Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610670/Gau-1004.inp" -scrdir="/scratch/webmo-5066/610670/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1005. 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). 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 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; ----- C4H4O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. D1 0. D2 0. D3 180. D4 180. D5 -180. D6 -180. 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 1.424500 3 6 0 1.354780 0.000000 1.864695 4 8 0 2.192080 0.000000 0.712250 5 6 0 1.354780 0.000000 -0.440195 6 1 0 1.581404 0.000000 -1.506376 7 1 0 1.581404 0.000000 2.930876 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.304889 1.424500 0.000000 4 O 2.304889 2.304889 1.424500 0.000000 5 C 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 2.184034 3.330296 3.378679 2.301136 1.090000 7 H 3.330296 2.184034 1.090000 2.301136 3.378679 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 H 0.000000 7 H 4.437251 0.000000 8 H 4.296419 2.702174 0.000000 9 H 2.702174 4.296419 2.514500 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.712250 -0.974135 2 6 0 -0.000000 -0.712250 -0.974135 3 6 0 0.000000 -1.152445 0.380645 4 8 0 -0.000000 0.000000 1.217945 5 6 0 0.000000 1.152445 0.380645 6 1 0 0.000000 2.218626 0.607268 7 1 0 -0.000000 -2.218626 0.607268 8 1 0 0.000000 -1.257250 -1.918103 9 1 0 0.000000 1.257250 -1.918103 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8417866 8.7076125 4.3870933 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 0.3047524880D+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 **** 4 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 **** 5 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 **** 6 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 **** 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 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 155.6909588183 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 83 RedAO= T EigKep= 1.84D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 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 (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7726135. 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) = -229.986647730 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22128 -10.24680 -10.24679 -10.18872 -10.18827 Alpha occ. eigenvalues -- -1.06948 -0.78128 -0.72183 -0.58315 -0.56795 Alpha occ. eigenvalues -- -0.52380 -0.46097 -0.42147 -0.39267 -0.38142 Alpha occ. eigenvalues -- -0.35284 -0.27154 -0.21740 Alpha virt. eigenvalues -- -0.00344 0.07045 0.07218 0.11744 0.14054 Alpha virt. eigenvalues -- 0.16593 0.18585 0.19763 0.31186 0.33484 Alpha virt. eigenvalues -- 0.38857 0.52424 0.53831 0.55886 0.57972 Alpha virt. eigenvalues -- 0.58986 0.59239 0.61346 0.63859 0.64036 Alpha virt. eigenvalues -- 0.67710 0.80698 0.80931 0.82815 0.90673 Alpha virt. eigenvalues -- 0.91028 0.96123 0.97024 0.98299 1.07403 Alpha virt. eigenvalues -- 1.12801 1.15919 1.30458 1.36116 1.37657 Alpha virt. eigenvalues -- 1.39957 1.43679 1.52571 1.55988 1.58988 Alpha virt. eigenvalues -- 1.69868 1.80447 1.90217 1.93084 1.95379 Alpha virt. eigenvalues -- 2.05298 2.16672 2.18792 2.19521 2.20225 Alpha virt. eigenvalues -- 2.28492 2.32619 2.49155 2.57916 2.59953 Alpha virt. eigenvalues -- 2.65051 2.75087 2.86281 2.87783 3.01537 Alpha virt. eigenvalues -- 3.92763 4.10688 4.12294 4.29535 4.44581 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.22128 -10.24680 -10.24679 -10.18872 -10.18827 1 1 C 1S -0.00001 -0.00265 0.00266 0.70190 0.70216 2 2S 0.00006 0.00017 -0.00011 0.03461 0.03520 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00008 0.00005 -0.00011 0.00004 -0.00033 5 2PZ -0.00003 0.00018 -0.00022 0.00003 0.00013 6 3S -0.00000 -0.00531 0.00171 -0.00732 -0.01606 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00046 -0.00017 0.00077 -0.00012 0.00346 9 3PZ 0.00038 -0.00298 0.00023 -0.00138 -0.00285 10 4XX -0.00002 0.00013 -0.00010 -0.00680 -0.00658 11 4YY -0.00005 0.00026 -0.00007 -0.00684 -0.00621 12 4ZZ -0.00011 0.00021 -0.00026 -0.00659 -0.00627 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00002 -0.00005 -0.00002 -0.00005 -0.00003 16 2 C 1S -0.00001 0.00265 0.00266 0.70190 -0.70216 17 2S 0.00006 -0.00017 -0.00011 0.03461 -0.03520 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00008 0.00005 0.00011 -0.00004 -0.00033 20 2PZ -0.00003 -0.00018 -0.00022 0.00003 -0.00013 21 3S -0.00000 0.00531 0.00171 -0.00732 0.01606 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00046 -0.00017 -0.00077 0.00012 0.00346 24 3PZ 0.00038 0.00298 0.00023 -0.00138 0.00285 25 4XX -0.00002 -0.00013 -0.00010 -0.00680 0.00658 26 4YY -0.00005 -0.00026 -0.00007 -0.00684 0.00621 27 4ZZ -0.00011 -0.00021 -0.00026 -0.00659 0.00627 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00002 -0.00005 0.00002 0.00005 -0.00003 31 3 C 1S -0.00000 0.70210 0.70202 -0.00288 0.00290 32 2S 0.00018 0.03434 0.03377 -0.00048 0.00039 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00030 0.00063 0.00061 -0.00004 0.00009 35 2PZ 0.00024 0.00051 0.00058 0.00027 -0.00014 36 3S -0.00174 -0.01002 -0.00588 0.00363 -0.00515 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00129 -0.00197 0.00185 0.00137 -0.00164 39 3PZ -0.00070 0.00227 0.00046 -0.00130 0.00159 40 4XX 0.00003 -0.00655 -0.00676 -0.00010 0.00009 41 4YY 0.00015 -0.00625 -0.00599 -0.00004 0.00017 42 4ZZ 0.00016 -0.00647 -0.00641 -0.00022 0.00029 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00014 0.00016 0.00017 0.00005 -0.00011 46 4 O 1S 0.99277 0.00000 0.00004 0.00008 0.00000 47 2S 0.02567 0.00000 0.00077 0.00030 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00005 0.00000 0.00000 0.00001 50 2PZ -0.00091 0.00000 -0.00008 -0.00007 0.00000 51 3S 0.01282 0.00000 -0.00267 -0.00219 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00059 0.00000 0.00000 -0.00055 54 3PZ -0.00049 0.00000 0.00195 0.00066 0.00000 55 4XX -0.00806 0.00000 0.00071 0.00020 0.00000 56 4YY -0.00815 0.00000 -0.00043 0.00021 0.00000 57 4ZZ -0.00813 0.00000 -0.00021 0.00027 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00062 0.00000 0.00000 0.00003 61 5 C 1S -0.00000 -0.70210 0.70202 -0.00288 -0.00290 62 2S 0.00018 -0.03434 0.03377 -0.00048 -0.00039 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00030 0.00063 -0.00061 0.00004 0.00009 65 2PZ 0.00024 -0.00051 0.00058 0.00027 0.00014 66 3S -0.00174 0.01002 -0.00588 0.00363 0.00515 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00129 -0.00197 -0.00185 -0.00137 -0.00164 69 3PZ -0.00070 -0.00227 0.00046 -0.00130 -0.00159 70 4XX 0.00003 0.00655 -0.00676 -0.00010 -0.00009 71 4YY 0.00015 0.00625 -0.00599 -0.00004 -0.00017 72 4ZZ 0.00016 0.00647 -0.00641 -0.00022 -0.00029 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00014 0.00016 -0.00017 -0.00005 -0.00011 76 6 H 1S 0.00002 0.00036 -0.00022 -0.00003 -0.00002 77 2S -0.00025 -0.00057 0.00218 0.00041 0.00019 78 7 H 1S 0.00002 -0.00036 -0.00022 -0.00003 0.00002 79 2S -0.00025 0.00057 0.00218 0.00041 -0.00019 80 8 H 1S 0.00009 0.00002 -0.00010 -0.00041 0.00035 81 2S 0.00023 0.00035 -0.00029 0.00097 -0.00061 82 9 H 1S 0.00009 -0.00002 -0.00010 -0.00041 -0.00035 83 2S 0.00023 -0.00035 -0.00029 0.00097 0.00061 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -1.06948 -0.78128 -0.72183 -0.58315 -0.56795 1 1 C 1S -0.02293 -0.14082 0.06508 0.05124 0.09743 2 2S 0.04087 0.27463 -0.13048 -0.10585 -0.20253 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00947 -0.07225 -0.06976 0.12006 -0.12189 5 2PZ 0.02994 0.03711 -0.06598 0.15211 0.02610 6 3S 0.03004 0.19229 -0.09731 -0.09280 -0.15008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.01089 -0.00596 -0.00827 0.02638 -0.06203 9 3PZ 0.01853 -0.00404 0.00271 0.05159 0.04388 10 4XX -0.00318 -0.01514 0.00603 0.00445 0.00767 11 4YY -0.00037 0.00568 0.00818 -0.00525 0.00959 12 4ZZ 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0.58101 4 2PY 0.73403 5 2PZ 0.74099 6 3S 0.52709 7 3PX 0.45890 8 3PY 0.21100 9 3PZ 0.20004 10 4XX -0.02444 11 4YY 0.00047 12 4ZZ 0.01349 13 4XY 0.00496 14 4XZ 0.00359 15 4YZ 0.01095 16 2 C 1S 1.99181 17 2S 0.70752 18 2PX 0.58101 19 2PY 0.73403 20 2PZ 0.74099 21 3S 0.52709 22 3PX 0.45890 23 3PY 0.21100 24 3PZ 0.20004 25 4XX -0.02444 26 4YY 0.00047 27 4ZZ 0.01349 28 4XY 0.00496 29 4XZ 0.00359 30 4YZ 0.01095 31 3 C 1S 1.99160 32 2S 0.70126 33 2PX 0.63585 34 2PY 0.66921 35 2PZ 0.67200 36 3S 0.48497 37 3PX 0.45510 38 3PY 0.11934 39 3PZ 0.17203 40 4XX -0.02545 41 4YY 0.02380 42 4ZZ -0.00108 43 4XY 0.00438 44 4XZ 0.00767 45 4YZ 0.01840 46 4 O 1S 1.99244 47 2S 0.91078 48 2PX 1.03163 49 2PY 0.80428 50 2PZ 1.02596 51 3S 1.01919 52 3PX 0.65357 53 3PY 0.41166 54 3PZ 0.58638 55 4XX -0.01426 56 4YY 0.01174 57 4ZZ -0.00494 58 4XY 0.00737 59 4XZ 0.00451 60 4YZ 0.01264 61 5 C 1S 1.99160 62 2S 0.70126 63 2PX 0.63585 64 2PY 0.66921 65 2PZ 0.67200 66 3S 0.48497 67 3PX 0.45510 68 3PY 0.11934 69 3PZ 0.17203 70 4XX -0.02545 71 4YY 0.02380 72 4ZZ -0.00108 73 4XY 0.00438 74 4XZ 0.00767 75 4YZ 0.01840 76 6 H 1S 0.51650 77 2S 0.30677 78 7 H 1S 0.51650 79 2S 0.30677 80 8 H 1S 0.52524 81 2S 0.33453 82 9 H 1S 0.52524 83 2S 0.33453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906438 0.516441 -0.055050 -0.048074 0.570262 -0.048068 2 C 0.516441 4.906438 0.570262 -0.048074 -0.055050 0.003697 3 C -0.055050 0.570262 4.889836 0.286009 -0.099668 0.003672 4 O -0.048074 -0.048074 0.286009 8.021210 0.286009 -0.024924 5 C 0.570262 -0.055050 -0.099668 0.286009 4.889836 0.363129 6 H -0.048068 0.003697 0.003672 -0.024924 0.363129 0.525735 7 H 0.003697 -0.048068 0.363129 -0.024924 0.003672 -0.000066 8 H -0.039751 0.355513 -0.035398 0.002859 0.006281 -0.000151 9 H 0.355513 -0.039751 0.006281 0.002859 -0.035398 0.000248 7 8 9 1 C 0.003697 -0.039751 0.355513 2 C -0.048068 0.355513 -0.039751 3 C 0.363129 -0.035398 0.006281 4 O -0.024924 0.002859 0.002859 5 C 0.003672 0.006281 -0.035398 6 H -0.000066 -0.000151 0.000248 7 H 0.525735 0.000248 -0.000151 8 H 0.000248 0.573231 -0.003061 9 H -0.000151 -0.003061 0.573231 Mulliken charges: 1 1 C -0.161408 2 C -0.161408 3 C 0.070924 4 O -0.452949 5 C 0.070924 6 H 0.176728 7 H 0.176728 8 H 0.140230 9 H 0.140230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021178 2 C -0.021178 3 C 0.247653 4 O -0.452949 5 C 0.247653 Electronic spatial extent (au): = 304.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.0383 Tot= 1.