Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610700/Gau-4114.inp" -scrdir="/scratch/webmo-5066/610700/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4115. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------ C4H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 2 B5 1 A4 4 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.49839 B2 1.36911 B3 1.52575 B4 1.20777 B5 1.3354 B6 1.10128 B7 1.10119 B8 1.114 B9 1.114 A1 97.42867 A2 78.81779 A3 134.7365 A4 130.88159 A5 120.71454 A6 120.67838 A7 114.89194 A8 114.89194 D1 0. D2 -180. D3 180. D4 -180. D5 0. D6 109.79842 D7 -109.79842 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 1.498392 3 8 0 1.357614 0.000000 1.675406 4 6 0 1.496786 0.000000 0.295889 5 8 0 2.497114 0.000000 -0.380908 6 6 0 -1.009651 0.000000 2.372411 7 1 0 -0.815254 0.000000 3.456397 8 1 0 -2.054296 0.000000 2.024093 9 1 0 -0.342272 -0.950778 -0.468890 10 1 0 -0.342272 0.950778 -0.468890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498392 0.000000 3 O 2.156409 1.369106 0.000000 4 C 1.525752 1.919996 1.386520 0.000000 5 O 2.525998 3.125275 2.350933 1.207770 0.000000 6 C 2.578319 1.335404 2.467743 3.254869 4.458493 7 H 3.551242 2.120948 2.809499 3.915909 5.069190 8 H 2.883936 2.120494 3.429681 3.949288 5.147753 9 H 1.113996 2.211635 2.896826 2.207034 2.995635 10 H 1.113996 2.211635 2.896826 2.207034 2.995635 6 7 8 9 10 6 C 0.000000 7 H 1.101279 0.000000 8 H 1.101186 1.893864 0.000000 9 H 3.069587 4.066395 3.170169 0.000000 10 H 3.069587 4.066395 3.170169 1.901557 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 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 -1.135078 -0.071900 -0.000000 2 6 0 -0.000000 0.906250 -0.000000 3 8 0 1.020344 -0.006629 0.000000 4 6 0 0.066169 -1.012605 0.000000 5 8 0 0.206488 -2.212196 0.000000 6 6 0 0.002996 2.241651 -0.000000 7 1 0 0.951050 2.802016 -0.000000 8 1 0 -0.942810 2.805620 -0.000000 9 1 0 -1.713711 -0.118710 0.950778 10 1 0 -1.713711 -0.118710 -0.950778 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0475083 2.8317285 2.3313552 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0780795147 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 98 RedAO= T EigKep= 2.15D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.228160726 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22624 -19.16386 -10.34126 -10.27094 -10.22959 Alpha occ. eigenvalues -- -10.19603 -1.15199 -1.05154 -0.80388 -0.75164 Alpha occ. eigenvalues -- -0.60987 -0.55629 -0.51797 -0.51187 -0.48204 Alpha occ. eigenvalues -- -0.43291 -0.42058 -0.40927 -0.36966 -0.36950 Alpha occ. eigenvalues -- -0.29118 -0.25554 Alpha virt. eigenvalues -- -0.01516 0.01006 0.08426 0.10452 0.12206 Alpha virt. eigenvalues -- 0.14166 0.16884 0.20697 0.25282 0.30829 Alpha virt. eigenvalues -- 0.32449 0.33331 0.47969 0.51138 0.53098 Alpha virt. eigenvalues -- 0.53278 0.55204 0.59042 0.63917 0.65579 Alpha virt. eigenvalues -- 0.65951 0.68863 0.73783 0.76235 0.81620 Alpha virt. eigenvalues -- 0.82694 0.84510 0.86852 0.90657 0.91520 Alpha virt. eigenvalues -- 0.97163 1.04217 1.08485 1.09740 1.12020 Alpha virt. eigenvalues -- 1.14471 1.27446 1.33495 1.35365 1.44140 Alpha virt. eigenvalues -- 1.50010 1.58790 1.64810 1.65041 1.68316 Alpha virt. eigenvalues -- 1.73229 1.75269 1.77624 1.84887 1.88005 Alpha virt. eigenvalues -- 1.93028 1.96058 1.98422 2.04584 2.04738 Alpha virt. eigenvalues -- 2.13552 2.24890 2.30331 2.33778 2.35361 Alpha virt. eigenvalues -- 2.37719 2.52172 2.58772 2.70322 2.71141 Alpha virt. eigenvalues -- 2.79219 2.89409 2.96305 3.07296 3.13403 Alpha virt. eigenvalues -- 4.00684 4.05906 4.11615 4.25384 4.51912 Alpha virt. eigenvalues -- 4.64372 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22624 -19.16386 -10.34126 -10.27094 -10.22959 1 1 C 1S 0.00003 -0.00001 0.00089 0.00305 0.99303 2 2S 0.00020 -0.00015 0.00005 -0.00002 0.05077 3 2PX -0.00007 0.00002 -0.00027 -0.00036 0.00044 4 2PY -0.00001 0.00010 -0.00014 -0.00008 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00115 -0.00027 0.00274 0.00273 -0.02241 7 3PX -0.00000 -0.00013 0.00100 0.00076 -0.00396 8 3PY -0.00011 -0.00025 -0.00086 0.00157 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00010 -0.00049 -0.00058 -0.00893 11 4YY -0.00004 0.00004 -0.00022 -0.00018 -0.00919 12 4ZZ 0.00004 -0.00003 -0.00005 -0.00011 -0.00886 13 4XY -0.00001 -0.00004 0.00015 -0.00017 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00001 -0.00004 0.99280 -0.00333 17 2S 0.00033 0.00008 -0.00011 0.04893 -0.00050 18 2PX 0.00033 -0.00000 0.00013 0.00082 0.00021 19 2PY -0.00023 -0.00004 0.00013 -0.00133 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00155 -0.00044 0.00092 -0.01170 0.00694 22 3PX -0.00205 -0.00039 0.00114 0.00279 -0.00360 23 3PY 0.00113 0.00324 -0.00894 -0.00059 -0.00166 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 0.00002 -0.00001 -0.00907 -0.00032 26 4YY -0.00004 -0.00007 0.00000 -0.00842 -0.00034 27 4ZZ -0.00001 0.00001 -0.00011 -0.00961 -0.00019 28 4XY -0.00001 0.00002 -0.00010 -0.00042 -0.00018 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99269 -0.00002 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37 3PX 0.50102 38 3PY 0.42678 39 3PZ 0.65216 40 4XX -0.00053 41 4YY 0.00453 42 4ZZ -0.01261 43 4XY 0.01594 44 4XZ 0.00769 45 4YZ 0.00338 46 4 C 1S 1.99237 47 2S 0.72816 48 2PX 0.66650 49 2PY 0.73321 50 2PZ 0.50702 51 3S 0.31309 52 3PX 0.13905 53 3PY -0.03141 54 3PZ 0.27551 55 4XX -0.00714 56 4YY 0.02619 57 4ZZ -0.02968 58 4XY 0.05766 59 4XZ 0.00615 60 4YZ 0.02508 61 5 O 1S 1.99239 62 2S 0.91179 63 2PX 1.10128 64 2PY 0.92274 65 2PZ 0.83807 66 3S 1.03901 67 3PX 0.64673 68 3PY 0.44375 69 3PZ 0.54274 70 4XX -0.01434 71 4YY 0.00006 72 4ZZ -0.00933 73 4XY 0.00777 74 4XZ 0.00017 75 4YZ 0.01100 76 6 C 1S 1.99162 77 2S 0.68800 78 2PX 0.72772 79 2PY 0.74547 80 2PZ 0.60617 81 3S 0.62089 82 3PX 0.29961 83 3PY 0.27862 