Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610701/Gau-4164.inp" -scrdir="/scratch/webmo-5066/610701/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4165. 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; ------ C4H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54746 B2 1.34828 B3 1.54761 B4 1.50115 B5 1.05009 B6 1.10119 B7 1.49929 B8 1.1146 B9 1.11416 A1 93.25528 A2 86.077 A3 120.90478 A4 109.48691 A5 134.194 A6 121.15715 A7 112.8882 A8 113.13871 D1 -0.08108 D2 123.54218 D3 118.44331 D4 -179.98362 D5 -128.98873 D6 113.82987 D7 -113.21359 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 1.547462 3 6 0 1.346101 0.000000 1.624023 4 6 0 1.543980 0.002185 0.105881 5 8 0 2.363391 -1.070191 -0.551396 6 1 0 2.997727 -0.637003 -1.267399 7 1 0 2.067659 -0.000226 2.455877 8 8 0 -0.820379 0.996093 2.310766 9 1 0 -0.414868 -0.939305 -0.433507 10 1 0 -0.403831 0.941590 -0.437820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547462 0.000000 3 C 2.109369 1.348276 0.000000 4 C 1.547608 2.112353 1.530986 0.000000 5 O 2.652350 3.337084 2.629190 1.501145 0.000000 6 H 3.316390 4.161199 3.390275 2.099485 1.050092 7 H 3.210381 2.258414 1.101194 2.407639 3.205616 8 O 2.646671 1.499286 2.481422 3.382243 4.753725 9 H 1.114602 2.231288 2.866485 2.239292 2.783837 10 H 1.114162 2.234058 2.863573 2.229812 3.423109 6 7 8 9 10 6 H 0.000000 7 H 3.890153 0.000000 8 O 5.481624 3.058509 0.000000 9 H 3.525984 3.923436 3.382490 0.000000 10 H 3.840671 3.920301 2.780505 1.880933 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050362 1.091629 -0.018846 2 6 0 -1.021760 -0.056679 -0.382731 3 6 0 -0.151891 -1.015254 -0.005490 4 6 0 0.935220 -0.021211 0.411626 5 8 0 2.309171 -0.108099 -0.186826 6 1 0 3.028573 0.008652 0.569166 7 1 0 -0.181947 -2.115920 0.010556 8 8 0 -2.434292 -0.049648 0.119825 9 1 0 0.291487 1.668729 -0.909032 10 1 0 -0.404391 1.709610 0.837962 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5844573 2.3046102 2.0212451 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 0.3047524880D+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 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 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 **** 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 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 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 202.8042765704 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.23D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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. Keep R1 ints in memory in canonical form, NReq=12691987. 