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5264 YY= -22.7855 ZZ= -28.1042 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0544 YY= 4.6865 ZZ= -0.6321 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.0806 XYY= -0.0000 XXY= -0.0000 XXZ= 2.8373 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.0924 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.2355 YYYY= -160.0841 ZZZZ= -168.0284 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.4091 XXZZ= -36.3622 YYZZ= -54.7498 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.556909588183D+02 E-N=-8.465712295464D+02 KE= 2.272740881803D+02 Symmetry A1 KE= 1.426608220606D+02 Symmetry A2 KE= 2.394119306984D+00 Symmetry B1 KE= 6.308928404981D+00 Symmetry B2 KE= 7.591021840773D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.221284 29.029850 2 (B2)--O -10.246804 15.886449 3 (A1)--O -10.246792 15.885450 4 (A1)--O -10.188716 15.877492 5 (B2)--O -10.188268 15.886226 6 (A1)--O -1.069477 2.510745 7 (A1)--O -0.781276 1.712102 8 (B2)--O -0.721834 1.693473 9 (A1)--O -0.583151 1.468080 10 (B2)--O -0.567949 1.650489 11 (A1)--O -0.523800 1.232627 12 (B2)--O -0.460970 1.493665 13 (B1)--O -0.421471 1.665542 14 (B2)--O -0.392669 1.344808 15 (A1)--O -0.381415 1.711644 16 (A1)--O -0.352838 1.902421 17 (B1)--O -0.271539 1.488923 18 (A2)--O -0.217402 1.197060 19 (B1)--V -0.003441 1.727279 20 (A2)--V 0.070446 1.454947 21 (A1)--V 0.072175 1.851800 22 (A1)--V 0.117445 1.029817 23 (B2)--V 0.140540 1.419417 24 (B2)--V 0.165935 1.234580 25 (A1)--V 0.185852 1.340606 26 (B2)--V 0.197627 1.752272 27 (A1)--V 0.311855 1.748674 28 (B2)--V 0.334839 1.371593 29 (B2)--V 0.388570 2.210713 30 (A1)--V 0.524242 1.910320 31 (B1)--V 0.538315 2.034950 32 (A1)--V 0.558856 2.325783 33 (A1)--V 0.579719 1.936037 34 (B2)--V 0.589855 2.687314 35 (A2)--V 0.592385 2.023625 36 (B1)--V 0.613461 2.105582 37 (A1)--V 0.638593 1.974426 38 (B2)--V 0.640360 2.346002 39 (A2)--V 0.677104 2.215173 40 (B2)--V 0.806984 2.512230 41 (A1)--V 0.809315 2.596299 42 (B2)--V 0.828147 2.754909 43 (B2)--V 0.906727 2.395428 44 (A1)--V 0.910277 2.519497 45 (A1)--V 0.961232 2.624402 46 (B1)--V 0.970239 3.489813 47 (A1)--V 0.982985 2.107800 48 (B2)--V 1.074033 2.354387 49 (A1)--V 1.128009 2.483111 50 (B2)--V 1.159186 2.357157 51 (B2)--V 1.304581 3.054240 52 (B1)--V 1.361159 2.507868 53 (A2)--V 1.376567 2.500832 54 (B1)--V 1.399571 2.517028 55 (B2)--V 1.436787 2.476192 56 (A2)--V 1.525708 2.723247 57 (B1)--V 1.559883 2.692742 58 (A1)--V 1.589878 2.894521 59 (A1)--V 1.698679 2.871046 60 (A1)--V 1.804467 3.155006 61 (A1)--V 1.902172 3.407155 62 (B2)--V 1.930836 3.572679 63 (A1)--V 1.953792 3.499228 64 (B2)--V 2.052983 3.619956 65 (A1)--V 2.166724 3.736796 66 (B2)--V 2.187925 3.584799 67 (B1)--V 2.195212 3.401296 68 (A2)--V 2.202246 3.397166 69 (A2)--V 2.284916 3.502075 70 (B1)--V 2.326189 3.549622 71 (A2)--V 2.491551 3.726645 72 (B2)--V 2.579162 4.224122 73 (A1)--V 2.599530 4.493544 74 (A1)--V 2.650513 4.399254 75 (B2)--V 2.750872 4.574840 76 (A1)--V 2.862809 4.338270 77 (B2)--V 2.877825 4.418215 78 (B2)--V 3.015367 4.812841 79 (A1)--V 3.927634 10.776934 80 (B2)--V 4.106883 10.018333 81 (A1)--V 4.122941 10.353556 82 (A1)--V 4.295352 9.939644 83 (B2)--V 4.445813 10.136241 Total kinetic energy from orbitals= 2.272740881803D+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: C4H4O Storage needed: 21083 in NPA, 27901 in NBO ( 104857123 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.05221 2 C 1 S Val( 2S) 1.00415 -0.20421 3 C 1 S Ryd( 3S) 0.00038 1.02553 4 C 1 S Ryd( 4S) 0.00003 4.13319 5 C 1 px Val( 2p) 1.05688 -0.10388 6 C 1 px Ryd( 3p) 0.00079 0.61545 7 C 1 py Val( 2p) 1.08741 -0.05505 8 C 1 py Ryd( 3p) 0.00335 0.69496 9 C 1 pz Val( 2p) 1.17173 -0.05990 10 C 1 pz Ryd( 3p) 0.00429 0.99750 11 C 1 dxy Ryd( 3d) 0.00052 1.88022 12 C 1 dxz Ryd( 3d) 0.00048 1.84623 13 C 1 dyz Ryd( 3d) 0.00075 2.25141 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.28198 15 C 1 dz2 Ryd( 3d) 0.00070 2.37570 16 C 2 S Cor( 1S) 1.99915 -10.05221 17 C 2 S Val( 2S) 1.00415 -0.20421 18 C 2 S Ryd( 3S) 0.00038 1.02553 19 C 2 S Ryd( 4S) 0.00003 4.13319 20 C 2 px Val( 2p) 1.05688 -0.10388 21 C 2 px Ryd( 3p) 0.00079 0.61545 22 C 2 py Val( 2p) 1.08741 -0.05505 23 C 2 py Ryd( 3p) 0.00335 0.69496 24 C 2 pz Val( 2p) 1.17173 -0.05990 25 C 2 pz Ryd( 3p) 0.00429 0.99750 26 C 2 dxy Ryd( 3d) 0.00052 1.88022 27 C 2 dxz Ryd( 3d) 0.00048 1.84623 28 C 2 dyz Ryd( 3d) 0.00075 2.25141 29 C 2 dx2y2 Ryd( 3d) 0.00043 2.28198 30 C 2 dz2 Ryd( 3d) 0.00070 2.37570 31 C 3 S Cor( 1S) 1.99898 -10.13910 32 C 3 S Val( 2S) 0.97397 -0.23214 33 C 3 S Ryd( 3S) 0.00124 0.89076 34 C 3 S Ryd( 4S) 0.00007 4.10292 35 C 3 px Val( 2p) 1.08086 -0.12912 36 C 3 px Ryd( 3p) 0.00212 0.58429 37 C 3 py Val( 2p) 0.96523 -0.03487 38 C 3 py Ryd( 3p) 0.00352 0.99513 39 C 3 pz Val( 2p) 0.88458 -0.05258 40 C 3 pz Ryd( 3p) 0.00628 0.56668 41 C 3 dxy Ryd( 3d) 0.00074 1.82292 42 C 3 dxz Ryd( 3d) 0.00092 1.88681 43 C 3 dyz Ryd( 3d) 0.00170 2.25537 44 C 3 dx2y2 Ryd( 3d) 0.00109 2.21955 45 C 3 dz2 Ryd( 3d) 0.00093 2.30265 46 O 4 S Cor( 1S) 1.99978 -19.02279 47 O 4 S Val( 2S) 1.63508 -0.90478 48 O 4 S Ryd( 3S) 0.00023 1.90315 49 O 4 S Ryd( 4S) 0.00003 3.80303 50 O 4 px Val( 2p) 1.71034 -0.31645 51 O 4 px Ryd( 3p) 0.00052 0.97997 52 O 4 py Val( 2p) 1.36649 -0.31233 53 O 4 py Ryd( 3p) 0.00047 1.24739 54 O 4 pz Val( 2p) 1.73327 -0.34278 55 O 4 pz Ryd( 3p) 0.00220 1.03116 56 O 4 dxy Ryd( 3d) 0.00064 1.92861 57 O 4 dxz Ryd( 3d) 0.00188 1.87311 58 O 4 dyz Ryd( 3d) 0.00138 2.63057 59 O 4 dx2y2 Ryd( 3d) 0.00051 2.22628 60 O 4 dz2 Ryd( 3d) 0.00175 2.02693 61 C 5 S Cor( 1S) 1.99898 -10.13910 62 C 5 S Val( 2S) 0.97397 -0.23214 63 C 5 S Ryd( 3S) 0.00124 0.89076 64 C 5 S Ryd( 4S) 0.00007 4.10292 65 C 5 px Val( 2p) 1.08086 -0.12912 66 C 5 px Ryd( 3p) 0.00212 0.58429 67 C 5 py Val( 2p) 0.96523 -0.03487 68 C 5 py Ryd( 3p) 0.00352 0.99513 69 C 5 pz Val( 2p) 0.88458 -0.05258 70 C 5 pz Ryd( 3p) 0.00628 