84 3PZ 0.49147 85 4XX 0.01505 86 4YY 0.00669 87 4ZZ -0.02619 88 4XY 0.01090 89 4XZ 0.00003 90 4YZ 0.00526 91 7 H 1S 0.51848 92 2S 0.32407 93 8 H 1S 0.51817 94 2S 0.32495 95 9 H 1S 0.50992 96 2S 0.28199 97 10 H 1S 0.50992 98 2S 0.28199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.499032 0.307272 -0.199343 0.310245 -0.064699 -0.068914 2 C 0.307272 4.485589 0.280716 -0.126084 -0.003820 0.649396 3 O -0.199343 0.280716 8.196537 0.236784 -0.047877 -0.048960 4 C 0.310245 -0.126084 0.236784 4.405165 0.610761 -0.009330 5 O -0.064699 -0.003820 -0.047877 0.610761 7.939769 -0.000469 6 C -0.068914 0.649396 -0.048960 -0.009330 -0.000469 5.240438 7 H 0.005189 -0.009886 -0.002461 0.000001 0.000003 0.343736 8 H -0.006860 -0.011838 0.002234 0.000603 0.000002 0.358250 9 H 0.347454 -0.020080 0.003976 -0.013199 0.000079 -0.001412 10 H 0.347454 -0.020080 0.003976 -0.013199 0.000079 -0.001412 7 8 9 10 1 C 0.005189 -0.006860 0.347454 0.347454 2 C -0.009886 -0.011838 -0.020080 -0.020080 3 O -0.002461 0.002234 0.003976 0.003976 4 C 0.000001 0.000603 -0.013199 -0.013199 5 O 0.000003 0.000002 0.000079 0.000079 6 C 0.343736 0.358250 -0.001412 -0.001412 7 H 0.540128 -0.033992 -0.000084 -0.000084 8 H -0.033992 0.533741 0.000491 0.000491 9 H -0.000084 0.000491 0.490526 -0.015834 10 H -0.000084 0.000491 -0.015834 0.490526 Mulliken charges: 1 1 C -0.476829 2 C 0.468813 3 O -0.425581 4 C 0.598253 5 O -0.433829 6 C -0.461323 7 H 0.157450 8 H 0.156877 9 H 0.208084 10 H 0.208084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060661 2 C 0.468813 3 O -0.425581 4 C 0.598253 5 O -0.433829 6 C -0.146995 Electronic spatial extent (au): = 513.8536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1160 Y= 2.4511 Z= 0.0000 Tot= 3.2381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6141 YY= -39.0367 ZZ= -33.1997 XY= 0.8204 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3361 YY= -4.0865 ZZ= 1.7505 XY= 0.8204 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2405 YYY= 14.8094 ZZZ= 0.0000 XYY= 0.7403 XXY= -0.3069 XXZ= 0.0000 XZZ= -0.5175 YZZ= -6.7311 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4509 YYYY= -489.7466 ZZZZ= -36.6556 XXXY= 6.9737 XXXZ= -0.0000 YYYX= 8.8782 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -94.0407 XXZZ= -25.4953 YYZZ= -89.8288 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.2635 N-N= 2.180780795147D+02 E-N=-1.148832518532D+03 KE= 3.024741845030D+02 Symmetry A' KE= 2.900434399077D+02 Symmetry A" KE= 1.243074459533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.226243 29.025557 2 O -19.163858 29.025614 3 O -10.341263 15.888640 4 O -10.270936 15.882103 5 O -10.229591 15.883094 6 O -10.196032 15.879372 7 O -1.151986 2.401552 8 O -1.051539 2.765641 9 O -0.803879 1.750143 10 O -0.751637 1.654073 11 O -0.609871 2.033407 12 O -0.556286 1.712738 13 O -0.517973 1.222892 14 O -0.511869 1.499373 15 O -0.482039 2.095271 16 O -0.432910 1.369443 17 O -0.420579 1.520825 18 O -0.409273 2.051606 19 O -0.369657 1.756850 20 O -0.369500 1.974758 21 O -0.291178 2.347242 22 O -0.255535 1.496898 23 V -0.015161 2.105581 24 V 0.010062 1.521441 25 V 0.084257 1.258517 26 V 0.104517 1.315445 27 V 0.122059 1.533804 28 V 0.141656 1.694005 29 V 0.168839 1.169151 30 V 0.206975 2.096846 31 V 0.252817 1.807207 32 V 0.308289 2.631811 33 V 0.324494 1.226991 34 V 0.333314 1.773555 35 V 0.479693 1.977438 36 V 0.511381 2.017888 37 V 0.530983 2.208269 38 V 0.532778 1.867197 39 V 0.552041 2.031958 40 V 0.590416 2.777393 41 V 0.639174 3.313507 42 V 0.655790 2.475870 43 V 0.659513 2.211615 44 V 0.688635 2.265328 45 V 0.737830 2.269812 46 V 0.762349 2.304890 47 V 0.816201 2.597358 48 V 0.826939 2.763085 49 V 0.845104 2.345004 50 V 0.868521 2.517822 51 V 0.906568 2.514489 52 V 0.915197 2.651431 53 V 0.971627 3.466058 54 V 1.042174 2.933051 55 V 1.084847 2.679981 56 V 1.097397 3.095533 57 V 1.120203 2.335976 58 V 1.144710 2.679050 59 V 1.274459 2.435765 60 V 1.334948 2.497482 61 V 1.353646 3.284890 62 V 1.441398 2.696633 63 V 1.500101 2.688761 64 V 1.587896 2.949215 65 V 1.648098 2.783721 66 V 1.650414 3.127274 67 V 1.683157 3.225964 68 V 1.732290 2.841956 69 V 1.752689 2.937977 70 V 1.776237 2.910943 71 V 1.848868 3.082021 72 V 1.880054 3.491734 73 V 1.930276 3.167853 74 V 1.960576 3.464451 75 V 1.984218 3.412822 76 V 2.045835 3.502775 77 V 2.047377 3.386985 78 V 2.135521 3.515439 79 V 2.248905 3.894945 80 V 2.303310 3.615389 81 V 2.337780 3.592648 82 V 2.353607 4.007748 83 V 2.377195 4.004998 84 V 2.521719 3.833150 85 V 2.587720 4.484389 86 V 2.703224 4.583536 87 V 2.711408 4.038131 88 V 2.792188 4.971597 89 V 2.894094 4.847862 90 V 2.963052 5.203149 91 V 3.072960 5.081329 92 V 3.134033 4.853779 93 V 4.006838 10.119704 94 V 4.059064 10.864172 95 V 4.116153 10.147271 96 V 4.253835 10.534176 97 V 4.519122 10.425868 98 V 4.643716 11.484733 Total kinetic energy from orbitals= 3.024741845030D+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: C4H4O2 Storage needed: 29288 in NPA, 38825 in NBO ( 104857000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.09696 2 C 1 S Val( 2S) 1.09573 -0.30096 3 C 1 S Ryd( 3S) 0.00039 1.38998 4 C 1 S Ryd( 4S) 0.00001 4.23761 5 C 1 px Val( 2p) 1.15952 -0.12747 6 C 1 px Ryd( 3p) 0.00284 0.51322 7 C 1 py Val( 2p) 1.06547 -0.13204 8 C 1 py Ryd( 3p) 0.00193 0.59231 9 C 1 pz Val( 2p) 1.27312 -0.13037 10 C 1 pz Ryd( 3p) 0.00100 0.83007 11 C 1 dxy Ryd( 3d) 0.00120 2.28912 12 C 1 dxz Ryd( 3d) 0.00077 2.11149 13 C 1 dyz Ryd( 3d) 0.00029 1.74368 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.04222 15 C 1 dz2 Ryd( 3d) 0.00110 2.18371 16 C 2 S Cor( 1S) 1.99893 -10.13958 17 C 2 S Val( 2S) 0.85284 -0.18392 18 C 2 S Ryd( 3S) 0.00327 0.95906 19 C 2 S Ryd( 4S) 0.00015 4.06567 20 C 2 px Val( 2p) 0.80946 -0.06462 21 C 2 px Ryd( 3p) 0.00894 0.80483 22 C 2 py Val( 2p) 1.00474 -0.07201 23 C 2 py Ryd( 3p) 0.00471 0.98242 24 C 2 pz Val( 2p) 1.02156 -0.14068 25 C 2 pz Ryd( 3p) 0.00210 0.61834 26 C 2 dxy Ryd( 3d) 0.00167 2.54977 27 C 2 dxz Ryd( 3d) 0.00063 1.95360 28 C 2 dyz Ryd( 3d) 0.00167 2.05470 29 C 2 dx2y2 Ryd( 3d) 0.00128 2.50786 30 C 2 dz2 Ryd( 3d) 0.00044 2.31042 31 O 3 S Cor( 1S) 1.99974 -18.99295 32 O 3 S Val( 2S) 1.65200 -0.93900 33 O 3 S Ryd( 3S) 0.00070 1.98686 34 O 3 S Ryd( 4S) 0.00007 3.99045 35 O 3 px Val( 2p) 1.70877 -0.38290 36 O 3 px Ryd( 3p) 0.00101 1.01170 37 O 3 py Val( 2p) 1.39845 -0.32489 38 O 3 py Ryd( 3p) 0.00068 1.31537 39 O 3 pz Val( 2p) 1.71981 -0.34056 40 O 3 pz Ryd( 3p) 0.00110 1.03225 41 O 3 dxy Ryd( 3d) 0.00555 2.29591 42 O 3 dxz Ryd( 3d) 0.00542 1.76234 43 O 3 dyz Ryd( 3d) 0.00017 1.75607 44 O 3 dx2y2 Ryd( 3d) 0.00314 1.97603 45 O 3 dz2 Ryd( 3d) 0.00273 2.01096 46 C 4 S Cor( 1S) 1.99948 -10.23212 47 C 4 S Val( 2S) 0.80728 -0.20670 48 C 4 S Ryd( 3S) 0.01031 1.15361 49 C 4 S Ryd( 4S) 0.00046 3.67066 50 C 4 px Val( 2p) 0.82761 -0.07194 51 C 4 px Ryd( 3p) 0.00819 0.64670 52 C 4 py Val( 2p) 0.72427 0.01315 53 C 4 py Ryd( 3p) 0.01935 0.75929 54 C 4 pz Val( 2p) 0.77302 -0.15146 55 C 4 pz Ryd( 3p) 0.00215 0.55505 56 C 4 dxy Ryd( 3d) 0.00376 2.72876 57 C 4 dxz Ryd( 3d) 0.00062 1.93267 58 C 4 dyz Ryd( 3d) 0.00220 2.31313 59 C 4 dx2y2 Ryd( 3d) 0.00188 2.55517 60 C 4 dz2 Ryd( 3d) 0.00030 2.36459 61 O 5 S Cor( 1S) 1.99979 -18.89452 62 O 5 S Val( 2S) 1.69983 -0.90940 63 O 5 S Ryd( 3S) 0.00128 2.34986 64 O 5 S Ryd( 4S) 0.00011 3.39741 65 O 5 px Val( 2p) 1.80753 -0.26952 66 O 5 px Ryd( 3p) 0.00143 1.13776 67 O 5 py Val( 2p) 1.59268 -0.32524 68 O 5 py Ryd( 3p) 0.00037 1.37930 69 O 5 pz Val( 2p) 1.41039 -0.25891 70 O 5 pz Ryd( 3p) 0.00067 1.02714 71 O 5 dxy Ryd( 3d) 0.00509 2.01060 72 O 5 dxz Ryd( 3d) 0.00010 1.78734 73 O 5 dyz Ryd( 3d) 0.00480 1.87172 74 O 5 dx2y2 Ryd( 3d) 0.00495 2.37051 75 O 5 dz2 Ryd( 3d) 0.00143 1.98663 76 C 6 S Cor( 1S) 1.99895 -10.05839 77 C 6 S Val( 2S) 1.05686 -0.22734 78 C 6 S Ryd( 3S) 0.00106 1.22383 79 C 6 S Ryd( 4S) 0.00001 3.84167 80 C 6 px Val( 2p) 1.22947 -0.06744 81 C 6 px Ryd( 3p) 0.00220 0.96555 82 C 6 py Val( 2p) 1.12200 -0.05893 83 C 6 py Ryd( 3p) 0.00265 0.52367 84 C 6 pz Val( 2p) 1.08697 -0.12413 85 C 6 pz Ryd( 3p) 0.00142 0.57421 86 C 6 dxy Ryd( 3d) 0.00069 2.26949 87 C 6 dxz Ryd( 3d) 0.00001 1.67695 88 C 6 dyz Ryd( 3d) 0.00079 1.94217 89 C 6 dx2y2 Ryd( 3d) 0.00075 2.29222 90 C 6 dz2 Ryd( 3d) 0.00058 2.13513 91 H 7 S Val( 1S) 0.76268 0.06848 92 H 7 S Ryd( 2S) 0.00089 0.61405 93 H 8 S Val( 1S) 0.76032 0.06120 94 H 8 S Ryd( 2S) 0.00040 0.60005 95 H 9 S Val( 1S) 0.72189 0.04774 96 H 9 S Ryd( 2S) 0.00069 0.61414 97 H 10 S Val( 1S) 0.72189 0.04774 98 H 10 S Ryd( 2S) 0.00069 0.61414 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.60306 1.99912 4.59384 0.01010 6.60306 C 2 0.28761 1.99893 3.68860 0.02486 5.71239 O 3 -0.49935 1.99974 6.47903 0.02058 8.49935 C 4 0.81912 1.99948 3.13218 0.04922 5.18088 O 5 -0.53046 1.99979 6.51043 0.02025 8.53046 C 6 -0.50441 1.99895 4.49530 0.01015 6.50441 H 7 0.23643 0.00000 0.76268 0.00089 0.76357 H 8 0.23928 0.00000 0.76032 0.00040 0.76072 H 9 0.27741 0.00000 0.72189 0.00069 0.72259 H 10 0.27741 0.00000 0.72189 0.00069 0.72259 ======================================================================= * Total * 0.00000 11.99600 31.86616 0.13784 44.00000 Natural Population -------------------------------------------------------- Core 11.99600 ( 99.9667% of 12) Valence 31.86616 ( 99.5817% of 32) Natural Minimal Basis 43.86216 ( 99.6867% of 44) Natural Rydberg Basis 0.13784 ( 0.3133% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.50)3p( 0.01) C 2 [core]2S( 0.85)2p( 2.84)3p( 0.02)3d( 0.01) O 3 [core]2S( 1.65)2p( 4.83)3d( 0.02) C 4 [core]2S( 0.81)2p( 2.32)3S( 0.01)3p( 0.03)3d( 0.01) O 5 [core]2S( 1.70)2p( 4.81)3d( 0.02) C 6 [core]2S( 1.06)2p( 3.44)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.72) H 10 1S( 0.72) 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 43.21625 0.78375 6 12 0 4 2 3 0.15 2(2) 1.90 42.67879 1.32121 6 13 0 3 2 3 0.95 3(3) 1.90 43.01337 0.98663 6 13 0 3 4 3 0.15 4(4) 1.90 42.67879 1.32121 6 13 0 3 2 3 0.95 5(5) 1.90 43.01337 0.98663 6 13 0 3 4 3 0.15 6(6) 1.90 42.67879 1.32121 6 13 0 3 2 3 0.95 7(7) 1.90 43.01337 0.98663 6 13 0 3 4 3 0.15 8(8) 1.90 42.67879 1.32121 6 13 0 3 2 3 0.95 9(9) 1.90 43.01337 0.98663 6 13 0 3 4 3 0.15 10(1) 1.80 42.84629 1.15371 6 12 0 4 1 3 0.85 11(2) 1.80 43.25958 0.74042 6 12 0 4 1 3 0.15 12(3) 1.80 42.67910 1.32090 6 13 0 3 1 3 0.85 13(4) 1.80 42.49156 1.50844 6 12 0 4 1 3 0.88 14(5) 1.80 43.25958 0.74042 6 12 0 4 1 3 0.15 15(1) 1.70 43.25958 0.74042 6 12 0 4 0 3 0.15 16(2) 1.70 43.25958 0.74042 6 12 0 4 0 3 0.15 17(1) 1.60 43.25958 0.74042 6 12 0 4 0 3 0.15 18(2) 1.60 43.25958 0.74042 6 12 0 4 0 3 0.15 19(1) 1.50 43.25958 0.74042 6 12 0 4 0 3 0.15 20(2) 1.50 43.25958 0.74042 6 12 0 4 0 3 0.15 21(1) 1.70 43.25958 0.74042 6 12 0 4 0 3 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99602 ( 99.967% of 12) Valence Lewis 31.26356 ( 97.699% of 32) ================== ============================ Total Lewis 43.25958 ( 98.317% of 44) ----------------------------------------------------- Valence non-Lewis 0.66142 ( 1.503% of 44) Rydberg non-Lewis 0.07900 ( 0.180% of 44) ================== ============================ Total non-Lewis 0.74042 ( 1.683% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96753) BD ( 1) C 1 - C 2 ( 51.06%) 0.7146* C 1 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.07%) -0.0001 0.4946 -0.0084 -0.0001 0.5020 0.0060 0.7088 0.0101 0.0000 -0.0000 0.0227 -0.0000 -0.0000 0.0088 -0.0124 ( 48.94%) 0.6996* C 2 s( 31.36%)p 2.19( 68.58%)d 0.00( 0.06%) -0.0003 0.5596 0.0217 -0.0008 -0.6891 -0.0125 -0.4575 0.0366 0.0000 0.0000 0.0219 0.0000 0.0000 0.0013 -0.0123 2. (1.97541) BD ( 1) C 1 - C 4 ( 52.36%) 0.7236* C 1 s( 20.43%)p 3.89( 79.49%)d 0.00( 0.08%) -0.0000 0.4519 0.0076 0.0015 0.5483 -0.0136 -0.7029 -0.0097 0.0000 -0.0000 -0.0237 -0.0000 -0.0000 0.0089 -0.0127 ( 47.64%) 0.6902* C 4 s( 38.77%)p 1.58( 61.15%)d 0.00( 0.08%) -0.0002 0.6214 0.0402 0.0022 -0.7026 -0.0165 0.3413 -0.0321 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0075 -0.0053 3. (1.96838) BD ( 1) C 1 - H 9 ( 63.68%) 0.7980* C 1 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0002 -0.5246 0.0008 0.0004 0.4724 0.0199 0.0311 0.0019 -0.7068 0.0179 -0.0008 0.0129 0.0027 -0.0037 -0.0170 ( 36.32%) 0.6026* H 9 s(100.00%) -1.0000 -0.0016 4. (1.96838) BD ( 1) C 1 - H 10 ( 63.68%) 0.7980* C 1 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0002 -0.5246 0.0008 0.0004 0.4724 0.0199 0.0311 0.0019 0.7068 -0.0179 -0.0008 -0.0129 -0.0027 -0.0037 -0.0170 ( 36.32%) 0.6026* H 10 s(100.00%) -1.0000 -0.0016 5. (1.98294) BD ( 1) C 2 - O 3 ( 31.63%) 0.5624* C 2 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0003 0.4889 -0.0103 -0.0008 0.7194 0.0611 -0.4876 0.0168 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0073 -0.0191 ( 68.37%) 0.8269* O 3 s( 29.67%)p 2.36( 70.03%)d 0.01( 0.30%) -0.0002 0.5447 -0.0057 0.0025 -0.4978 0.0098 0.6726 0.0083 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0201 -0.0302 6. (1.99121) BD ( 1) C 2 - C 6 ( 51.97%) 0.7209* C 2 s( 44.54%)p 1.24( 55.43%)d 0.00( 0.02%) -0.0001 0.6673 -0.0116 0.0009 0.0487 0.0124 0.7428 0.0083 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0137 -0.0055 ( 48.03%) 0.6930* C 6 s( 38.08%)p 1.62( 61.87%)d 0.00( 0.05%) 0.0001 0.6168 -0.0195 0.0013 0.0136 0.0032 -0.7857 -0.0330 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0186 -0.0132 7. (1.98270) BD ( 2) C 2 - C 6 ( 48.20%) 0.6943* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 -0.0015 0.0233 0.0000 0.0000 ( 51.80%) 0.7197* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0231 0.0000 -0.0010 -0.0273 0.0000 0.0000 8. (1.98696) BD ( 1) O 3 - C 4 ( 69.79%) 0.8354* O 3 s( 25.73%)p 2.87( 73.98%)d 0.01( 0.29%) -0.0001 0.5072 -0.0041 0.0023 -0.4425 0.0138 -0.7373 -0.0094 0.0000 0.0000 0.0446 0.0000 0.0000 0.0144 -0.0267 ( 30.21%) 0.5496* C 4 s( 26.80%)p 2.72( 73.00%)d 0.01( 0.20%) -0.0001 0.5177 0.0033 -0.0049 0.6953 0.0567 0.4933 -0.0085 0.0000 0.0000 0.0411 0.0000 0.0000 0.0061 -0.0157 9. (1.99797) BD ( 1) C 4 - O 5 ( 34.17%) 0.5845* C 4 s( 34.57%)p 1.89( 65.32%)d 0.00( 0.10%) -0.0002 0.5845 -0.0637 -0.0019 0.1290 0.0101 -0.7960 -0.0539 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0282 -0.0090 ( 65.83%) 0.8114* O 5 s( 42.11%)p 1.37( 57.51%)d 0.01( 0.38%) 0.0000 0.6487 -0.0151 -0.0021 -0.0575 -0.0014 0.7561 -0.0088 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.0539 -0.0285 10. (1.99475) BD ( 2) C 4 - O 5 ( 32.18%) 0.5673* C 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0352 0.0000 0.0049 -0.0389 0.0000 0.0000 ( 67.82%) 0.8235* O 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0108 0.0000 -0.0067 0.0578 0.0000 0.0000 11. (1.98132) BD ( 1) C 6 - H 7 ( 61.74%) 0.7857* C 6 s( 30.39%)p 2.29( 69.56%)d 0.00( 0.05%) -0.0002 0.5512 0.0087 -0.0004 0.7059 -0.0098 0.4438 0.0173 0.0000 0.0000 0.0148 0.0000 0.0000 0.0119 -0.0129 ( 38.26%) 0.6186* H 7 s(100.00%) 1.0000 0.0015 12. (1.97512) BD ( 1) C 6 - H 8 ( 61.64%) 0.7851* C 6 s( 31.53%)p 2.17( 68.42%)d 0.00( 0.05%) 0.0006 -0.5614 -0.0069 0.0007 0.7078 -0.0094 -0.4275 -0.0185 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0118 0.0136 ( 38.36%) 0.6193* H 8 s(100.00%) -1.0000 -0.0005 13. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99894) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 15. (1.99974) CR ( 1) O 3 s(100.00%) 1.0000 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 16. (1.99948) CR ( 1) C 4 s(100.00%) 1.0000 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 17. (1.99979) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99896) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0003 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 19. (1.97845) LP ( 1) O 3 s( 44.55%)p 1.24( 55.33%)d 0.00( 0.12%) -0.0002 0.6674 0.0029 -0.0030 0.7438 0.0011 0.0116 -0.0012 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0308 0.0155 20. (1.72517) LP ( 2) O 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0018 0.0000 -0.0556 -0.0033 0.0000 0.0000 21. (1.97502) LP ( 1) O 5 s( 57.62%)p 0.73( 42.32%)d 0.00( 0.05%) -0.0005 0.7591 0.0086 0.0009 0.1128 0.0007 -0.6407 -0.0036 0.0000 0.0000 0.0062 0.0000 0.0000 0.0181 0.0125 22. (1.81224) LP ( 2) O 5 s( 0.24%)p99.99( 99.48%)d 1.18( 0.28%) -0.0001 0.0486 -0.0006 0.0001 -0.9905 -0.0070 -0.1170 -0.0020 -0.0000 -0.0000 -0.0516 -0.0000 -0.0000 0.0113 -0.0009 23. (0.00221) RY*( 1) C 1 s( 2.98%)p31.06( 92.70%)d 1.45( 4.32%) 0.0000 -0.0129 0.1679 -0.0383 0.0093 -0.6953 0.0030 0.6659 -0.0000 0.0000 -0.0053 0.0000 0.0000 -0.2061 -0.0263 24. (0.00134) RY*( 2) C 1 s( 8.10%)p11.10( 89.90%)d 0.25( 2.00%) 0.0000 -0.0131 0.2825 -0.0311 0.0092 -0.5961 0.0243 -0.7369 -0.0000 0.0000 -0.0548 0.0000 0.0000 -0.1265 -0.0323 25. (0.00055) RY*( 3) C 1 s( 0.00%)p 1.00( 19.11%)d 4.23( 80.89%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0267 0.4364 0.0000 0.7554 0.4881 0.0000 0.0000 26. (0.00031) RY*( 4) C 1 s( 6.50%)p 0.45( 2.93%)d13.94( 90.57%) -0.0000 -0.0156 0.2533 -0.0241 0.0003 -0.1583 0.0069 0.0647 -0.0000 0.0000 -0.0690 0.0000 0.0000 0.9397 0.1338 27. (0.00021) RY*( 5) C 1 s( 0.00%)p 1.00( 4.26%)d22.49( 95.74%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0030 0.2063 0.0000 -0.6122 0.7633 -0.0000 -0.0000 28. (0.00013) RY*( 6) C 1 s( 0.00%)p 1.00( 76.67%)d 0.30( 23.33%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0163 0.8754 0.0000 -0.2328 -0.4232 0.0000 -0.0000 29. (0.00007) RY*( 7) C 1 s( 77.64%)p 0.15( 11.94%)d 0.13( 10.41%) 30. (0.00002) RY*( 8) C 1 s( 8.81%)p 0.02( 0.21%)d10.33( 90.98%) 31. (0.00002) RY*( 9) C 1 s( 20.47%)p 0.09( 1.88%)d 3.79( 77.65%) 32. (0.00000) RY*(10) C 1 s( 75.57%)p 0.01( 0.58%)d 0.32( 23.85%) 33. (0.00660) RY*( 1) C 2 s( 13.00%)p 6.40( 83.21%)d 0.29( 3.79%) 0.0000 0.0225 0.3561 -0.0519 0.0536 -0.8910 -0.0018 0.1878 -0.0000 -0.0000 -0.1073 -0.0000 -0.0000 0.1616 0.0157 34. (0.00377) RY*( 2) C 2 s( 22.08%)p 2.73( 60.29%)d 0.80( 17.63%) -0.0000 -0.0321 0.4646 0.0622 0.0007 0.3871 0.0294 0.6724 0.0000 0.0000 0.0882 0.0000 0.0000 0.4093 0.0320 35. (0.00254) RY*( 3) C 2 s( 0.00%)p 1.00( 46.54%)d 1.15( 53.