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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.024873380 A.U. after 21 cycles NFock= 21 Conv=0.75D-08 -V/T= 2.0115 ********************************************************************** 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 -- -19.21312 -19.16106 -10.30218 -10.28688 -10.22831 Alpha occ. eigenvalues -- -10.22258 -1.02583 -0.93886 -0.86143 -0.68297 Alpha occ. eigenvalues -- -0.62077 -0.53013 -0.51180 -0.45792 -0.44022 Alpha occ. eigenvalues -- -0.42845 -0.38546 -0.36483 -0.32987 -0.30571 Alpha occ. eigenvalues -- -0.25611 -0.24355 Alpha virt. eigenvalues -- -0.15447 -0.02081 0.02875 0.11115 0.12826 Alpha virt. eigenvalues -- 0.13163 0.13772 0.16323 0.18900 0.23392 Alpha virt. eigenvalues -- 0.29166 0.39471 0.50235 0.51951 0.52859 Alpha virt. eigenvalues -- 0.53157 0.55660 0.57923 0.60391 0.62272 Alpha virt. eigenvalues -- 0.64510 0.67950 0.74486 0.77372 0.80190 Alpha virt. eigenvalues -- 0.80463 0.84843 0.87007 0.88598 0.89553 Alpha virt. eigenvalues -- 0.94084 0.95677 1.01884 1.05527 1.10380 Alpha virt. eigenvalues -- 1.11609 1.24224 1.28817 1.32486 1.42312 Alpha virt. eigenvalues -- 1.43169 1.51206 1.61432 1.62203 1.72032 Alpha virt. eigenvalues -- 1.73603 1.75918 1.78689 1.81118 1.85279 Alpha virt. eigenvalues -- 1.88001 1.89780 1.97250 2.00473 2.01921 Alpha virt. eigenvalues -- 2.10911 2.14218 2.19228 2.25516 2.28707 Alpha virt. eigenvalues -- 2.34711 2.36601 2.43073 2.45860 2.53904 Alpha virt. eigenvalues -- 2.61934 2.69173 2.83529 2.90348 2.94632 Alpha virt. eigenvalues -- 3.60064 3.68352 4.04964 4.24532 4.29943 Alpha virt. eigenvalues -- 4.66344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21312 -19.16106 -10.30218 -10.28688 -10.22831 1 1 C 1S 0.00001 0.00001 0.00090 0.00121 -0.00030 2 2S 0.00002 0.00007 -0.00076 -0.00065 0.00012 3 2PX 0.00007 -0.00003 -0.00009 0.00005 -0.00001 4 2PY -0.00006 -0.00002 0.00002 0.00005 0.00002 5 2PZ 0.00002 -0.00002 0.00008 -0.00009 -0.00002 6 3S 0.00018 -0.00060 0.01005 0.00954 -0.00300 7 3PX 0.00010 -0.00015 0.00192 -0.00168 -0.00012 8 3PY 0.00010 0.00045 -0.00392 -0.00390 0.00113 9 3PZ -0.00022 0.00031 -0.00057 0.00072 0.00003 10 4XX 0.00005 0.00005 -0.00030 -0.00029 0.00003 11 4YY 0.00002 -0.00001 -0.00038 -0.00040 0.00011 12 4ZZ 0.00001 0.00002 -0.00032 -0.00028 0.00004 13 4XY -0.00001 -0.00000 0.00007 -0.00010 0.00003 14 4XZ -0.00002 -0.00001 -0.00011 -0.00012 -0.00002 15 4YZ 0.00004 -0.00003 0.00007 -0.00007 0.00001 16 2 C 1S -0.00000 0.00001 0.00041 0.99315 -0.00670 17 2S -0.00002 0.00008 0.00029 0.04918 -0.00089 18 2PX -0.00001 -0.00030 -0.00004 0.00045 -0.00027 19 2PY 0.00001 -0.00002 0.00008 -0.00008 0.00027 20 2PZ 0.00002 0.00014 -0.00003 0.00025 -0.00015 21 3S 0.00002 -0.00064 -0.00660 -0.02386 0.00804 22 3PX 0.00032 0.00183 -0.00303 -0.00533 0.00294 23 3PY -0.00002 -0.00006 -0.00031 0.00057 -0.00139 24 3PZ -0.00007 -0.00044 -0.00083 -0.00424 0.00104 25 4XX 0.00000 0.00033 0.00007 -0.00870 -0.00040 26 4YY -0.00002 0.00009 0.00004 -0.00878 -0.00031 27 4ZZ -0.00001 0.00011 0.00008 -0.00884 -0.00018 28 4XY 0.00001 -0.00001 -0.00003 -0.00020 