 1) O 2 / 17. RY*( 1) C 1 1.71 1.48 0.045 13. LP ( 1) O 2 / 18. RY*( 2) C 1 0.84 1.54 0.032 13. LP ( 1) O 2 / 61. RY*( 1) C 3 3.07 1.68 0.064 13. LP ( 1) O 2 / 64. RY*( 4) C 3 0.74 2.61 0.039 13. LP ( 1) O 2 / 65. RY*( 5) C 3 0.62 3.22 0.040 13. LP ( 1) O 2 /126. BD*( 1) C 1 - H 5 2.35 0.97 0.043 13. LP ( 1) O 2 /130. BD*( 1) C 3 - O 4 6.39 1.21 0.079 13. LP ( 1) O 2 /132. BD*( 1) C 3 - H 8 1.83 0.93 0.037 14. LP ( 2) O 2 / 19. RY*( 3) C 1 1.19 1.78 0.043 14. LP ( 2) O 2 / 63. RY*( 3) C 3 1.39 2.30 0.053 14. LP ( 2) O 2 / 66. RY*( 6) C 3 0.71 1.19 0.027 14. LP ( 2) O 2 /127. BD*( 1) C 1 - H 6 4.44 0.72 0.053 14. LP ( 2) O 2 /128. BD*( 1) C 1 - H 7 4.44 0.72 0.053 14. LP ( 2) O 2 /131. BD*( 2) C 3 - O 4 50.21 0.33 0.116 15. LP ( 1) O 4 / 61. RY*( 1) C 3 12.93 1.81 0.136 15. LP ( 1) O 4 / 62. RY*( 2) C 3 2.42 2.36 0.067 15. LP ( 1) O 4 / 64. RY*( 4) C 3 0.67 2.74 0.038 15. LP ( 1) O 4 / 67. RY*( 7) C 3 0.51 2.26 0.030 15. LP ( 1) O 4 / 69. RY*( 9) C 3 1.90 2.82 0.066 15. LP ( 1) O 4 / 86. RY*( 4) O 4 0.60 1.62 0.028 15. LP ( 1) O 4 /129. BD*( 1) O 2 - C 3 0.73 1.09 0.026 15. LP ( 1) O 4 /132. BD*( 1) C 3 - H 8 0.89 1.06 0.028 16. LP ( 2) O 4 / 62. RY*( 2) C 3 2.04 1.92 0.058 16. LP ( 2) O 4 / 64. RY*( 4) C 3 0.78 2.30 0.039 16. LP ( 2) O 4 /125. BD*( 1) C 1 - O 2 0.50 0.52 0.015 16. LP ( 2) O 4 /126. BD*( 1) C 1 - H 5 0.73 0.66 0.020 16. LP ( 2) O 4 /129. BD*( 1) O 2 - C 3 32.48 0.65 0.131 16. LP ( 2) O 4 /132. BD*( 1) C 3 - H 8 20.79 0.62 0.104 131. BD*( 2) C 3 - O 4 / 63. RY*( 3) C 3 0.91 1.97 0.119 131. BD*( 2) C 3 - O 4 / 66. RY*( 6) C 3 0.99 0.86 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - O 2 1.99240 -0.83282 61(v),132(v),64(v) 2. BD ( 1) C 1 - H 5 1.99307 -0.54364 129(v),40(v) 3. BD ( 1) C 1 - H 6 1.99450 -0.54341 125(g),39(v) 4. BD ( 1) C 1 - H 7 1.99450 -0.54341 125(g),39(v) 5. BD ( 1) O 2 - C 3 1.99496 -0.93920 18(v) 6. BD ( 1) C 3 - O 4 1.99868 -1.10520 61(g) 7. BD ( 2) C 3 - O 4 1.99816 -0.40407 131(g) 8. BD ( 1) C 3 - H 8 1.98036 -0.57243 125(v),83(v),40(v) 9. CR ( 1) C 1 1.99925 -10.11226 125(g),129(v) 10. CR ( 1) O 2 1.99976 -18.99379 61(v),18(v) 11. CR ( 1) C 3 1.99958 -10.19686 125(v) 12. CR ( 1) O 4 1.99975 -18.86763 61(v),62(v) 13. LP ( 1) O 2 1.96608 -0.59059 130(v),61(v),126(v),132(v) 17(v),18(v),64(v),65(v) 14. LP ( 2) O 2 1.78294 -0.34451 131(v),127(v),128(v),63(v) 19(v),66(v) 15. LP ( 1) O 4 1.98543 -0.71960 