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.6814 0.0000 0.1552 -0.7145 0.0000 0.0000 36. (0.00244) RY*( 4) C 2 s( 43.21%)p 1.17( 50.38%)d 0.15( 6.41%) 0.0000 0.0190 0.6569 0.0118 -0.0040 0.1610 0.0026 -0.6913 0.0000 0.0000 -0.0119 0.0000 0.0000 0.2446 -0.0645 37. (0.00140) RY*( 5) C 2 s( 0.00%)p 1.00( 38.67%)d 1.59( 61.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.6218 0.0000 -0.6377 0.4547 0.0000 0.0000 38. (0.00076) RY*( 6) C 2 s( 2.45%)p 0.63( 1.54%)d39.17( 96.01%) -0.0000 -0.0098 -0.0445 0.1498 -0.0453 0.1067 0.0123 0.0424 -0.0000 -0.0000 -0.9653 -0.0000 -0.0000 0.0753 -0.1503 39. (0.00025) RY*( 7) C 2 s( 24.08%)p 0.12( 2.88%)d 3.03( 73.04%) -0.0000 -0.0128 0.4590 0.1729 0.0109 0.0560 -0.0011 0.1598 -0.0000 -0.0000 -0.0343 -0.0000 -0.0000 -0.8496 -0.0867 40. (0.00009) RY*( 8) C 2 s( 91.55%)p 0.01( 1.31%)d 0.08( 7.14%) 41. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 42. (0.00002) RY*(10) C 2 s( 3.82%)p 0.12( 0.45%)d25.03( 95.73%) 43. (0.00114) RY*( 1) O 3 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9771 0.0000 -0.1001 0.1879 0.0000 0.0000 44. (0.00100) RY*( 2) O 3 s( 1.72%)p37.97( 65.37%)d19.11( 32.91%) 0.0000 -0.0084 0.1039 0.0797 -0.0185 0.7444 -0.0038 0.3149 0.0000 0.0000 -0.0673 0.0000 0.0000 -0.5605 0.1020 45. (0.00086) RY*( 3) O 3 s( 73.79%)p 0.10( 7.11%)d 0.26( 19.10%) 0.0000 0.0068 0.8586 0.0257 -0.0043 -0.0917 0.0211 0.2495 0.0000 0.0000 0.3977 0.0000 0.0000 0.1515 0.0995 46. (0.00042) RY*( 4) O 3 s( 4.50%)p17.76( 79.99%)d 3.44( 15.50%) 0.0000 -0.0039 0.1990 0.0735 -0.0089 0.1586 0.0290 -0.8797 -0.0000 -0.0000 0.2724 -0.0000 -0.0000 -0.2788 -0.0555 47. (0.00013) RY*( 5) O 3 s( 0.00%)p 1.00( 4.51%)d21.19( 95.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.2116 0.0000 -0.3558 0.9101 0.0000 0.0000 48. (0.00012) RY*( 6) O 3 s( 16.25%)p 2.35( 38.25%)d 2.80( 45.51%) 0.0000 0.0074 0.0732 0.3963 -0.0324 -0.6094 -0.0106 0.1000 -0.0000 -0.0000 -0.1467 -0.0000 -0.0000 -0.6571 0.0415 49. (0.00007) RY*( 7) O 3 s( 19.11%)p 0.26( 4.90%)d 3.98( 75.99%) 50. (0.00006) RY*( 8) O 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 51. (0.00002) RY*( 9) O 3 s( 5.71%)p 0.34( 1.91%)d16.19( 92.38%) 52. (0.00000) RY*(10) O 3 s( 78.97%)p 0.04( 3.13%)d 0.23( 17.90%) 53. (0.01955) RY*( 1) C 4 s( 22.69%)p 3.40( 77.14%)d 0.01( 0.17%) 0.0000 0.0563 0.4689 -0.0616 0.0126 -0.1130 -0.0551 0.8692 0.0000 0.0000 0.0136 0.0000 0.0000 0.0267 -0.0286 54. (0.01111) RY*( 2) C 4 s( 7.68%)p 9.14( 70.25%)d 2.87( 22.07%) 0.0000 0.0103 0.2769 -0.0082 0.0748 -0.7957 0.0038 -0.2523 -0.0000 -0.0000 -0.4284 -0.0000 -0.0000 0.1862 0.0505 55. (0.00495) RY*( 3) C 4 s( 48.58%)p 0.36( 17.48%)d 0.70( 33.93%) 0.0000 -0.0122 0.6825 0.1413 -0.0008 0.2220 -0.0587 -0.3495 0.0000 0.0000 0.4139 0.0000 0.0000 0.4064 0.0533 56. (0.00262) RY*( 4) C 4 s( 0.00%)p 1.00( 2.78%)d35.02( 97.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 0.1613 0.0000 0.2477 0.9544 0.0000 0.0000 57. (0.00181) RY*( 5) C 4 s( 5.46%)p 4.75( 25.97%)d12.55( 68.57%) 0.0000 -0.0065 0.0934 0.2141 0.0148 0.5080 -0.0064 0.0372 0.0000 0.0000 -0.7681 0.0000 0.0000 0.2905 0.1063 58. (0.00159) RY*( 6) C 4 s( 0.00%)p 1.00( 78.61%)d 0.27( 21.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0323 0.8860 0.0000 -0.4614 -0.0314 0.0000 0.0000 59. (0.00026) RY*( 7) C 4 s( 61.39%)p 0.01( 0.43%)d 0.62( 38.18%) 0.0000 0.0003 0.1954 0.7588 0.0127 -0.0539 0.0064 -0.0351 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.6010 0.1431 60. (0.00011) RY*( 8) C 4 s( 50.77%)p 0.18( 9.02%)d 0.79( 40.21%) 0.0000 0.0208 -0.4266 0.5704 -0.0101 -0.2003 0.0038 0.2235 0.0000 0.0000 0.2164 0.0000 0.0000 0.5941 0.0478 61. (0.00008) RY*( 9) C 4 s( 0.00%)p 1.00( 18.76%)d 4.33( 81.24%) 62. (0.00001) RY*(10) C 4 s( 3.27%)p 0.07( 0.23%)d29.48( 96.49%) 63. (0.00156) RY*( 1) O 5 s( 18.93%)p 4.14( 78.41%)d 0.14( 2.66%) -0.0000 0.0073 0.4185 -0.1188 -0.0123 0.8528 0.0169 0.2374 0.0000 0.0000 0.0972 0.0000 0.0000 0.1108 0.0696 64. (0.00086) RY*( 2) O 5 s( 63.94%)p 0.55( 35.32%)d 0.01( 0.74%) 0.0000 0.0060 0.7978 0.0533 0.0041 -0.4813 0.0172 0.3482 0.0000 0.0000 -0.0648 0.0000 0.0000 0.0250 0.0503 65. (0.00065) RY*( 3) O 5 s( 0.00%)p 1.00( 96.65%)d 0.03( 3.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.9831 0.0000 -0.1727 0.0611 0.0000 0.0000 66. (0.00021) RY*( 4) O 5 s( 33.94%)p 0.15( 4.99%)d 1.80( 61.08%) -0.0000 -0.0162 0.0232 0.5819 0.0021 0.1604 -0.0453 0.1487 -0.0000 -0.0000 -0.1326 -0.0000 -0.0000 -0.7193 -0.2751 67. (0.00007) RY*( 5) O 5 s( 24.49%)p 2.42( 59.37%)d 0.66( 16.14%) 68. (0.00002) RY*( 6) O 5 s( 3.26%)p 0.61( 1.97%)d29.09( 94.77%) 69. (0.00001) RY*( 7) O 5 s( 0.00%)p 1.00( 3.00%)d32.37( 97.00%) 70. (0.00001) RY*( 8) O 5 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 71. (0.00001) RY*( 9) O 5 s( 53.47%)p 0.38( 20.08%)d 0.49( 26.45%) 72. (0.00000) RY*(10) O 5 s( 2.00%)p 0.27( 0.54%)d48.83( 97.47%) 73. (0.00257) RY*( 1) C 6 s( 7.63%)p11.48( 87.56%)d 0.63( 4.81%) -0.0000 0.0027 0.2761 0.0070 -0.0157 -0.8482 -0.0261 0.3940 -0.0000 -0.0000 0.2171 -0.0000 -0.0000 0.0316 -0.0056 74. (0.00093) RY*( 2) C 6 s( 36.04%)p 1.69( 60.87%)d 0.09( 3.09%) -0.0000 0.0011 0.5993 0.0344 0.0099 0.4476 -0.0381 0.6379 0.0000 0.0000 -0.1752 0.0000 0.0000 -0.0084 -0.0101 75. (0.00059) RY*( 3) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9918 0.0000 0.0920 -0.0865 0.0000 0.0000 76. (0.00009) RY*( 4) C 6 s( 47.21%)p 0.80( 37.78%)d 0.32( 15.01%) 77. (0.00005) RY*( 5) C 6 s( 3.54%)p 2.00( 7.07%)d25.28( 89.40%) 78. (0.00000) RY*( 6) C 6 s( 98.06%)p 0.01( 0.56%)d 0.01( 1.38%) 79. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 80. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 81. (0.00001) RY*( 9) C 6 s( 7.06%)p 0.86( 6.10%)d12.31( 86.84%) 82. (0.00001) RY*(10) C 6 s( 0.48%)p 0.44( 0.21%)d99.99( 99.31%) 83. (0.00089) RY*( 1) H 7 s(100.00%) -0.0015 1.0000 84. (0.00040) RY*( 1) H 8 s(100.00%) -0.0005 1.0000 85. (0.00070) RY*( 1) H 9 s(100.00%) -0.0016 1.0000 86. (0.00070) RY*( 1) H 10 s(100.00%) -0.0016 1.0000 87. (0.02366) BD*( 1) C 1 - C 2 ( 48.94%) 0.6996* C 1 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.07%) 0.0001 -0.4946 0.0084 0.0001 -0.5020 -0.0060 -0.7088 -0.0101 -0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0088 0.0124 ( 51.06%) -0.7146* C 2 s( 31.36%)p 2.19( 68.58%)d 0.00( 0.06%) 0.0003 -0.5596 -0.0217 0.0008 0.6891 0.0125 0.4575 -0.0366 -0.0000 -0.0000 -0.0219 -0.0000 -0.0000 -0.0013 0.0123 88. (0.07002) BD*( 1) C 1 - C 4 ( 47.64%) 0.6902* C 1 s( 20.43%)p 3.89( 79.49%)d 0.00( 0.08%) 0.0000 -0.4519 -0.0076 -0.0015 -0.5483 0.0136 0.7029 0.0097 -0.0000 0.0000 0.0237 0.0000 0.0000 -0.0089 0.0127 ( 52.36%) -0.7236* C 4 s( 38.77%)p 1.58( 61.15%)d 0.00( 0.08%) 0.0002 -0.6214 -0.0402 -0.0022 0.7026 0.0165 -0.3413 0.0321 -0.0000 -0.0000 0.0265 -0.0000 -0.0000 -0.0075 0.0053 89. (0.01109) BD*( 1) C 1 - H 9 ( 36.32%) 0.6026* C 1 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) -0.0002 0.5246 -0.0008 -0.0004 -0.4724 -0.0199 -0.0311 -0.0019 0.7068 -0.0179 0.0008 -0.0129 -0.0027 0.0037 0.0170 ( 63.68%) -0.7980* H 9 s(100.00%) 1.0000 0.0016 90. (0.01109) BD*( 1) C 1 - H 10 ( 36.32%) 0.6026* C 1 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) -0.0002 0.5246 -0.0008 -0.0004 -0.4724 -0.0199 -0.0311 -0.0019 -0.7068 0.0179 0.0008 0.0129 0.0027 0.0037 0.0170 ( 63.68%) -0.7980* H 10 s(100.00%) 1.0000 0.0016 91. (0.03854) BD*( 1) C 2 - O 3 ( 68.37%) 0.8269* C 2 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0003 0.4889 -0.0103 -0.0008 0.7194 0.0611 -0.4876 0.0168 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0073 -0.0191 ( 31.63%) -0.5624* O 3 s( 29.67%)p 2.36( 70.03%)d 0.01( 0.30%) -0.0002 0.5447 -0.0057 0.0025 -0.4978 0.0098 0.6726 0.0083 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0201 -0.0302 92. (0.02121) BD*( 1) C 2 - C 6 ( 48.03%) 0.6930* C 2 s( 44.54%)p 1.24( 55.43%)d 0.00( 0.02%) 0.0001 -0.6673 0.0116 -0.0009 -0.0487 -0.0124 -0.7428 -0.0083 -0.0000 -0.0000 -0.0027 -0.0000 -0.0000 0.0137 0.0055 ( 51.97%) -0.7209* C 6 s( 38.08%)p 1.62( 61.87%)d 0.00( 0.05%) -0.0001 -0.6168 0.0195 -0.0013 -0.0136 -0.0032 0.7857 0.0330 -0.0000 -0.0000 0.0013 -0.0000 -0.0000 0.0186 0.0132 93. (0.12791) BD*( 2) C 2 - C 6 ( 51.80%) 0.7197* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 -0.0015 0.0233 0.0000 0.0000 ( 48.20%) -0.6943* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0231 0.0000 -0.0010 -0.0273 0.0000 0.0000 94. (0.12430) BD*( 1) O 3 - C 4 ( 30.21%) 0.5496* O 3 s( 25.73%)p 2.87( 73.98%)d 0.01( 0.29%) 0.0001 -0.5072 0.0041 -0.0023 0.4425 -0.0138 0.7373 0.0094 -0.0000 -0.0000 -0.0446 -0.0000 -0.0000 -0.0144 0.0267 ( 69.79%) -0.8354* C 4 s( 26.80%)p 2.72( 73.00%)d 0.01( 0.20%) 0.0001 -0.5177 -0.0033 0.0049 -0.6953 -0.0567 -0.4933 0.0085 -0.0000 -0.0000 -0.0411 -0.0000 -0.0000 -0.0061 0.0157 95. (0.02757) BD*( 1) C 4 - O 5 ( 65.83%) 0.8114* C 4 s( 34.57%)p 1.89( 65.32%)d 0.00( 0.10%) -0.0002 0.5845 -0.0637 -0.0019 0.1290 0.0101 -0.7960 -0.0539 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0282 -0.0090 ( 34.17%) -0.5845* O 5 s( 42.11%)p 1.37( 57.51%)d 0.01( 0.38%) 0.0000 0.6487 -0.0151 -0.0021 -0.0575 -0.0014 0.7561 -0.0088 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.0539 -0.0285 96. (0.19425) BD*( 2) C 4 - O 5 ( 67.82%) 0.8235* C 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0352 0.0000 0.0049 -0.0389 0.0000 0.0000 ( 32.18%) -0.5673* O 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0108 0.0000 -0.0067 0.0578 0.0000 0.0000 97. (0.00742) BD*( 1) C 6 - H 7 ( 38.26%) 0.6186* C 6 s( 30.39%)p 2.29( 69.56%)d 0.00( 0.05%) 0.0002 -0.5512 -0.0087 0.0004 -0.7059 0.0098 -0.4438 -0.0173 -0.0000 -0.0000 -0.0148 -0.0000 -0.0000 -0.0119 0.0129 ( 61.74%) -0.7857* H 7 s(100.00%) -1.0000 -0.0015 98. (0.00435) BD*( 1) C 6 - H 8 ( 38.36%) 0.6193* C 6 s( 31.53%)p 2.17( 68.42%)d 0.00( 0.05%) -0.0006 0.5614 0.0069 -0.0007 -0.7078 0.0094 0.4275 0.0185 -0.0000 -0.0000 -0.0144 -0.0000 -0.0000 0.0118 -0.0136 ( 61.64%) -0.7851* H 8 s(100.00%) 1.0000 0.0005 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 - C 2 90.0 40.8 90.0 54.8 14.0 90.0 211.0 9.8 2. BD ( 1) C 1 - C 4 90.0 321.9 90.0 306.9 15.1 90.0 156.7 14.8 3. BD ( 1) C 1 - H 9 31.4 184.6 35.6 183.8 4.2 -- -- -- 4. BD ( 1) C 1 - H 10 148.6 184.6 144.4 183.8 4.2 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 318.2 90.0 328.9 10.7 90.0 125.6 12.6 6. BD ( 1) C 2 - C 6 90.0 89.9 90.0 85.3 4.5 90.0 271.2 1.3 7. BD ( 2) C 2 - C 6 90.0 89.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - C 4 90.0 226.5 90.0 240.1 13.6 90.0 32.8 13.7 9. BD ( 1) C 4 - O 5 90.0 276.7 90.0 279.3 2.6 90.0 94.5 2.2 10. BD ( 2) C 4 - O 5 90.0 276.7 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 6 - H 7 90.0 30.6 90.0 33.5 2.9 -- -- -- 12. BD ( 1) C 6 - H 8 90.0 149.2 90.0 147.4 1.8 -- -- -- 19. LP ( 1) O 3 -- -- 90.0 0.8 -- -- -- -- 20. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1) O 5 -- -- 90.0 280.0 -- -- -- -- 22. LP ( 2) O 5 -- -- 90.0 186.8 -- -- -- -- 93. BD*( 2) C 2 - C 6 90.0 89.9 0.0 0.0 90.0 0.0 0.0 90.0 94. BD*( 1) O 3 - C 4 90.0 226.5 90.0 240.1 13.6 90.0 32.8 13.7 96. BD*( 2) C 4 - O 5 90.0 276.7 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 - C 2 / 55. RY*( 3) C 4 1.25 2.20 0.047 1. BD ( 1) C 1 - C 2 / 73. RY*( 1) C 6 1.87 1.66 0.050 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 1 - C 4 1.03 0.96 0.028 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 2 - O 3 0.54 0.96 0.020 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - C 6 3.41 1.28 0.059 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) O 3 - C 4 2.20 0.92 0.041 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 4 - O 5 13.03 1.23 0.113 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 6 - H 7 2.48 1.08 0.046 2. BD ( 1) C 1 - C 4 / 34. RY*( 2) C 2 0.51 1.90 0.028 2. BD ( 1) C 1 - C 4 / 63. RY*( 1) O 5 1.88 2.13 0.057 2. BD ( 1) C 1 - C 4 / 87. BD*( 1) C 1 - C 2 1.71 1.01 0.037 2. BD ( 1) C 1 - C 4 / 88. BD*( 1) C 1 - C 4 0.61 0.95 0.022 2. BD ( 1) C 1 - C 4 / 91. BD*( 1) C 2 - O 3 4.73 0.95 0.060 2. BD ( 1) C 1 - C 4 / 92. BD*( 1) C 2 - C 6 11.03 1.28 0.106 2. BD ( 1) C 1 - C 4 / 94. BD*( 1) O 3 - C 4 0.84 0.92 0.025 2. BD ( 1) C 1 - C 4 / 95. BD*( 1) C 4 - O 5 0.78 1.22 0.027 3. BD ( 1) C 1 - H 9 / 93. BD*( 2) C 2 - C 6 3.01 0.57 0.038 3. BD ( 1) C 1 - H 9 / 96. BD*( 2) C 4 - O 5 3.82 0.53 0.042 4. BD ( 1) C 1 - H 10 / 93. BD*( 2) C 2 - C 6 3.01 0.57 0.038 4. BD ( 1) C 1 - H 10 / 96. BD*( 2) C 4 - O 5 3.82 0.53 0.042 5. BD ( 1) C 2 - O 3 / 57. RY*( 5) C 4 0.90 3.11 0.047 5. BD ( 1) C 2 - O 3 / 74. RY*( 2) C 6 0.79 1.81 0.034 5. BD ( 1) C 2 - O 3 / 92. BD*( 1) C 2 - C 6 1.47 1.55 0.043 5. BD ( 1) C 2 - O 3 / 94. BD*( 1) O 3 - C 4 0.57 1.19 0.024 5. BD ( 1) C 2 - O 3 / 95. BD*( 1) C 4 - O 5 8.99 1.49 0.104 5. BD ( 1) C 2 - O 3 / 98. BD*( 1) C 6 - H 8 1.04 1.34 0.033 6. BD ( 1) C 2 - C 6 / 23. RY*( 1) C 1 0.76 1.45 0.030 6. BD ( 1) C 2 - C 6 / 87. BD*( 1) C 1 - C 2 2.52 1.15 0.048 6. BD ( 1) C 2 - C 6 / 91. BD*( 1) C 2 - O 3 0.74 1.09 0.026 6. BD ( 1) C 2 - C 6 / 94. BD*( 1) O 3 - C 4 0.94 1.06 0.029 6. BD ( 1) C 2 - C 6 / 97. BD*( 1) C 6 - H 7 1.08 1.22 0.032 6. BD ( 1) C 2 - C 6 / 98. BD*( 1) C 6 - H 8 0.70 1.21 0.026 7. BD ( 2) C 2 - C 6 / 43. RY*( 1) O 3 0.79 1.34 0.029 7. BD ( 2) C 2 - C 6 / 89. BD*( 1) C 1 - H 9 2.43 0.69 0.037 7. BD ( 2) C 2 - C 6 / 90. BD*( 1) C 1 - H 10 2.43 0.69 0.037 7. BD ( 2) C 2 - C 6 / 93. BD*( 2) C 2 - C 6 0.68 0.32 0.014 8. BD ( 1) O 3 - C 4 / 33. RY*( 1) C 2 1.45 1.71 0.044 8. BD ( 1) O 3 - C 4 / 34. RY*( 2) C 2 1.04 2.14 0.042 8. BD ( 1) O 3 - C 4 / 64. RY*( 2) O 5 1.06 3.22 0.052 8. BD ( 1) O 3 - C 4 / 87. BD*( 1) C 1 - C 2 0.68 1.24 0.026 8. BD ( 1) O 3 - C 4 / 91. BD*( 1) C 2 - O 3 0.84 1.18 0.028 8. BD ( 1) O 3 - C 4 / 92. BD*( 1) C 2 - C 6 8.10 1.51 0.099 9. BD ( 1) C 4 - O 5 / 53. RY*( 1) C 4 1.61 1.79 0.048 9. BD ( 1) C 4 - O 5 / 91. BD*( 1) C 2 - O 3 0.85 1.43 0.031 10. BD ( 2) C 4 - O 5 / 89. BD*( 1) C 1 - H 9 1.04 0.80 0.026 10. BD ( 2) C 4 - O 5 / 90. BD*( 1) C 1 - H 10 1.04 0.80 0.026 10. BD ( 2) C 4 - O 5 / 96. BD*( 2) C 4 - O 5 0.65 0.39 0.015 11. BD ( 1) C 6 - H 7 / 33. RY*( 1) C 2 0.97 1.37 0.033 11. BD ( 1) C 6 - H 7 / 36. RY*( 4) C 2 1.27 1.56 0.040 11. BD ( 1) C 6 - H 7 / 87. BD*( 1) C 1 - C 2 7.24 0.90 0.072 11. BD ( 1) C 6 - H 7 / 92. BD*( 1) C 2 - C 6 1.13 1.17 0.032 12. BD ( 1) C 6 - H 8 / 33. RY*( 1) C 2 0.63 1.37 0.026 12. BD ( 1) C 6 - H 8 / 34. RY*( 2) C 2 1.14 1.80 0.041 12. BD ( 1) C 6 - H 8 / 91. BD*( 1) C 2 - O 3 10.95 0.85 0.086 12. BD ( 1) C 6 - H 8 / 92. BD*( 1) C 2 - C 6 1.70 1.18 0.040 13. CR ( 1) C 1 / 33. RY*( 1) C 2 0.52 10.94 0.067 13. CR ( 1) C 1 / 34. RY*( 2) C 2 1.17 11.37 0.103 13. CR ( 1) C 1 / 54. RY*( 2) C 4 0.62 11.26 0.075 13. CR ( 1) C 1 / 85. RY*( 1) H 9 0.51 10.71 0.066 13. CR ( 1) C 1 / 86. RY*( 1) H 10 0.51 10.71 0.066 13. CR ( 1) C 1 / 92. BD*( 1) C 2 - C 6 1.16 10.75 0.100 13. CR ( 1) C 1 / 95. BD*( 1) C 4 - O 5 1.39 10.69 0.110 14. CR ( 1) C 2 / 24. RY*( 2) C 1 1.18 10.79 0.101 14. CR ( 1) C 2 / 73. RY*( 1) C 6 0.56 11.17 0.071 14. CR ( 1) C 2 / 74. RY*( 2) C 6 1.77 11.05 0.125 14. CR ( 1) C 2 / 91. BD*( 1) C 2 - O 3 1.26 10.46 0.104 14. CR ( 1) C 2 / 92. BD*( 1) C 2 - C 6 1.48 10.79 0.113 14. CR ( 1) C 2 / 94. BD*( 1) O 3 - C 4 0.70 10.43 0.079 14. CR ( 1) C 2 / 95. BD*( 1) C 4 - O 5 0.71 10.73 0.079 14. CR ( 1) C 2 / 97. BD*( 1) C 6 - H 7 0.71 10.58 0.077 14. CR ( 1) C 2 / 98. BD*( 1) C 6 - H 8 0.56 10.58 0.069 15. CR ( 1) O 3 / 33. RY*( 1) C 2 2.32 19.84 0.192 15. CR ( 1) O 3 / 54. RY*( 2) C 4 1.94 20.16 0.177 15. CR ( 1) O 3 / 92. BD*( 1) C 2 - C 6 0.80 19.64 0.113 15. CR ( 1) O 3 / 95. BD*( 1) C 4 - O 5 0.70 19.59 0.105 16. CR ( 1) C 4 / 23. RY*( 1) C 1 0.88 10.91 0.088 16. CR ( 1) C 4 / 91. BD*( 1) C 2 - O 3 1.07 10.55 0.096 16. CR ( 1) C 4 / 92. BD*( 1) C 2 - C 6 0.67 10.88 0.076 16. CR ( 1) C 4 / 94. BD*( 1) O 3 - C 4 0.67 10.52 0.077 17. CR ( 1) O 5 / 53. RY*( 1) C 4 6.63 19.58 0.323 17. CR ( 1) O 5 / 88. BD*( 1) C 1 - C 4 0.63 19.22 0.100 17. CR ( 1) O 5 / 94. BD*( 1) O 3 - C 4 0.62 19.18 0.101 18. CR ( 1) C 6 / 34. RY*( 2) C 2 0.67 11.33 0.078 18. CR ( 1) C 6 / 36. RY*( 4) C 2 3.44 11.10 0.175 18. CR ( 1) C 6 / 87. BD*( 1) C 1 - C 2 1.48 10.44 0.112 18. CR ( 1) C 6 / 91. BD*( 1) C 2 - O 3 1.94 10.38 0.128 18. CR ( 1) C 6 / 92. BD*( 1) C 2 - C 6 0.97 10.71 0.092 19. LP ( 1) O 3 / 33. RY*( 1) C 2 4.80 1.49 0.076 19. LP ( 1) O 3 / 54. RY*( 2) C 4 3.42 1.81 0.070 19. LP ( 1) O 3 / 87. BD*( 1) C 1 - C 2 2.24 1.02 0.043 19. LP ( 1) O 3 / 88. BD*( 1) C 1 - C 4 1.88 0.97 0.039 20. LP ( 2) O 3 / 35. RY*( 3) C 2 1.62 1.74 0.051 20. LP ( 2) O 3 / 37. RY*( 5) C 2 0.83 1.85 0.038 20. LP ( 2) O 3 / 50. RY*( 8) O 3 0.66 2.11 0.036 20. LP ( 2) O 3 / 56. RY*( 4) C 4 1.38 2.59 0.057 20. LP ( 2) O 3 / 93. BD*( 2) C 2 - C 6 29.55 0.37 0.097 20. LP ( 2) O 3 / 96. BD*( 2) C 4 - O 5 40.61 0.33 0.106 21. LP ( 1) O 5 / 53. RY*( 1) C 4 18.13 1.38 0.141 21. LP ( 1) O 5 / 66. RY*( 4) O 5 0.55 3.40 0.039 21. LP ( 1) O 5 / 88. BD*( 1) C 1 - C 4 3.07 1.02 0.050 21. LP ( 1) O 5 / 94. BD*( 1) O 3 - C 4 1.88 0.99 0.039 22. LP ( 2) O 5 / 54. RY*( 2) C 4 1.59 1.44 0.045 22. LP ( 2) O 5 / 57. RY*( 5) C 4 1.71 2.48 0.061 22. LP ( 2) O 5 / 68. RY*( 6) O 5 0.88 2.26 0.042 22. LP ( 2) O 5 / 88. BD*( 1) C 1 - C 4 20.26 0.59 0.101 22. LP ( 2) O 5 / 94. BD*( 