0.00013 29 4XZ 0.00002 -0.00006 0.00003 0.00000 -0.00010 30 4YZ 0.00001 -0.00000 0.00000 -0.00007 0.00008 31 3 C 1S 0.00002 0.00003 0.00132 0.00612 0.99280 32 2S 0.00003 0.00016 -0.00063 -0.00060 0.04951 33 2PX 0.00009 -0.00003 -0.00008 0.00013 -0.00030 34 2PY 0.00003 0.00001 -0.00012 -0.00029 0.00065 35 2PZ -0.00001 0.00003 -0.00004 0.00011 0.00002 36 3S 0.00001 -0.00109 0.01060 0.01217 -0.01706 37 3PX 0.00006 -0.00003 0.00207 -0.00213 0.00019 38 3PY -0.00001 -0.00082 0.00532 0.00581 -0.00481 39 3PZ -0.00003 0.00016 0.00005 -0.00040 0.00016 40 4XX 0.00009 0.00003 -0.00027 -0.00030 -0.00942 41 4YY 0.00005 -0.00001 -0.00036 -0.00039 -0.00893 42 4ZZ 0.00003 0.00004 -0.00040 -0.00041 -0.00951 43 4XY -0.00000 0.00003 -0.00004 0.00003 -0.00023 44 4XZ -0.00001 -0.00002 -0.00005 -0.00007 0.00003 45 4YZ -0.00003 0.00006 -0.00013 0.00014 -0.00010 46 4 C 1S 0.00003 -0.00001 0.99328 -0.00030 -0.00170 47 2S 0.00016 -0.00004 0.04851 0.00028 -0.00043 48 2PX 0.00022 -0.00001 0.00038 0.00004 0.00012 49 2PY -0.00003 -0.00001 0.00008 0.00006 0.00007 50 2PZ -0.00019 -0.00002 -0.00053 0.00002 0.00007 51 3S -0.00197 0.00064 -0.02130 -0.00528 0.00653 52 3PX -0.00068 -0.00044 0.00443 0.00243 -0.00261 53 3PY 0.00013 0.00002 -0.00022 -0.00044 -0.00092 54 3PZ 0.00087 -0.00008 0.00428 0.00074 -0.00104 55 4XX 0.00037 -0.00001 -0.00855 0.00007 -0.00044 56 4YY 0.00009 -0.00001 -0.00872 0.00001 -0.00033 57 4ZZ 0.00017 -0.00002 -0.00860 0.00011 -0.00025 58 4XY -0.00003 0.00000 -0.00003 0.00002 -0.00014 59 4XZ -0.00015 0.00002 -0.00009 0.00001 -0.00009 60 4YZ 0.00001 -0.00001 0.00003 -0.00001 -0.00006 61 5 O 1S 0.99286 -0.00002 -0.00014 0.00000 -0.00003 62 2S 0.02589 -0.00005 -0.00034 0.00000 -0.00012 63 2PX -0.00002 0.00002 0.00018 -0.00001 0.00009 64 2PY 0.00016 -0.00000 0.00000 -0.00001 0.00002 65 2PZ 0.00092 -0.00000 0.00011 0.00001 0.00000 66 3S 0.01099 0.00026 0.00294 -0.00006 0.00031 67 3PX -0.00053 -0.00009 -0.00119 -0.00007 -0.00009 68 3PY -0.00000 0.00001 0.00004 0.00006 0.00002 69 3PZ 0.00003 0.00005 -0.00074 -0.00013 0.00009 70 4XX -0.00785 -0.00004 -0.00057 0.00005 -0.00011 71 4YY -0.00782 -0.00005 -0.00019 0.00002 -0.00012 72 4ZZ -0.00789 -0.00004 -0.00048 -0.00004 -0.00010 73 4XY 0.00000 -0.00000 0.00002 -0.00002 0.00002 74 4XZ 0.00003 -0.00001 0.00041 0.00001 -0.00005 75 4YZ -0.00001 0.00000 -0.00004 0.00001 0.00005 76 6 H 1S 0.00039 -0.00001 0.00010 0.00001 0.00002 77 2S -0.00098 0.00003 0.00024 -0.00011 0.00014 78 7 H 1S -0.00001 -0.00003 0.00001 -0.00000 -0.00059 79 2S 0.00002 -0.00024 0.00107 0.00110 0.00075 80 8 O 1S -0.00001 0.99296 0.00001 -0.00014 -0.00005 81 2S -0.00007 0.02586 0.00004 -0.00042 -0.00023 82 2PX -0.00002 0.00057 0.00001 -0.00012 -0.00008 83 2PY -0.00000 -0.00000 -0.00001 0.00000 0.00003 84 2PZ 0.00001 -0.00026 -0.00002 -0.00009 0.00000 85 3S 0.00039 0.01019 -0.00033 0.00298 0.00081 86 3PX 0.00013 0.00059 