61(v),62(v),69(v),132(v) 129(v),64(v),86(g),67(v) 16. LP ( 2) O 4 1.84108 -0.28102 129(v),132(v),62(v),64(v) 126(r) 17. RY*( 1) C 1 0.00403 0.89196 18. RY*( 2) C 1 0.00173 0.94526 19. RY*( 3) C 1 0.00142 1.43125 20. RY*( 4) C 1 0.00065 1.23085 21. RY*( 5) C 1 0.00043 0.93755 22. RY*( 6) C 1 0.00008 1.72696 23. RY*( 7) C 1 0.00000 1.12945 24. RY*( 8) C 1 0.00000 0.93426 25. RY*( 9) C 1 0.00000 2.54670 26. RY*( 10) C 1 0.00000 23.30572 27. RY*( 11) C 1 0.00000 0.54005 28. RY*( 12) C 1 0.00000 2.76639 29. RY*( 13) C 1 0.00000 1.43746 30. RY*( 14) C 1 0.00000 2.81766 31. RY*( 15) C 1 0.00001 1.06851 32. RY*( 16) C 1 0.00000 1.91698 33. RY*( 17) C 1 0.00000 2.22489 34. RY*( 18) C 1 0.00000 2.43482 35. RY*( 19) C 1 0.00000 2.29828 36. RY*( 20) C 1 0.00000 2.69992 37. RY*( 21) C 1 0.00000 2.49998 38. RY*( 22) C 1 0.00000 2.59372 39. RY*( 1) O 2 0.00254 0.62041 40. RY*( 2) O 2 0.00219 0.76903 41. RY*( 3) O 2 0.00073 1.91175 42. RY*( 4) O 2 0.00036 1.71007 43. RY*( 5) O 2 0.00020 1.37905 44. RY*( 6) O 2 0.00011 1.74556 45. RY*( 7) O 2 0.00012 3.62205 46. RY*( 8) O 2 0.00001 0.84836 47. RY*( 9) O 2 0.00000 4.51825 48. RY*( 10) O 2 0.00001 2.39524 49. RY*( 11) O 2 0.00001 2.08311 50. RY*( 12) O 2 0.00000 4.90692 51. RY*( 13) O 2 0.00000 49.56183 52. RY*( 14) O 2 0.00000 6.81705 53. RY*( 15) O 2 0.00000 4.63235 54. RY*( 16) O 2 0.00000 4.79304 55. RY*( 17) O 2 0.00000 2.20373 56. RY*( 18) O 2 0.00000 6.68089 57. RY*( 19) O 2 0.00000 1.76095 58. RY*( 20) O 2 0.00000 6.63861 59. RY*( 21) O 2 0.00000 0.74952 60. RY*( 22) O 2 0.00000 6.87624 61. RY*( 1) C 3 0.01610 1.08714 62. RY*( 2) C 3 0.00667 1.63587 63. RY*( 3) C 3 0.00320 1.95469 64. RY*( 4) C 3 0.00293 2.02005 65. RY*( 5) C 3 0.00057 2.63225 66. RY*( 6) C 3 0.00030 0.84947 67. RY*( 7) C 3 0.00030 1.53800 68. RY*( 8) C 3 0.00003 1.85321 69. RY*( 9) C 3 0.00001 2.10449 70. RY*( 10) C 3 0.00000 1.19270 71. RY*( 11) C 3 0.00000 0.79512 72. RY*( 12) C 3 0.00000 2.43157 73. RY*( 13) C 3 0.00000 4.28177 74. RY*( 14) C 3 0.00000 2.65155 75. RY*( 15) C 3 0.00000 1.07657 76. RY*( 16) C 3 0.00000 2.77865 77. RY*( 17) C 3 0.00000 17.46063 78. RY*( 18) C 3 0.00000 2.49588 79. RY*( 19) C 3 0.00001 2.65039 80. RY*( 20) C 3 0.00000 2.95256 81. RY*( 21) C 3 0.00000 2.46583 82. RY*( 22) C 3 0.00000 2.44549 83. RY*( 1) O 4 0.00299 1.40210 84. RY*( 2) O 4 0.00102 1.01963 85. RY*( 3) O 4 0.00067 2.20346 86. RY*( 