1) O 3 - C 4 39.95 0.56 0.136 93. BD*( 2) C 2 - C 6 / 75. RY*( 3) C 6 1.31 0.56 0.096 93. BD*( 2) C 2 - C 6 / 89. BD*( 1) C 1 - H 9 0.63 0.37 0.052 93. BD*( 2) C 2 - C 6 / 90. BD*( 1) C 1 - H 10 0.63 0.37 0.052 94. BD*( 1) O 3 - C 4 / 46. RY*( 4) O 3 0.69 1.06 0.096 94. BD*( 1) O 3 - C 4 / 54. RY*( 2) C 4 2.43 0.88 0.158 94. BD*( 1) O 3 - C 4 / 57. RY*( 5) C 4 0.70 1.92 0.131 94. BD*( 1) O 3 - C 4 / 59. RY*( 7) C 4 0.55 2.40 0.129 94. BD*( 1) O 3 - C 4 / 64. RY*( 2) O 5 0.51 2.07 0.116 94. BD*( 1) O 3 - C 4 / 87. BD*( 1) C 1 - C 2 5.77 0.09 0.075 94. BD*( 1) O 3 - C 4 / 91. BD*( 1) C 2 - O 3 1.10 0.03 0.019 94. BD*( 1) O 3 - C 4 / 95. BD*( 1) C 4 - O 5 1.60 0.31 0.072 96. BD*( 2) C 4 - O 5 / 56. RY*( 4) C 4 0.86 2.26 0.125 96. BD*( 2) C 4 - O 5 / 65. RY*( 3) O 5 0.75 1.08 0.082 96. BD*( 2) C 4 - O 5 / 89. BD*( 1) C 1 - H 9 0.83 0.41 0.051 96. BD*( 2) C 4 - O 5 / 90. BD*( 1) C 1 - H 10 0.83 0.41 0.051 96. BD*( 2) C 4 - O 5 / 93. BD*( 2) C 2 - C 6 1.75 0.04 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O2) 1. BD ( 1) C 1 - C 2 1.96753 -0.63625 95(v),92(g),97(v),94(v) 73(v),55(v),88(g),91(g) 2. BD ( 1) C 1 - C 4 1.97541 -0.62903 92(v),91(v),63(v),87(g) 94(g),95(g),88(g),34(v) 3. BD ( 1) C 1 - H 9 1.96838 -0.54276 96(v),93(v) 4. BD ( 1) C 1 - H 10 1.96838 -0.54276 96(v),93(v) 5. BD ( 1) C 2 - O 3 1.98294 -0.89918 95(v),92(g),98(v),57(v) 74(v),94(g) 6. BD ( 1) C 2 - C 6 1.99121 -0.77375 87(g),97(g),94(v),23(v) 91(g),98(g) 7. BD ( 2) C 2 - C 6 1.98270 -0.29397 89(v),90(v),43(v),93(g) 8. BD ( 1) O 3 - C 4 1.98696 -0.86190 92(v),33(v),64(v),34(v) 91(g),87(v) 9. BD ( 1) C 4 - O 5 1.99797 -1.11228 53(g),91(v) 10. BD ( 2) C 4 - O 5 1.99475 -0.39896 89(v),90(v),96(g) 11. BD ( 1) C 6 - H 7 1.98132 -0.52123 87(v),36(v),92(g),33(v) 12. BD ( 1) C 6 - H 8 1.97512 -0.52697 91(v),92(g),34(v),33(v) 13. CR ( 1) C 1 1.99912 -10.09737 95(v),92(v),34(v),54(v) 33(v),85(v),86(v) 14. CR ( 1) C 2 1.99894 -10.14010 74(v),92(g),91(g),24(v) 94(v),95(r),97(v),98(v) 73(v) 15. CR ( 1) O 3 1.99974 -18.99418 33(v),54(v),92(v),95(v) 16. CR ( 1) C 4 1.99948 -10.23246 91(v),23(v),94(g),92(r) 17. CR ( 1) O 5 1.99979 -18.89608 53(v),94(v),88(v) 18. CR ( 1) C 6 1.99896 -10.05900 36(v),91(v),87(v),92(g) 34(v) 19. LP ( 1) O 3 1.97845 -0.64701 33(v),54(v),87(v),88(v) 20. LP ( 2) O 3 1.72517 -0.34301 96(v),93(v),35(v),56(v) 37(v),50(g) 21. LP ( 1) O 5 1.97502 -0.69945 53(v),88(v),94(v),66(g) 22. LP ( 2) O 5 1.81224 -0.27265 94(v),88(v),57(v),54(v) 68(g) 23. RY*( 1) C 1 0.00221 0.67822 24. RY*( 2) C 1 0.00134 0.65412 25. RY*( 3) C 1 0.00055 1.91039 26. RY*( 4) C 1 0.00031 2.01086 27. RY*( 5) C 1 0.00021 1.77497 28. RY*( 6) C 1 0.00013 0.99765 29. RY*( 7) C 1 0.00007 1.33117 30. RY*( 8) C 1 0.00002 2.36350 31. RY*( 9) C 1 0.00002 2.43822 32. RY*( 10) C 1 0.00000 3.75820 33. RY*( 1) C 2 0.00660 0.84411 34. RY*( 2) C 2 0.00377 1.27449 35. RY*( 3) C 2 0.00254 1.39222 36. RY*( 4) C 2 0.00244 1.04076 37. RY*( 5) C 2 0.00140 1.50853 38. RY*( 6) C 2 0.00076 2.53734 39. RY*( 7) C 2 0.00025 2.11682 40. RY*( 8) C 2 0.00009 4.12977 41. RY*( 9) C 2 0.00002 1.72635 42. RY*( 10) C 2 0.00002 2.22074 43. RY*( 1) O 3 0.00114 1.04960 44. RY*( 2) O 3 0.00100 1.21394 45. RY*( 3) O 3 0.00086 1.98906 46. RY*( 4) O 3 0.00042 1.34443 47. RY*( 5) O 3 0.00013 1.73392 48. RY*( 6) O 3 0.00012 2.14384 49. RY*( 7) O 3 0.00007 2.30187 50. RY*( 8) O 3 0.00006 1.76957 51. RY*( 9) O 3 0.00002 2.06294 52. RY*( 10) O 3 0.00000 3.53067 53. RY*( 1) C 4 0.01955 0.68183 54. RY*( 2) C 4 0.01111 1.16458 55. RY*( 3) C 4 0.00495 1.56809 56. RY*( 4) C 4 0.00262 2.24854 57. RY*( 5) C 4 0.00181 2.21007 58. RY*( 6) C 4 0.00159 0.84612 59. RY*( 7) C 4 0.00026 2.68226 60. RY*( 8) C 4 0.00011 3.22632 61. RY*( 9) C 4 0.00008 1.70431 62. RY*( 10) C 4 0.00001 2.30345 63. RY*( 1) O 5 0.00156 1.50267 64. RY*( 2) O 5 0.00086 2.36006 65. RY*( 3) O 5 0.00065 1.06683 66. RY*( 4) O 5 0.00021 2.69750 67. RY*( 5) O 5 0.00007 1.20310 68. RY*( 6) O 5 0.00002 1.98765 69. RY*( 7) O 5 0.00001 1.76242 70. RY*( 8) O 5 0.00001 1.85818 71. RY*( 9) O 5 0.00001 2.96196 72. RY*( 10) O 5 0.00000 1.91864 73. RY*( 1) C 6 0.00257 1.02638 74. RY*( 2) C 6 0.00093 0.90991 75. RY*( 3) C 6 0.00059 0.59012 76. RY*( 4) C 6 0.00009 1.02616 77. RY*( 5) C 6 0.00005 2.09493 78. RY*( 6) C 6 0.00000 3.99122 79. RY*( 7) C 6 0.00001 1.66773 80. RY*( 8) C 6 0.00000 1.93681 81. RY*( 9) C 6 0.00001 2.08970 82. RY*( 10) C 6 0.00001 2.08900 83. RY*( 1) H 7 0.00089 0.61324 84. RY*( 1) H 8 0.00040 0.59979 85. RY*( 1) H 9 0.00070 0.61322 86. RY*( 1) H 10 0.00070 0.61322 87. BD*( 1) C 1 - C 2 0.02366 0.37643 88. BD*( 1) C 1 - C 4 0.07002 0.31933 89. BD*( 1) C 1 - H 9 0.01109 0.39616 90. BD*( 1) C 1 - H 10 0.01109 0.39616 91. BD*( 1) C 2 - O 3 0.03854 0.31910 92. BD*( 1) C 2 - C 6 0.02121 0.64807 93. BD*( 2) C 2 - C 6 0.12791 0.02738 75(g),96(r),89(v),90(v) 94. BD*( 1) O 3 - C 4 0.12430 0.28696 87(v),54(g),95(g),91(g) 57(g),46(g),59(g),64(v) 95. BD*( 1) C 4 - O 5 0.02757 0.59323 96. BD*( 2) C 4 - O 5 0.19425 -0.01074 93(r),56(g),89(v),90(v) 65(g) 97. BD*( 1) C 6 - H 7 0.00742 0.44263 98. BD*( 1) C 6 - H 8 0.00435 0.43794 ------------------------------- Total Lewis 43.25958 ( 98.3172%) Valence non-Lewis 0.66142 ( 1.5032%) Rydberg non-Lewis 0.07900 ( 0.1796%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C4H4O2\\0,1\C\C,1,1.498392123\O,2,1.369105579,1,97.42866605\C,1,1.52 5751835,2,78.81779304,3,0.,0\O,4,1.207770228,1,134.7365032,2,-180.,0\C ,2,1.335403723,1,130.881585,4,180.,0\H,6,1.101279004,2,120.7145367,1,- 180.,0\H,6,1.101185794,2,120.6783808,1,0.,0\H,1,1.113996214,2,114.8919 393,3,109.7984237,0\H,1,1.113996214,2,114.8919393,3,-109.7984237,0\\Ve rsion=ES64L-G16RevB.01\State=1-A'\HF=-305.2281607\RMSD=4.955e-09\Dipol e=-1.2739736,0.,-0.0011271\Quadrupole=-1.6066602,1.3014432,0.305217,0. ,2.2712362,0.\PG=CS [SG(C4H2O2),X(H2)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:52:09 2019.