0.00008 0.00108 0.00020 87 3PY 0.00000 -0.00000 0.00006 -0.00002 -0.00003 88 3PZ -0.00005 -0.00021 0.00020 0.00065 -0.00012 89 4XX -0.00004 -0.00761 0.00008 -0.00048 -0.00012 90 4YY -0.00006 -0.00758 0.00005 -0.00030 -0.00020 91 4ZZ -0.00006 -0.00762 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0.00000 0.00000 -0.00034 98 2S -0.00000 0.00001 0.00000 0.00000 -0.00483 96 97 98 96 2S 0.14122 97 10 H 1S -0.00542 0.21144 98 2S -0.01419 0.10129 0.13132 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68783 3 2PX 0.65599 4 2PY 0.71169 5 2PZ 0.71011 6 3S 0.63745 7 3PX 0.27823 8 3PY 0.26782 9 3PZ 0.35146 10 4XX -0.01064 11 4YY 0.00201 12 4ZZ 0.00709 13 4XY 0.01204 14 4XZ 0.00605 15 4YZ 0.01323 16 2 C 1S 1.99249 17 2S 0.74259 18 2PX 0.64348 19 2PY 0.75368 20 2PZ 0.47330 21 3S 0.49143 22 3PX 0.09669 23 3PY 0.16855 24 3PZ 0.32638 25 4XX 0.01155 26 4YY -0.00640 27 4ZZ -0.02055 28 4XY 0.02473 29 4XZ 0.01175 30 4YZ 0.00609 31 3 C 1S 1.99194 32 2S 0.72042 33 2PX 0.73531 34 2PY 0.76074 35 2PZ 0.52457 36 3S 0.55919 37 3PX 0.24023 38 3PY 0.17360 39 3PZ 0.37448 40 4XX -0.00944 41 4YY 0.02240 42 4ZZ -0.01989 43 4XY 0.01182 44 4XZ 0.00385 45 4YZ 0.00551 46 4 C 1S 1.99241 47 2S 0.72946 48 2PX 0.56835 49 2PY 0.71724 50 2PZ 0.53045 51 3S 0.52911 52 3PX 0.11499 53 3PY 0.22136 54 3PZ 0.37704 55 4XX 0.01239 56 4YY -0.00838 57 4ZZ -0.01926 58 4XY 0.01908 59 4XZ 0.01244 60 4YZ 0.00484 61 5 O 1S 1.99270 62 2S 0.92040 63 2PX 0.77882 64 2PY 1.16766 65 2PZ 0.87737 66 3S 1.01388 67 3PX 0.45585 68 3PY 0.75838 69 3PZ 0.58059 70 4XX 0.01765 71 4YY -0.01673 72 4ZZ 0.00294 73 4XY 0.00200 74 4XZ 0.01308 75 4YZ 0.00214 76 6 H 1S 0.44000 77 2S 0.15653 78 7 H 1S 0.51853 79 2S 0.31966 80 8 O 1S 1.99313 81 2S 0.94689 82 2PX 0.86470 83 2PY 1.16925 84 2PZ 0.66277 85 3S 1.07259 86 3PX 0.50323 87 3PY 0.74011 88 3PZ 0.47169 89 4XX 0.00571 90 4YY -0.01836 91 4ZZ -0.00622 92 4XY 0.00241 93 4XZ 0.00536 94 4YZ 0.00029 95 9 H 1S 0.51840 96 2S 0.31088 97 10 H 1S 0.51884 98 2S 0.30234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323783 0.310135 -0.224857 0.296186 -0.034259 0.001366 2 C 0.310135 4.783298 0.454030 -0.084040 0.002415 -0.000002 3 C -0.224857 0.454030 5.114999 0.498767 -0.038296 0.003205 4 C 0.296186 -0.084040 0.498767 4.980718 0.206965 -0.012090 5 O -0.034259 0.002415 -0.038296 0.206965 8.221250 0.204458 6 H 0.001366 -0.000002 0.003205 -0.012090 0.204458 0.399796 7 H 0.015995 -0.040847 0.346288 -0.035239 0.000957 -0.000055 8 O -0.045428 0.329804 -0.061297 0.002999 -0.000010 0.000003 9 H 0.334797 -0.020201 0.001598 -0.024121 0.002229 -0.000259 10 H 0.344848 -0.018863 0.000296 -0.028635 0.001019 0.000111 7 8 9 10 1 C 0.015995 -0.045428 0.334797 0.344848 2 C -0.040847 0.329804 -0.020201 -0.018863 3 C 0.346288 -0.061297 0.001598 0.000296 4 C -0.035239 0.002999 -0.024121 -0.028635 5 O 0.000957 -0.000010 0.002229 0.001019 6 H -0.000055 0.000003 -0.000259 0.000111 7 H 0.552033 0.000030 -0.000498 -0.000475 8 O 0.000030 8.184217 0.000924 0.002319 9 H -0.000498 0.000924 0.559583 -0.024777 10 H -0.000475 0.002319 -0.024777 0.545331 Mulliken charges: 1 1 C -0.322567 2 C 0.284270 3 C -0.094732 4 C 0.198490 5 O -0.566727 6 H 0.403467 7 H 0.161812 8 O -0.413562 9 H 0.170724 10 H 0.178825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026982 2 C 0.284270 3 C 0.067080 4 C 0.198490 5 O -0.163260 8 O -0.413562 Electronic spatial extent (au): = 573.0634 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9905 Y= 0.2595 Z= 0.9180 Tot= 4.1029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4432 YY= -31.8371 ZZ= -32.9490 XY= 0.7701 XZ= 4.7370 YZ= 0.0819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0335 YY= 2.5727 ZZ= 1.4607 XY= 0.7701 XZ= 4.7370 YZ= 0.0819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.0834 YYY= -4.0457 ZZZ= -0.2212 XYY= -0.0445 XXY= 2.1069 XXZ= 11.5808 XZZ= 1.5001 YZZ= 1.6497 YYZ= 0.1297 XYZ= -0.7183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.1801 YYYY= -131.6436 ZZZZ= -49.3841 XXXY= 2.4130 XXXZ= 34.3347 YYYX= 0.7206 YYYZ= 0.3715 ZZZX= -1.3766 ZZZY= 0.3491 XXYY= -110.6565 XXZZ= -82.2276 YYZZ= -30.9657 XXYZ= 0.0348 YYXZ= -1.0855 ZZXY= -0.0035 N-N= 2.028042765704D+02 E-N=-1.118344955077D+03 KE= 3.015550526586D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.213115 29.033339 2 O -19.161063 29.038580 3 O -10.302177 15.895407 4 O -10.286881 15.890968 5 O -10.228306 15.881201 6 O -10.222580 15.885524 7 O -1.025829 2.557971 8 O -0.938860 2.279870 9 O -0.861426 1.980575 10 O -0.682966 1.511677 11 O -0.620770 1.890581 12 O -0.530130 1.264208 13 O -0.511797 1.569861 14 O -0.457920 1.463723 15 O -0.440216 1.547256 16 O -0.428449 1.761384 17 O -0.385462 1.766714 18 O -0.364834 1.806660 19 O -0.329871 1.578858 20 O -0.305714 2.096616 21 O -0.256113 2.236720 22 O -0.243548 1.839836 23 V -0.154466 1.953906 24 V -0.020807 1.724816 25 V 0.028751 1.448754 26 V 0.111149 1.214529 27 V 0.128256 1.363875 28 V 0.131629 1.711670 29 V 0.137719 1.318271 30 V 0.163231 2.433208 31 V 0.189000 1.746216 32 V 0.233918 2.107906 33 V 0.291655 1.763041 34 V 0.394706 1.671791 35 V 0.502351 1.874336 36 V 0.519505 2.014884 37 V 0.528592 2.085136 38 V 0.531574 2.080876 39 V 0.556599 1.965510 40 V 0.579233 2.199501 41 V 0.603910 2.212628 42 V 0.622719 2.473438 43 V 0.645102 2.255117 44 V 0.679497 2.440151 45 V 0.744857 2.662370 46 V 0.773720 2.384277 47 V 0.801904 2.439056 48 V 0.804626 2.568383 49 V 0.848425 2.481776 50 V 0.870071 2.631826 51 V 0.885976 2.488309 52 V 0.895528 2.669999 53 V 0.940842 3.067829 54 V 0.956768 2.947217 55 V 1.018838 3.183501 56 V 1.055274 2.980313 57 V 1.103804 2.735321 58 V 1.116086 2.354031 59 V 1.242238 2.710563 60 V 1.288166 2.682035 61 V 1.324862 2.582844 62 V 1.423125 2.639776 63 V 1.431695 2.891810 64 V 1.512057 2.620983 65 