0.56668 71 C 5 dxy Ryd( 3d) 0.00074 1.82292 72 C 5 dxz Ryd( 3d) 0.00092 1.88681 73 C 5 dyz Ryd( 3d) 0.00170 2.25537 74 C 5 dx2y2 Ryd( 3d) 0.00109 2.21955 75 C 5 dz2 Ryd( 3d) 0.00093 2.30265 76 H 6 S Val( 1S) 0.76301 0.07042 77 H 6 S Ryd( 2S) 0.00054 0.55330 78 H 7 S Val( 1S) 0.76301 0.07042 79 H 7 S Ryd( 2S) 0.00054 0.55330 80 H 8 S Val( 1S) 0.75536 0.09330 81 H 8 S Ryd( 2S) 0.00054 0.55158 82 H 9 S Val( 1S) 0.75536 0.09330 83 H 9 S Ryd( 2S) 0.00054 0.55158 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33103 1.99915 4.32016 0.01171 6.33103 C 2 -0.33103 1.99915 4.32016 0.01171 6.33103 C 3 0.07776 1.99898 3.90465 0.01861 5.92224 O 4 -0.45456 1.99978 6.44518 0.00960 8.45456 C 5 0.07776 1.99898 3.90465 0.01861 5.92224 H 6 0.23644 0.00000 0.76301 0.00054 0.76356 H 7 0.23644 0.00000 0.76301 0.00054 0.76356 H 8 0.24410 0.00000 0.75536 0.00054 0.75590 H 9 0.24410 0.00000 0.75536 0.00054 0.75590 ======================================================================= * Total * 0.00000 9.99603 25.93155 0.07242 36.00000 Natural Population -------------------------------------------------------- Core 9.99603 ( 99.9603% of 10) Valence 25.93155 ( 99.7367% of 26) Natural Minimal Basis 35.92758 ( 99.7988% of 36) Natural Rydberg Basis 0.07242 ( 0.2012% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.32)3p( 0.01) C 2 [core]2S( 1.00)2p( 3.32)3p( 0.01) C 3 [core]2S( 0.97)2p( 2.93)3p( 0.01)3d( 0.01) O 4 [core]2S( 1.64)2p( 4.81)3d( 0.01) C 5 [core]2S( 0.97)2p( 2.93)3p( 0.01)3d( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) 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 33.93485 2.06515 5 10 0 3 2 2 0.63 2(2) 1.90 33.93485 2.06515 5 10 0 3 2 2 0.63 3(1) 1.80 35.29428 0.70572 5 11 0 2 1 2 0.30 4(2) 1.80 35.29428 0.70572 5 11 0 2 1 2 0.30 5(1) 1.70 35.29428 0.70572 5 11 0 2 0 2 0.30 6(2) 1.70 35.29428 0.70572 5 11 0 2 0 2 0.30 7(1) 1.60 35.29428 0.70572 5 11 0 2 0 2 0.30 8(2) 1.60 34.26697 1.73303 5 10 0 3 1 2 0.63 9(3) 1.60 35.29428 0.70572 5 11 0 2 0 2 0.30 10(1) 1.50 35.29428 0.70572 5 11 0 2 0 2 0.30 11(2) 1.50 34.26697 1.73303 5 10 0 3 1 2 0.63 12(3) 1.50 35.29428 0.70572 5 11 0 2 0 2 0.30 13(1) 1.80 35.29428 0.70572 5 11 0 2 1 2 0.30 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 9.99606 ( 99.961% of 10) Valence Lewis 25.29822 ( 97.301% of 26) ================== ============================ Total Lewis 35.29428 ( 98.040% of 36) ----------------------------------------------------- Valence non-Lewis 0.66765 ( 1.855% of 36) Rydberg non-Lewis 0.03807 ( 0.106% of 36) ================== ============================ Total non-Lewis 0.70572 ( 1.960% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97920) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.04%) 0.0001 0.5682 -0.0031 0.0011 0.0000 0.0000 -0.8189 -0.0196 -0.0675 -0.0346 0.0000 0.0000 -0.0020 -0.0194 -0.0071 ( 50.00%) 0.7071* C 2 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.04%) 0.0001 0.5682 -0.0031 0.0011 0.0000 0.0000 0.8189 0.0196 -0.0675 -0.0346 0.0000 0.0000 0.0020 -0.0194 -0.0071 2. (1.98980) BD ( 1) C 1 - C 5 ( 51.56%) 0.7180* C 1 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.04%) -0.0001 0.5836 -0.0073 0.0006 0.0000 0.0000 0.3434 0.0370 0.7346 0.0001 0.0000 0.0000 0.0072 -0.0019 0.0187 ( 48.44%) 0.6960* C 5 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.05%) 0.0002 0.6020 0.0023 0.0031 0.0000 0.0000 -0.2068 0.0219 -0.7702 -0.0276 0.0000 0.0000 0.0127 -0.0022 0.0170 3. (1.86128) BD ( 2) C 1 - C 5 ( 49.23%) 0.7016* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0226 0.0000 0.0000 0.0000 ( 50.77%) 0.7125* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0191 0.0000 0.0000 0.0000 4. (1.98513) BD ( 1) C 1 - H 9 ( 62.29%) 0.7892* C 1 s( 33.59%)p 1.98( 66.36%)d 0.00( 0.05%) -0.0003 0.5795 0.0076 -0.0014 0.0000 0.0000 0.4571 -0.0003 -0.6742 0.0128 0.0000 0.0000 -0.0161 -0.0052 0.0146 ( 37.71%) 0.6141* H 9 s(100.00%) 1.0000 0.0012 5. (1.98980) BD ( 1) C 2 - C 3 ( 51.56%) 0.7180* C 2 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.04%) -0.0001 0.5836 -0.0073 0.0006 0.0000 0.0000 -0.3434 -0.0370 0.7346 0.0001 0.0000 0.0000 -0.0072 -0.0019 0.0187 ( 48.44%) 0.6960* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.05%) 0.0002 0.6020 0.0023 0.0031 0.0000 0.0000 0.2068 -0.0219 -0.7702 -0.0276 0.0000 0.0000 -0.0127 -0.0022 0.0170 6. (1.86128) BD ( 2) C 2 - C 3 ( 49.23%) 0.7016* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0010 0.0226 0.0000 0.0000 0.0000 ( 50.77%) 0.7125* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0191 0.0000 0.0000 0.0000 7. (1.98513) BD ( 1) C 2 - H 8 ( 62.29%) 0.7892* C 2 s( 33.59%)p 1.98( 66.36%)d 0.00( 0.05%) -0.0003 0.5795 0.0076 -0.0014 0.0000 0.0000 -0.4571 0.0003 -0.6742 0.0128 0.0000 0.0000 0.0161 -0.0052 0.0146 ( 37.71%) 0.6141* H 8 s(100.00%) 1.0000 0.0012 8. (1.98965) BD ( 1) C 3 - O 4 ( 30.85%) 0.5554* C 3 s( 25.60%)p 2.90( 74.16%)d 0.01( 0.24%) 0.0002 -0.5053 0.0262 0.0034 0.0000 0.0000 -0.6463 -0.0151 -0.5650 -0.0671 0.0000 0.0000 -0.0410 0.0265 0.0002 ( 69.15%) 0.8316* O 4 s( 29.38%)p 2.40( 70.54%)d 0.00( 0.08%) 0.0001 -0.5421 0.0044 -0.0012 0.0000 0.0000 0.7067 0.0093 0.4534 -0.0169 0.0000 0.0000 -0.0220 0.0119 -0.0128 9. (1.98879) BD ( 1) C 3 - H 7 ( 61.93%) 0.7870* C 3 s( 38.10%)p 1.62( 61.84%)d 0.00( 0.06%) -0.0003 0.6172 0.0087 -0.0011 0.0000 0.0000 -0.7327 0.0160 0.2848 0.0111 0.0000 0.0000 -0.0113 -0.0180 -0.0103 ( 38.07%) 0.6170* H 7 s(100.00%) 1.0000 0.0008 10. (1.98965) BD ( 1) O 4 - C 5 ( 69.15%) 0.8316* O 4 s( 29.38%)p 2.40( 70.54%)d 0.00( 0.08%) -0.0001 0.5421 -0.0044 0.0012 0.0000 0.0000 0.7067 0.0093 -0.4534 0.0169 0.0000 0.0000 -0.0220 -0.0119 0.0128 ( 30.85%) 0.5554* C 5 s( 25.60%)p 2.90( 74.16%)d 0.01( 0.24%) -0.0002 0.5053 -0.0262 -0.0034 0.0000 0.0000 -0.6463 -0.0151 0.5650 0.0671 0.0000 0.0000 -0.0410 -0.0265 -0.0002 11. (1.98879) BD ( 1) C 5 - H 6 ( 61.93%) 0.7870* C 5 s( 38.10%)p 1.62( 61.84%)d 0.00( 0.06%) -0.0003 0.6172 0.0087 -0.0011 0.0000 0.0000 0.7327 -0.0160 0.2848 0.0111 0.0000 0.0000 0.0113 -0.0180 -0.0103 ( 38.07%) 0.6170* H 6 s(100.00%) 1.0000 0.0008 12. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 13. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 14. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 15. (1.99978) CR ( 1) O 4 s(100.00%) 1.0000 0.0002 -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. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 17. (1.97761) LP ( 1) O 4 s( 41.18%)p 1.43( 58.76%)d 0.00( 0.05%) -0.0001 0.6417 0.0047 -0.0016 0.0000 0.0000 0.0000 0.0000 0.7666 -0.0026 0.0000 0.0000 0.0000 -0.0044 -0.0230 18. (1.71212) LP ( 2) O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0000 19. (0.00338) RY*( 1) C 1 s( 1.77%)p50.23( 88.75%)d 5.37( 9.49%) 0.0000 -0.0102 0.1318 -0.0140 -0.0000 -0.0000 0.0278 0.1731 -0.0142 -0.9255 -0.0000 -0.0000 0.3055 0.0150 -0.0358 20. (0.00149) RY*( 2) C 1 s( 0.79%)p99.99( 97.85%)d 1.73( 1.36%) 0.0000 0.0075 0.0373 0.0802 -0.0000 -0.0000 0.0322 -0.9684 0.0274 -0.1972 -0.0000 -0.0000 -0.0596 0.0799 0.0608 21. (0.00077) RY*( 3) C 1 s( 0.00%)p 1.00( 25.43%)d 2.93( 74.57%) 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.5040 0.0000 0.0000 0.0000 0.0000 0.8015 0.3213 0.0000 0.0000 0.0000 22. (0.00020) RY*( 4) C 1 s( 85.28%)p 0.05( 4.13%)d 0.12( 10.59%) -0.0000 0.0106 0.9083 0.1662 0.0000 0.0000 -0.0064 -0.0092 0.0079 0.2028 0.0000 0.0000 0.2047 0.1194 -0.2230 23. (0.00017) RY*( 5) C 1 s( 0.00%)p 1.00( 52.21%)d 0.92( 47.79%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.7226 0.0000 0.0000 0.0000 0.0000 0.1877 0.6653 0.0000 0.0000 0.0000 24. (0.00009) RY*( 6) C 1 s( 15.37%)p 0.35( 5.42%)d 5.16( 79.22%) 25. (0.00005) RY*( 7) C 1 s( 6.27%)p 0.22( 1.37%)d14.73( 92.36%) 26. (0.00001) RY*( 8) C 1 s( 88.28%)p 0.02( 1.64%)d 0.11( 10.08%) 27. (0.00001) RY*( 9) C 1 s( 2.31%)p 0.40( 0.92%)d41.87( 96.77%) 28. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 22.41%)d 3.46( 77.59%) 29. (0.00338) RY*( 1) C 2 s( 1.77%)p50.23( 88.75%)d 5.37( 9.49%) 0.0000 -0.0102 0.1318 -0.0140 -0.0000 -0.0000 -0.0278 -0.1731 -0.0142 -0.9255 -0.0000 -0.0000 -0.3055 0.0150 -0.0358 30. (0.00149) RY*( 2) C 2 s( 0.79%)p99.99( 97.85%)d 1.73( 1.36%) 0.0000 0.0075 0.0373 0.0802 0.0000 0.0000 -0.0322 0.9684 0.0274 -0.1972 0.0000 0.0000 0.0596 0.0799 0.0608 31. (0.00077) RY*( 3) C 2 s( 0.00%)p 1.00( 25.43%)d 2.93( 74.57%) 0.0000 0.0000 0.0000 0.0000 0.0182 0.5040 0.0000 0.0000 0.0000 0.0000 0.8015 -0.3213 0.0000 0.0000 0.0000 32. (0.00020) RY*( 4) C 2 s( 85.28%)p 0.05( 4.13%)d 0.12( 10.59%) 0.0000 0.0106 0.9083 0.1662 0.0000 0.0000 0.0064 0.0092 0.0079 0.2028 0.0000 0.0000 -0.2047 0.1194 -0.2230 33. (0.00017) RY*( 5) C 2 s( 0.00%)p 1.00( 52.21%)d 0.92( 47.79%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.7226 0.0000 0.0000 0.0000 0.0000 -0.1877 0.6653 0.0000 0.0000 0.0000 34. (0.00009) RY*( 6) C 2 s( 15.37%)p 0.35( 5.42%)d 5.16( 79.22%) 35. (0.00005) RY*( 7) C 2 s( 6.27%)p 0.22( 1.37%)d14.73( 92.36%) 36. (0.00001) RY*( 8) C 2 s( 88.28%)p 0.02( 1.64%)d 0.11( 10.08%) 37. (0.00001) RY*( 9) C 2 s( 2.31%)p 0.40( 0.92%)d41.87( 96.77%) 38. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 22.41%)d 3.46( 77.59%) 39. (0.00406) RY*( 1) C 3 s( 12.53%)p 5.23( 65.56%)d 1.75( 21.90%) 0.0000 0.0135 0.3518 -0.0370 -0.0000 -0.0000 -0.0024 -0.7848 0.0417 -0.1949 -0.0000 -0.0000 0.2731 0.2241 0.3070 40. (0.00276) RY*( 2) C 3 s( 0.40%)p99.99( 97.51%)d 5.28( 2.10%) -0.0000 -0.0243 0.0440 0.0380 0.0000 0.0000 -0.0339 -0.1655 -0.0587 0.9711 0.0000 0.0000 0.1306 -0.0241 0.0577 41. (0.00148) RY*( 3) C 3 s( 0.00%)p 1.00( 31.98%)d 2.13( 68.02%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.5651 0.0000 0.0000 0.0000 0.0000 0.6046 0.5609 0.0000 0.0000 0.0000 42. (0.00098) RY*( 4) C 3 s( 0.00%)p 1.00( 53.03%)d 0.89( 46.97%) 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.7282 0.0000 0.0000 0.0000 0.0000 0.0465 0.6838 0.0000 0.0000 0.0000 43. (0.00041) RY*( 5) C 3 s( 51.01%)p 0.10( 5.19%)d 0.86( 43.80%) 0.0000 0.0116 0.7135 0.0279 0.0000 0.0000 0.0345 0.2073 0.0233 0.0851 0.0000 0.0000 -0.6001 0.2548 0.1140 44. (0.00026) RY*( 6) C 3 s( 9.02%)p 1.16( 10.44%)d 8.93( 80.54%) 0.0000 -0.0028 0.2927 0.0670 -0.0000 -0.0000 0.0150 -0.3220 -0.0023 -0.0215 -0.0000 -0.0000 -0.0828 -0.3961 -0.8010 45. (0.00005) RY*( 7) C 3 s( 87.95%)p 0.00( 0.09%)d 0.14( 11.96%) 46. (0.00002) RY*( 8) C 3 s( 20.51%)p 0.95( 19.57%)d 2.92( 59.92%) 47. (0.00000) RY*( 9) C 3 s( 18.65%)p 0.10( 1.92%)d 4.26( 79.43%) 48. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 15.04%)d 5.65( 84.96%) 49. (0.00176) RY*( 1) O 4 s( 3.14%)p26.47( 83.14%)d 4.37( 13.72%) 0.0000 0.0189 0.1754 -0.0175 -0.0000 -0.0000 0.0000 0.0000 -0.0095 -0.9118 -0.0000 -0.0000 -0.0000 0.1977 0.3132 50. (0.00064) RY*( 2) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00061) RY*( 3) O 4 s( 0.00%)p 1.00( 81.21%)d 0.23( 18.79%) 0.0000 0.0000 0.0000 0.0000 -0.0170 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4334 0.0000 0.0000 0.0000 52. (0.00025) RY*( 4) O 4 s( 0.00%)p 1.00( 83.51%)d 0.20( 16.49%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0006 0.9138 -0.0000 0.0000 0.0000 0.0000 0.4061 -0.0000 0.0000 53. (0.00019) RY*( 5) O 4 s( 55.20%)p 0.02( 1.16%)d 0.79( 43.64%) 0.0000 0.0021 0.6727 0.3154 -0.0000 -0.0000 0.0000 0.0000 -0.0254 -0.1046 -0.0000 -0.0000 -0.0000 -0.0064 -0.6606 54. (0.00004) RY*( 6) O 4 s( 0.00%)p 1.00( 16.59%)d 5.03( 83.41%) 55. (0.00002) RY*( 7) O 4 s( 37.63%)p 0.03( 1.23%)d 1.62( 61.14%) 56. (0.00000) RY*( 8) O 4 s( 80.91%)p 0.01( 1.11%)d 0.22( 17.97%) 57. (0.00000) RY*( 9) O 4 s( 23.16%)p 0.58( 13.42%)d 2.74( 63.42%) 58. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 18.89%)d 4.29( 81.11%) 59. (0.00406) RY*( 1) C 5 s( 12.53%)p 5.23( 65.56%)d 1.75( 21.90%) 0.0000 0.0135 0.3518 -0.0370 0.0000 0.0000 0.0024 0.7848 0.0417 -0.1949 0.0000 0.0000 -0.2731 0.2241 0.3070 60. (0.00276) RY*( 2) C 5 s( 0.40%)p99.99( 97.51%)d 5.28( 2.10%) -0.0000 -0.0243 0.0440 0.0380 0.0000 0.0000 0.0339 0.1655 -0.0587 0.9711 0.0000 0.0000 -0.1306 -0.0241 0.0577 61. (0.00148) RY*( 3) C 5 s( 0.00%)p 1.00( 31.98%)d 2.13( 68.02%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.5651 0.0000 0.0000 0.0000 0.0000 -0.6046 0.5609 0.0000 0.0000 0.0000 62. (0.00098) RY*( 4) C 5 s( 0.00%)p 1.00( 53.03%)d 0.89( 46.97%) 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.7282 0.0000 0.0000 0.0000 0.0000 -0.0465 0.6838 0.0000 0.0000 0.0000 63. (0.00041) RY*( 5) C 5 s( 51.01%)p 0.10( 5.19%)d 0.86( 43.80%) -0.0000 0.0116 0.7135 0.0279 0.0000 0.0000 -0.0345 -0.2073 0.0233 0.0851 0.0000 0.0000 0.6001 0.2548 0.1140 64. (0.00026) RY*( 6) C 5 s( 9.02%)p 1.16( 10.44%)d 8.93( 80.54%) -0.0000 -0.0028 0.2927 0.0670 -0.0000 -0.0000 -0.0150 0.3220 -0.0023 -0.0215 -0.0000 -0.0000 0.0828 -0.3961 -0.8010 65. (0.00005) RY*( 7) C 5 s( 87.95%)p 0.00( 0.09%)d 0.14( 11.96%) 66. (0.00002) RY*( 8) C 5 s( 20.51%)p 0.95( 19.57%)d 2.92( 59.92%) 67. (0.00000) RY*( 9) C 5 s( 18.65%)p 0.10( 1.92%)d 4.26( 79.43%) 68. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 15.04%)d 5.65( 84.96%) 69. (0.00054) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 70. (0.00054) RY*( 1) H 7 s(100.00%) -0.0008 1.0000 71. (0.00054) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 72. (0.00054) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 73. (0.01016) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.04%) 0.0001 0.5682 -0.0031 0.0011 0.0000 0.0000 -0.8189 -0.0196 -0.0675 -0.0346 0.0000 0.0000 -0.0020 -0.0194 -0.0071 ( 50.00%) -0.7071* C 2 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.04%) 0.0001 0.5682 -0.0031 0.0011 0.0000 0.0000 0.8189 0.0196 -0.0675 -0.0346 0.0000 0.0000 0.0020 -0.0194 -0.0071 74. (0.01399) BD*( 1) C 1 - C 5 ( 48.44%) 0.6960* C 1 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.04%) 0.0001 -0.5836 0.0073 -0.0006 -0.0000 -0.0000 -0.3434 -0.0370 -0.7346 -0.0001 -0.0000 -0.0000 -0.0072 0.0019 -0.0187 ( 51.56%) -0.7180* C 5 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.05%) -0.0002 -0.6020 -0.0023 -0.0031 -0.0000 -0.0000 0.2068 -0.0219 0.7702 0.0276 -0.0000 -0.0000 -0.0127 0.0022 -0.0170 75. (0.27863) BD*( 2) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0226 0.0000 0.0000 0.0000 ( 49.23%) -0.7016* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0191 0.0000 0.0000 0.0000 76. (0.01088) BD*( 1) C 1 - H 9 ( 37.71%) 0.6141* C 1 s( 33.59%)p 1.98( 66.36%)d 0.00( 0.05%) 0.0003 -0.5795 -0.0076 0.0014 -0.0000 -0.0000 -0.4571 0.0003 0.6742 -0.0128 -0.0000 -0.0000 0.0161 0.0052 -0.0146 ( 62.29%) -0.7892* H 9 s(100.00%) -1.0000 -0.0012 77. (0.01399) BD*( 1) C 2 - C 3 ( 48.44%) 0.6960* C 2 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.04%) 0.0001 -0.5836 0.0073 -0.0006 -0.0000 -0.0000 0.3434 0.0370 -0.7346 -0.0001 -0.0000 -0.0000 0.0072 0.0019 -0.0187 ( 51.56%) -0.7180* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.05%) -0.0002 -0.6020 -0.0023 -0.0031 -0.0000 -0.0000 -0.2068 0.0219 0.7702 0.0276 -0.0000 -0.0000 0.0127 0.0022 -0.0170 78. (0.27863) BD*( 2) C 2 - C 3 ( 50.77%) 0.7125* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0010 0.0226 0.0000 0.0000 0.0000 ( 49.23%) -0.7016* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0191 0.0000 0.0000 0.0000 79. (0.01088) BD*( 1) C 2 - H 8 ( 37.71%) 0.6141* C 2 s( 33.59%)p 1.98( 66.36%)d 0.00( 0.05%) 0.0003 -0.5795 -0.0076 0.0014 -0.0000 -0.0000 0.4571 -0.0003 0.6742 -0.0128 -0.0000 -0.0000 -0.0161 0.0052 -0.0146 ( 62.29%) -0.7892* H 8 s(100.00%) -1.0000 -0.0012 80. (0.01573) BD*( 1) C 3 - O 4 ( 69.15%) 0.8316* C 3 s( 25.60%)p 2.90( 74.16%)d 0.01( 0.24%) 0.0002 -0.5053 0.0262 0.0034 0.0000 0.0000 -0.6463 -0.0151 -0.5650 -0.0671 0.0000 0.0000 -0.0410 0.0265 0.0002 ( 30.85%) -0.5554* O 4 s( 29.38%)p 2.40( 70.54%)d 0.00( 0.08%) 0.0001 -0.5421 0.0044 -0.0012 0.0000 0.0000 0.7067 0.0093 0.4534 -0.0169 0.0000 0.0000 -0.0220 0.0119 -0.0128 81. (0.00951) BD*( 1) C 3 - H 7 ( 38.07%) 0.6170* C 3 s( 38.10%)p 1.62( 61.84%)d 0.00( 0.06%) 0.0003 -0.6172 -0.0087 0.0011 -0.0000 -0.0000 0.7327 -0.0160 -0.2848 -0.0111 -0.0000 -0.0000 0.0113 0.0180 0.0103 ( 61.93%) -0.7870* H 7 s(100.00%) -1.0000 -0.0008 82. (0.01573) BD*( 1) O 4 - C 5 ( 30.85%) 0.5554* O 4 s( 29.38%)p 2.40( 70.54%)d 0.00( 0.08%) 0.0001 -0.5421 0.0044 -0.0012 -0.0000 -0.0000 -0.7067 -0.0093 0.4534 -0.0169 -0.0000 -0.0000 0.0220 0.0119 -0.0128 ( 69.15%) -0.8316* C 5 s( 25.60%)p 2.90( 74.16%)d 0.01( 0.24%) 0.0002 -0.5053 0.0262 0.0034 -0.0000 -0.0000 0.6463 0.0151 -0.5650 -0.0671 -0.0000 -0.0000 0.0410 0.0265 0.0002 83. (0.00951) BD*( 1) C 5 - H 6 ( 38.07%) 0.6170* C 5 s( 38.10%)p 1.62( 61.84%)d 0.00( 0.06%) 0.0003 -0.6172 -0.0087 0.0011 -0.0000 -0.0000 -0.7327 0.0160 -0.2848 -0.0111 -0.0000 -0.0000 -0.0113 0.0180 0.0103 ( 61.93%) -0.7870* H 6 s(100.00%) -1.0000 -0.0008 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 90.0 270.0 96.9 270.0 6.9 96.9 90.0 6.9 2. BD ( 1) C 1 - C 5 18.0 90.0 27.4 90.0 9.4 166.9 270.0 4.9 3. BD ( 2) C 1 - C 5 18.