4) O 4 0.00050 0.90389 87. RY*( 5) O 4 0.00012 1.51586 88. RY*( 6) O 4 0.00008 1.46170 89. RY*( 7) O 4 0.00006 1.73499 90. RY*( 8) O 4 0.00002 1.92789 91. RY*( 9) O 4 0.00002 1.87783 92. RY*( 10) O 4 0.00000 1.89999 93. RY*( 11) O 4 0.00000 4.14489 94. RY*( 12) O 4 0.00000 1.71687 95. RY*( 13) O 4 0.00000 1.15693 96. RY*( 14) O 4 0.00000 6.08321 97. RY*( 15) O 4 0.00000 49.59846 98. RY*( 16) O 4 0.00000 6.55528 99. RY*( 17) O 4 0.00000 1.44616 100. RY*( 18) O 4 0.00000 6.55616 101. RY*( 19) O 4 0.00000 3.97873 102. RY*( 20) O 4 0.00000 6.71578 103. RY*( 21) O 4 0.00000 4.36377 104. RY*( 22) O 4 0.00000 6.61789 105. RY*( 1) H 5 0.00029 0.86569 106. RY*( 2) H 5 0.00012 2.21758 107. RY*( 3) H 5 0.00009 1.78242 108. RY*( 4) H 5 0.00008 1.67005 109. RY*( 5) H 5 0.00004 2.50180 110. RY*( 1) H 6 0.00075 0.76014 111. RY*( 2) H 6 0.00018 1.89399 112. RY*( 3) H 6 0.00013 2.06323 113. RY*( 4) H 6 0.00007 1.92804 114. RY*( 5) H 6 0.00002 2.51609 115. RY*( 1) H 7 0.00075 0.76014 116. RY*( 2) H 7 0.00018 1.89399 117. RY*( 3) H 7 0.00013 2.06323 118. RY*( 4) H 7 0.00007 1.92804 119. RY*( 5) H 7 0.00002 2.51609 120. RY*( 1) H 8 0.00166 0.83463 121. RY*( 2) H 8 0.00015 2.48325 122. RY*( 3) H 8 0.00007 2.37196 123. RY*( 4) H 8 0.00006 1.66979 124. RY*( 5) H 8 0.00001 1.91264 125. BD*( 1) C 1 - O 2 0.02072 0.23662 126. BD*( 1) C 1 - H 5 0.00877 0.37748 127. BD*( 1) C 1 - H 6 0.01270 0.37282 128. BD*( 1) C 1 - H 7 0.01270 0.37282 129. BD*( 1) O 2 - C 3 0.09652 0.36624 130. BD*( 1) C 3 - O 4 0.01384 0.62068 131. BD*( 2) C 3 - O 4 0.19700 -0.01409 66(g),63(g) 132. BD*( 1) C 3 - H 8 0.06211 0.33760 ------------------------------- Total Lewis 31.52047 ( 98.5015%) Valence non-Lewis 0.42436 ( 1.3261%) Rydberg non-Lewis 0.05517 ( 0.1724%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\05-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4O2 syn methyl formate Cs\\0,1\C\O,1,1.443266084\C,2,1.338422855,1,115.742315 4\O,3,1.200418024,2,125.8769108,1,0.,0\H,1,1.086355861,2,105.4394042,3 ,180.,0\H,1,1.089344709,2,110.1931873,3,-60.39053646,0\H,1,1.089344709 ,2,110.1931873,3,60.39053646,0\H,3,1.098567772,4,124.9197269,2,180.,0\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-229.1440565\RMSD=8.578e-09\Di pole=-0.7560953,0.,-0.1735934\Quadrupole=-3.5353628,0.4299211,3.105441 7,0.,1.3263158,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 5 04:53:12 2026.