V 1.614318 2.886074 66 V 1.622033 2.798960 67 V 1.720319 2.858146 68 V 1.736031 2.980081 69 V 1.759179 3.075962 70 V 1.786894 3.033820 71 V 1.811176 2.909439 72 V 1.852790 2.893976 73 V 1.880006 3.131466 74 V 1.897797 3.134827 75 V 1.972502 3.297594 76 V 2.004731 3.422457 77 V 2.019206 3.332815 78 V 2.109105 3.554178 79 V 2.142182 3.397223 80 V 2.192284 3.619008 81 V 2.255161 3.687380 82 V 2.287070 3.668244 83 V 2.347107 3.811412 84 V 2.366014 3.709222 85 V 2.430734 3.863126 86 V 2.458598 3.859157 87 V 2.539042 4.107198 88 V 2.619341 4.294871 89 V 2.691733 4.271655 90 V 2.835291 4.470576 91 V 2.903480 4.663616 92 V 2.946319 4.553705 93 V 3.600643 9.923811 94 V 3.683522 10.056789 95 V 4.049643 10.199427 96 V 4.245318 10.150299 97 V 4.299431 10.259770 98 V 4.663444 10.759489 Total kinetic energy from orbitals= 3.015550526586D+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 -10.09399 2 C 1 S Val( 2S) 1.11266 -0.30223 3 C 1 S Ryd( 3S) 0.00069 1.31192 4 C 1 S Ryd( 4S) 0.00003 4.21520 5 C 1 px Val( 2p) 1.05938 -0.11994 6 C 1 px Ryd( 3p) 0.00175 0.63375 7 C 1 py Val( 2p) 1.13863 -0.11666 8 C 1 py Ryd( 3p) 0.00273 0.52733 9 C 1 pz Val( 2p) 1.23067 -0.11538 10 C 1 pz Ryd( 3p) 0.00133 0.81856 11 C 1 dxy Ryd( 3d) 0.00119 2.24086 12 C 1 dxz Ryd( 3d) 0.00075 1.93132 13 C 1 dyz Ryd( 3d) 0.00131 2.15502 14 C 1 dx2y2 Ryd( 3d) 0.00072 1.93800 15 C 1 dz2 Ryd( 3d) 0.00070 2.01145 16 C 2 S Cor( 1S) 1.99835 -10.16852 17 C 2 S Val( 2S) 0.96771 -0.23555 18 C 2 S Ryd( 3S) 0.00140 1.28992 19 C 2 S Ryd( 4S) 0.00012 4.11449 20 C 2 px Val( 2p) 0.80016 -0.07562 21 C 2 px Ryd( 3p) 0.00933 0.68005 22 C 2 py Val( 2p) 1.01386 -0.07820 23 C 2 py Ryd( 3p) 0.00617 0.67027 24 C 2 pz Val( 2p) 0.81446 -0.12739 25 C 2 pz Ryd( 3p) 0.00471 0.62448 26 C 2 dxy Ryd( 3d) 0.00236 2.32973 27 C 2 dxz Ryd( 3d) 0.00140 2.08505 28 C 2 dyz Ryd( 3d) 0.00074 1.97936 29 C 2 dx2y2 Ryd( 3d) 0.00158 2.13934 30 C 2 dz2 Ryd( 3d) 0.00059 2.08363 31 C 3 S Cor( 1S) 1.99870 -10.09091 32 C 3 S Val( 2S) 1.05391 -0.25989 33 C 3 S Ryd( 3S) 0.00125 0.93759 34 C 3 S Ryd( 4S) 0.00004 4.17758 35 C 3 px Val( 2p) 1.07337 -0.10577 36 C 3 px Ryd( 3p) 0.00480 0.60361 37 C 3 py Val( 2p) 1.21308 -0.09651 38 C 3 py Ryd( 3p) 0.00299 0.89768 39 C 3 pz Val( 2p) 0.93651 -0.12807 40 C 3 pz Ryd( 3p) 0.00197 0.59420 41 C 3 dxy Ryd( 3d) 0.00113 2.29458 42 C 3 dxz Ryd( 3d) 0.00054 1.98789 43 C 3 dyz Ryd( 3d) 0.00101 1.93611 44 C 3 dx2y2 Ryd( 3d) 0.00137 2.16488 45 C 3 dz2 Ryd( 3d) 0.00040 2.12226 46 C 4 S Cor( 1S) 1.99887 -10.20792 47 C 4 S Val( 2S) 1.02326 -0.29955 48 C 4 S Ryd( 3S) 0.00265 1.22224 49 C 4 S Ryd( 4S) 0.00004 4.21866 50 C 4 px Val( 2p) 0.70855 -0.08282 51 C 4 px Ryd( 3p) 0.00384 0.66022 52 C 4 py Val( 2p) 1.00245 -0.10183 53 C 4 py Ryd( 3p) 0.00308 0.64794 54 C 4 pz Val( 2p) 0.90874 -0.14409 55 C 4 pz Ryd( 3p) 0.00435 0.61196 56 C 4 dxy Ryd( 3d) 0.00180 2.20784 57 C 4 dxz Ryd( 3d) 