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - H 9 150.0 90.0 145.4 90.0 4.6 -- -- -- 5. BD ( 1) C 2 - C 3 18.0 270.0 27.4 270.0 9.4 166.9 90.0 4.9 6. BD ( 2) C 2 - C 3 18.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1) C 2 - H 8 150.0 270.0 145.4 270.0 4.6 -- -- -- 8. BD ( 1) C 3 - O 4 54.0 90.0 46.3 90.0 7.7 121.4 270.0 4.6 9. BD ( 1) C 3 - H 7 78.0 270.0 67.6 270.0 10.4 -- -- -- 10. BD ( 1) O 4 - C 5 126.0 90.0 121.4 90.0 4.6 46.3 270.0 7.7 11. BD ( 1) C 5 - H 6 78.0 90.0 67.6 90.0 10.4 -- -- -- 17. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- 75. BD*( 2) C 1 - C 5 18.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 78. BD*( 2) C 2 - C 3 18.0 270.0 90.0 0.0 90.0 90.0 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 / 39. RY*( 1) C 3 0.76 1.96 0.034 1. BD ( 1) C 1 - C 2 / 59. RY*( 1) C 5 0.76 1.96 0.034 1. BD ( 1) C 1 - C 2 / 74. BD*( 1) C 1 - C 5 1.19 1.17 0.033 1. BD ( 1) C 1 - C 2 / 76. BD*( 1) C 1 - H 9 0.85 1.13 0.028 1. BD ( 1) C 1 - C 2 / 77. BD*( 1) C 2 - C 3 1.19 1.17 0.033 1. BD ( 1) C 1 - C 2 / 79. BD*( 1) C 2 - H 8 0.85 1.13 0.028 1. BD ( 1) C 1 - C 2 / 80. BD*( 1) C 3 - O 4 1.43 0.94 0.033 1. BD ( 1) C 1 - C 2 / 81. BD*( 1) C 3 - H 7 2.77 1.11 0.050 1. BD ( 1) C 1 - C 2 / 82. BD*( 1) O 4 - C 5 1.43 0.94 0.033 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 5 - H 6 2.77 1.11 0.050 2. BD ( 1) C 1 - C 5 / 29. RY*( 1) C 2 1.09 1.89 0.040 2. BD ( 1) C 1 - C 5 / 30. RY*( 2) C 2 0.53 1.36 0.024 2. BD ( 1) C 1 - C 5 / 73. BD*( 1) C 1 - C 2 1.42 1.20 0.037 2. BD ( 1) C 1 - C 5 / 76. BD*( 1) C 1 - H 9 1.22 1.14 0.033 2. BD ( 1) C 1 - C 5 / 79. BD*( 1) C 2 - H 8 2.97 1.14 0.052 2. BD ( 1) C 1 - C 5 / 83. BD*( 1) C 5 - H 6 0.89 1.13 0.028 3. BD ( 2) C 1 - C 5 / 31. RY*( 3) C 2 0.96 1.82 0.039 3. BD ( 2) C 1 - C 5 / 51. RY*( 3) O 4 0.62 1.37 0.027 3. BD ( 2) C 1 - C 5 / 78. BD*( 2) C 2 - C 3 18.23 0.27 0.065 4. BD ( 1) C 1 - H 9 / 29. RY*( 1) C 2 0.88 1.75 0.035 4. BD ( 1) C 1 - H 9 / 59. RY*( 1) C 5 0.52 1.84 0.028 4. BD ( 1) C 1 - H 9 / 73. BD*( 1) C 1 - C 2 0.68 1.07 0.024 4. BD ( 1) C 1 - H 9 / 74. BD*( 1) C 1 - C 5 0.79 1.06 0.026 4. BD ( 1) C 1 - H 9 / 77. BD*( 1) C 2 - C 3 2.04 1.06 0.041 4. BD ( 1) C 1 - H 9 / 82. BD*( 1) O 4 - C 5 1.87 0.82 0.035 5. BD ( 1) C 2 - C 3 / 19. RY*( 1) C 1 1.09 1.89 0.040 5. BD ( 1) C 2 - C 3 / 20. RY*( 2) C 1 0.53 1.36 0.024 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 1 - C 2 1.42 1.20 0.037 5. BD ( 1) C 2 - C 3 / 76. BD*( 1) C 1 - H 9 2.97 1.14 0.052 5. BD ( 1) C 2 - C 3 / 79. BD*( 1) C 2 - H 8 1.22 1.14 0.033 5. BD ( 1) C 2 - C 3 / 81. BD*( 1) C 3 - H 7 0.89 1.13 0.028 6. BD ( 2) C 2 - C 3 / 21. RY*( 3) C 1 0.96 1.82 0.039 6. BD ( 2) C 2 - C 3 / 51. RY*( 3) O 4 0.62 1.37 0.027 6. BD ( 2) C 2 - C 3 / 75. BD*( 2) C 1 - C 5 18.23 0.27 0.065 7. BD ( 1) C 2 - H 8 / 19. RY*( 1) C 1 0.88 1.75 0.035 7. BD ( 1) C 2 - H 8 / 39. RY*( 1) C 3 0.52 1.84 0.028 7. BD ( 1) C 2 - H 8 / 73. BD*( 1) C 1 - C 2 0.68 1.07 0.024 7. BD ( 1) C 2 - H 8 / 74. BD*( 1) C 1 - C 5 2.04 1.06 0.041 7. BD ( 1) C 2 - H 8 / 77. BD*( 1) C 2 - C 3 0.79 1.06 0.026 7. BD ( 1) C 2 - H 8 / 80. BD*( 1) C 3 - O 4 1.87 0.82 0.035 8. BD ( 1) C 3 - O 4 / 30. RY*( 2) C 2 0.54 1.52 0.026 8. BD ( 1) C 3 - O 4 / 60. RY*( 2) C 5 1.95 1.44 0.047 8. BD ( 1) C 3 - O 4 / 79. BD*( 1) C 2 - H 8 2.39 1.31 0.050 8. BD ( 1) C 3 - O 4 / 83. BD*( 1) C 5 - H 6 2.87 1.29 0.054 9. BD ( 1) C 3 - H 7 / 29. RY*( 1) C 2 0.83 1.78 0.034 9. BD ( 1) C 3 - H 7 / 73. BD*( 1) C 1 - C 2 1.86 1.09 0.040 9. BD ( 1) C 3 - H 7 / 82. BD*( 1) O 4 - C 5 1.90 0.84 0.036 10. BD ( 1) O 4 - C 5 / 20. RY*( 2) C 1 0.54 1.52 0.026 10. BD ( 1) O 4 - C 5 / 40. RY*( 2) C 3 1.95 1.44 0.047 10. BD ( 1) O 4 - C 5 / 76. BD*( 1) C 1 - H 9 2.39 1.31 0.050 10. BD ( 1) O 4 - C 5 / 81. BD*( 1) C 3 - H 7 2.87 1.29 0.054 11. BD ( 1) C 5 - H 6 / 19. RY*( 1) C 1 0.83 1.78 0.034 11. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 1 - C 2 1.86 1.09 0.040 11. BD ( 1) C 5 - H 6 / 80. BD*( 1) C 3 - O 4 1.90 0.84 0.036 12. CR ( 1) C 1 / 30. RY*( 2) C 2 1.70 10.74 0.121 12. CR ( 1) C 1 / 60. RY*( 2) C 5 1.77 10.66 0.123 12. CR ( 1) C 1 / 72. RY*( 1) H 9 0.52 10.60 0.066 12. CR ( 1) C 1 / 73. BD*( 1) C 1 - C 2 0.51 10.59 0.066 12. CR ( 1) C 1 / 79. BD*( 1) C 2 - H 8 0.66 10.53 0.075 12. CR ( 1) C 1 / 83. BD*( 1) C 5 - H 6 0.61 10.51 0.072 13. CR ( 1) C 2 / 20. RY*( 2) C 1 1.70 10.74 0.121 13. CR ( 1) C 2 / 40. RY*( 2) C 3 1.77 10.66 0.123 13. CR ( 1) C 2 / 71. RY*( 1) H 8 0.52 10.60 0.066 13. CR ( 1) C 2 / 73. BD*( 1) C 1 - C 2 0.51 10.59 0.066 13. CR ( 1) C 2 / 76. BD*( 1) C 1 - H 9 0.66 10.53 0.075 13. CR ( 1) C 2 / 81. BD*( 1) C 3 - H 7 0.61 10.51 0.072 14. CR ( 1) C 3 / 29. RY*( 1) C 2 1.06 11.36 0.098 14. CR ( 1) C 3 / 30. RY*( 2) C 2 0.74 10.83 0.080 14. CR ( 1) C 3 / 70. RY*( 1) H 7 0.61 10.69 0.072 14. CR ( 1) C 3 / 77. BD*( 1) C 2 - C 3 1.34 10.66 0.107 14. CR ( 1) C 3 / 79. BD*( 1) C 2 - H 8 1.14 10.61 0.099 14. CR ( 1) C 3 / 80. BD*( 1) C 3 - O 4 1.55 10.42 0.114 14. CR ( 1) C 3 / 82. BD*( 1) O 4 - C 5 0.72 10.42 0.078 15. CR ( 1) O 4 / 39. RY*( 1) C 3 0.96 20.33 0.125 15. CR ( 1) O 4 / 40. RY*( 2) C 3 0.51 19.63 0.090 15. CR ( 1) O 4 / 59. RY*( 1) C 5 0.96 20.33 0.125 15. CR ( 1) O 4 / 60. RY*( 2) C 5 0.51 19.63 0.090 16. CR ( 1) C 5 / 19. RY*( 1) C 1 1.06 11.36 0.098 16. CR ( 1) C 5 / 20. RY*( 2) C 1 0.74 10.83 0.080 16. CR ( 1) C 5 / 69. RY*( 1) H 6 0.61 10.69 0.072 16. CR ( 1) C 5 / 74. BD*( 1) C 1 - C 5 1.34 10.66 0.107 16. CR ( 1) C 5 / 76. BD*( 1) C 1 - H 9 1.14 10.61 0.099 16. CR ( 1) C 5 / 80. BD*( 1) C 3 - O 4 0.72 10.42 0.078 16. CR ( 1) C 5 / 82. BD*( 1) O 4 - C 5 1.55 10.42 0.114 17. LP ( 1) O 4 / 39. RY*( 1) C 3 2.08 1.90 0.056 17. LP ( 1) O 4 / 59. RY*( 1) C 5 2.08 1.90 0.056 17. LP ( 1) O 4 / 74. BD*( 1) C 1 - C 5 2.42 1.11 0.046 17. LP ( 1) O 4 / 77. BD*( 1) C 2 - C 3 2.42 1.11 0.046 18. LP ( 2) O 4 / 41. RY*( 3) C 3 2.25 1.77 0.061 18. LP ( 2) O 4 / 61. RY*( 3) C 5 2.25 1.77 0.061 18. LP ( 2) O 4 / 75. BD*( 2) C 1 - C 5 22.51 0.33 0.078 18. LP ( 2) O 4 / 78. BD*( 2) C 2 - C 3 22.51 0.33 0.078 75. BD*( 2) C 1 - C 5 / 23. RY*( 5) C 1 1.48 1.17 0.100 75. BD*( 2) C 1 - C 5 / 62. RY*( 4) C 5 1.24 1.17 0.091 78. BD*( 2) C 2 - C 3 / 33. RY*( 5) C 2 1.48 1.17 0.100 78. BD*( 2) C 2 - C 3 / 42. RY*( 4) C 3 1.24 1.17 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O) 1. BD ( 1) C 1 - C 2 1.97920 -0.65173 81(v),83(v),80(v),82(v) 74(g),77(g),76(g),79(g) 39(v),59(v) 2. BD ( 1) C 1 - C 5 1.98980 -0.66710 79(v),73(g),76(g),29(v) 83(g),30(v) 3. BD ( 2) C 1 - C 5 1.86128 -0.25210 78(v),31(v),51(v) 4. BD ( 1) C 1 - H 9 1.98513 -0.53251 77(v),82(v),29(v),74(g) 73(g),59(v) 5. BD ( 1) C 2 - C 3 1.98980 -0.66710 76(v),73(g),79(g),19(v) 81(g),20(v) 6. BD ( 2) C 2 - C 3 1.86128 -0.25210 75(v),21(v),51(v) 7. BD ( 1) C 2 - H 8 1.98513 -0.53251 74(v),80(v),19(v),77(g) 73(g),39(v) 8. BD ( 1) C 3 - O 4 1.98965 -0.83349 83(v),79(v),60(v),30(v) 9. BD ( 1) C 3 - H 7 1.98879 -0.55833 82(v),73(v),29(v) 10. BD ( 1) O 4 - C 5 1.98965 -0.83349 81(v),76(v),40(v),20(v) 11. BD ( 1) C 5 - H 6 1.98879 -0.55833 80(v),73(v),19(v) 12. CR ( 1) C 1 1.99915 -10.05256 60(v),30(v),79(v),83(v) 72(v),73(g) 13. CR ( 1) C 2 1.99915 -10.05256 40(v),20(v),76(v),81(v) 71(v),73(g) 14. CR ( 1) C 3 1.99899 -10.13939 80(g),77(g),79(v),29(v) 30(v),82(v),70(v) 15. CR ( 1) O 4 1.99978 -19.02337 39(v),59(v),40(v),60(v) 16. CR ( 1) C 5 1.99899 -10.13939 82(g),74(g),76(v),19(v) 20(v),80(v),69(v) 17. LP ( 1) O 4 1.97761 -0.58788 74(v),77(v),39(v),59(v) 18. LP ( 2) O 4 1.71212 -0.31713 75(v),78(v),41(v),61(v) 19. RY*( 1) C 1 0.00338 1.22014 20. RY*( 2) C 1 0.00149 0.69098 21. RY*( 3) C 1 0.00077 1.56776 22. RY*( 4) C 1 0.00020 0.99640 23. RY*( 5) C 1 0.00017 1.18795 24. RY*( 6) C 1 0.00009 2.16369 25. RY*( 7) C 1 0.00005 2.47892 26. RY*( 8) C 1 0.00001 3.92881 27. RY*( 9) C 1 0.00001 2.26366 28. RY*( 10) C 1 0.00000 1.58764 29. RY*( 1) C 2 0.00338 1.22014 30. RY*( 2) C 2 0.00149 0.69098 31. RY*( 3) C 2 0.00077 1.56776 32. RY*( 4) C 2 0.00020 0.99640 33. RY*( 5) C 2 0.00017 1.18795 34. RY*( 6) C 2 0.00009 2.16369 35. RY*( 7) C 2 0.00005 2.47892 36. RY*( 8) C 2 0.00001 3.92881 37. RY*( 9) C 2 0.00001 2.26366 38. RY*( 10) C 2 0.00000 1.58764 39. RY*( 1) C 3 0.00406 1.30810 40. RY*( 2) C 3 0.00276 0.60397 41. RY*( 3) C 3 0.00148 1.45703 42. RY*( 4) C 3 0.00098 1.18676 43. RY*( 5) C 3 0.00041 1.47519 44. RY*( 6) C 3 0.00026 2.00907 45. RY*( 7) C 3 0.00005 3.96340 46. RY*( 8) C 3 0.00002 1.68706 47. RY*( 9) C 3 0.00000 2.25592 48. RY*( 10) C 3 0.00000 1.65171 49. RY*( 1) O 4 0.00176 1.11847 50. RY*( 2) O 4 0.00064 1.92861 51. RY*( 3) O 4 0.00061 1.11386 52. RY*( 4) O 4 0.00025 1.56714 53. RY*( 5) O 4 0.00019 1.89792 54. RY*( 6) O 4 0.00004 2.30696 55. RY*( 7) O 4 0.00002 2.66161 56. RY*( 8) O 4 0.00000 3.37525 57. RY*( 9) O 4 0.00000 1.93769 58. RY*( 10) O 4 0.00000 1.73990 59. RY*( 1) C 5 0.00406 1.30810 60. RY*( 2) C 5 0.00276 0.60397 61. RY*( 3) C 5 0.00148 1.45703 62. RY*( 4) C 5 0.00098 1.18676 63. RY*( 5) C 5 0.00041 1.47519 64. RY*( 6) C 5 0.00026 2.00907 65. RY*( 7) C 5 0.00005 3.96340 66. RY*( 8) C 5 0.00002 1.68706 67. RY*( 9) C 5 0.00000 2.25592 68. RY*( 10) C 5 0.00000 1.65171 69. RY*( 1) H 6 0.00054 0.55284 70. RY*( 1) H 7 0.00054 0.55284 71. RY*( 1) H 8 0.00054 0.55095 72. RY*( 1) H 9 0.00054 0.55095 73. BD*( 1) C 1 - C 2 0.01016 0.53398 74. BD*( 1) C 1 - C 5 0.01399 0.52327 75. BD*( 2) C 1 - C 5 0.27863 0.01618 78(v),23(g),62(g) 76. BD*( 1) C 1 - H 9 0.01088 0.47386 77. BD*( 1) C 2 - C 3 0.01399 0.52327 78. BD*( 2) C 2 - C 3 0.27863 0.01618 75(v),33(g),42(g) 79. BD*( 1) C 2 - H 8 0.01088 0.47386 80. BD*( 1) C 3 - O 4 0.01573 0.28515 81. BD*( 1) C 3 - H 7 0.00951 0.45880 82. BD*( 1) O 4 - C 5 0.01573 0.28515 83. BD*( 1) C 5 - H 6 0.00951 0.45880 ------------------------------- Total Lewis 35.29428 ( 98.0397%) Valence non-Lewis 0.66765 ( 1.8546%) Rydberg non-Lewis 0.03807 ( 0.1058%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C4H4O1\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C4H4O\\0,1\C\C,1,1.4245\C,2,1.4245,1,108.\O,3,1.4245,2,108.,1,0.,0\C ,1,1.4245,2,108.,3,0.,0\H,5,1.09,1,120.,2,180.,0\H,3,1.09,2,120.,1,180 .,0\H,2,1.09,1,120.,5,-180.,0\H,1,1.09,2,120.,3,-180.,0\\Version=ES64L -G16RevB.01\State=1-A1\HF=-229.9866477\RMSD=2.714e-09\Dipole=-0.408498 6,0.,0.\Quadrupole=-0.4699744,-3.0143227,3.4842971,0.,0.,0.\PG=C02V [C 2(O1),SGV(C4H4)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:59:23 2019.