0.00169 2.09582 58 C 4 dyz Ryd( 3d) 0.00061 1.91491 59 C 4 dx2y2 Ryd( 3d) 0.00150 2.06118 60 C 4 dz2 Ryd( 3d) 0.00042 2.00427 61 O 5 S Cor( 1S) 1.99984 -19.04223 62 O 5 S Val( 2S) 1.75173 -0.94841 63 O 5 S Ryd( 3S) 0.00137 1.62410 64 O 5 S Ryd( 4S) 0.00002 3.62213 65 O 5 px Val( 2p) 1.40043 -0.31849 66 O 5 px Ryd( 3p) 0.00138 1.07457 67 O 5 py Val( 2p) 1.95071 -0.32730 68 O 5 py Ryd( 3p) 0.00105 0.95402 69 O 5 pz Val( 2p) 1.57894 -0.33038 70 O 5 pz Ryd( 3p) 0.00099 1.00841 71 O 5 dxy Ryd( 3d) 0.00019 1.88292 72 O 5 dxz Ryd( 3d) 0.00186 2.28806 73 O 5 dyz Ryd( 3d) 0.00146 1.80857 74 O 5 dx2y2 Ryd( 3d) 0.00073 2.13539 75 O 5 dz2 Ryd( 3d) 0.00141 1.93645 76 H 6 S Val( 1S) 0.50402 0.02544 77 H 6 S Ryd( 2S) 0.00126 0.63351 78 H 7 S Val( 1S) 0.75324 0.07002 79 H 7 S Ryd( 2S) 0.00102 0.54739 80 O 8 S Cor( 1S) 1.99992 -18.96631 81 O 8 S Val( 2S) 1.84156 -0.93065 82 O 8 S Ryd( 3S) 0.00103 1.64878 83 O 8 S Ryd( 4S) 0.00003 3.56944 84 O 8 px Val( 2p) 1.48483 -0.24319 85 O 8 px Ryd( 3p) 0.00027 0.99900 86 O 8 py Val( 2p) 1.93906 -0.25325 87 O 8 py Ryd( 3p) 0.00090 1.03073 88 O 8 pz Val( 2p) 1.15896 -0.22681 89 O 8 pz Ryd( 3p) 0.00051 1.02191 90 O 8 dxy Ryd( 3d) 0.00076 1.98675 91 O 8 dxz Ryd( 3d) 0.00097 2.08839 92 O 8 dyz Ryd( 3d) 0.00009 1.88271 93 O 8 dx2y2 Ryd( 3d) 0.00102 2.19505 94 O 8 dz2 Ryd( 3d) 0.00039 1.95877 95 H 9 S Val( 1S) 0.74679 0.06298 96 H 9 S Ryd( 2S) 0.00204 0.62876 97 H 10 S Val( 1S) 0.74006 0.07006 98 H 10 S Ryd( 2S) 0.00166 0.62948 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.55164 1.99912 4.54134 0.01119 6.55164 C 2 0.37705 1.99835 3.59620 0.02840 5.62295 C 3 -0.29106 1.99870 4.27687 0.01549 6.29106 C 4 0.33816 1.99887 3.64300 0.01997 5.66184 O 5 -0.69210 1.99984 6.68181 0.01045 8.69210 H 6 0.49472 0.00000 0.50402 0.00126 0.50528 H 7 0.24574 0.00000 0.75324 0.00102 0.75426 O 8 -0.43032 1.99992 6.42442 0.00598 8.43032 H 9 0.25117 0.00000 0.74679 0.00204 0.74883 H 10 0.25828 0.00000 0.74006 0.00166 0.74172 ======================================================================= * Total * -0.00000 11.99481 31.90774 0.09745 44.00000 Natural Population -------------------------------------------------------- Core 11.99481 ( 99.9567% of 12) Valence 31.90774 ( 99.7117% of 32) Natural Minimal Basis 43.90255 ( 99.7785% of 44) Natural Rydberg Basis 0.09745 ( 0.2215% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.43)3p( 0.01) C 2 [core]2S( 0.97)2p( 2.63)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.05)2p( 3.22)3p( 0.01) C 4 [core]2S( 1.02)2p( 2.62)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.75)2p( 4.93)3d( 0.01) H 6 1S( 0.50) H 7 1S( 0.75) O 8 [core]2S( 1.84)2p( 4.58) H 9 1S( 0.75) H 10 1S( 0.74) 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 41.82012 2.17988 6 10 0 6 2 2 0.57 2(2) 1.90 41.82012 2.17988 6 10 0 6 2 2 0.57 3(1) 1.80 42.43851 1.56149 6 11 0 5 1 2 0.52 4(2) 1.80 42.43851 1.56149 6 11 0 5 1 2 0.52 5(1) 1.70 43.19189 0.80811 6 12 0 4 0 2 0.31 6(2) 1.70 43.19189 0.80811 6 12 0 4 0 2 0.31 7(1) 1.60 43.19189 0.80811 6 12 0 4 0 2 0.31 8(2) 1.60 43.19189 0.80811 6 12 0 4 0 2 0.31 9(1) 1.50 43.19189 0.80811 6 12 0 4 0 2 0.31 10(2) 1.50 43.19189 0.80811 6 12 0 4 0 2 0.31 11(1) 1.70 43.19189 0.80811 6 12 0 4 0 2 0.31 ----------------------------------------------------------------------------- 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 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 11.99482 ( 99.957% of 12) Valence Lewis 31.19707 ( 97.491% of 32) ================== ============================ Total Lewis 43.19189 ( 98.163% of 44) ----------------------------------------------------- Valence non-Lewis 0.74947 ( 1.703% of 44) Rydberg non-Lewis 0.05864 ( 0.133% of 44) ================== ============================ Total non-Lewis 0.80811 ( 1.837% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95710) BD ( 1) C 1 - C 2 ( 51.19%) 0.7155* C 1 s( 23.88%)p 3.19( 76.05%)d 0.00( 0.07%) -0.0002 0.4886 0.0005 -0.0002 -0.6470 -0.0152 -0.5255 0.0167 -0.2551 -0.0095 0.0216 0.0082 0.0083 -0.0049 -0.0101 ( 48.81%) 0.6986* C 2 s( 30.54%)p 2.27( 69.38%)d 0.00( 0.08%) 0.0001 0.5525 0.0102 -0.0000 0.3589 -0.0205 0.7452 0.0178 0.0943 -0.0071 0.0248 0.0116 0.0059 -0.0013 -0.0074 2. (1.96940) BD ( 1) C 1 - C 4 ( 50.82%) 0.7129* C 1 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) -0.0001 0.4848 -0.0043 -0.0008 0.6588 0.0178 -0.4991 0.0114 0.2837 0.0102 -0.0210 0.0094 -0.0099 -0.0014 -0.0099 ( 49.18%) 0.7013* C 4 s( 34.14%)p 1.93( 65.78%)d 0.00( 0.08%) 0.0001 0.5843 0.0038 0.0002 -0.3493 0.0135 0.7194 0.0232 -0.1324 0.0082 -0.0209 0.0135 -0.0093 -0.0075 -0.0064 3. (1.98272) BD ( 1) C 1 - H 9 ( 62.94%) 0.7934* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) -0.0001 0.5119 0.0013 0.0002 0.2669 -0.0080 0.4708 0.0172 -0.6662 0.0171 0.0054 -0.0116 -0.0148 -0.0019 0.0136 ( 37.06%) 0.6088* H 9 s(100.00%) 1.0000 0.0046 4. (1.98154) BD ( 1) C 1 - H 10 ( 63.25%) 0.7953* C 1 s( 26.32%)p 2.80( 73.62%)d 0.00( 0.06%) -0.0002 0.5130 0.0004 0.0002 -0.2724 0.0043 0.5021 0.0146 0.6398 -0.0191 -0.0056 -0.0114 0.0155 -0.0035 0.0121 ( 36.75%) 0.6062* H 10 s(100.00%) 1.0000 0.0040 5. (1.98608) BD ( 1) C 2 - C 3 ( 48.57%) 0.6969* C 2 s( 38.40%)p 1.60( 61.52%)d 0.00( 0.08%) 0.0001 0.6196 -0.0077 0.0033 0.3947 -0.0095 -0.6644 -0.0386 0.1280 -0.0039 -0.0233 0.0098 -0.0086 -0.0052 -0.0074 ( 51.43%) 0.7172* C 3 s( 36.12%)p 1.77( 63.81%)d 0.00( 0.07%) -0.0002 0.6010 -0.0097 0.0027 -0.6003 -0.0427 0.4534 -0.0236 -0.2633 -0.0200 -0.0202 0.0107 -0.0088 -0.0007 -0.0086 6. (1.98446) BD ( 1) C 2 - O 8 ( 38.28%) 0.6187* C 2 s( 26.26%)p 2.80( 73.63%)d 0.00( 0.11%) -0.0001 0.5122 -0.0133 -0.0043 -0.8432 -0.0375 0.0062 0.0054 0.1543 0.0053 0.0011 -0.0229 -0.0015 0.0235 -0.0041 ( 61.72%) 0.7857* O 8 s( 20.65%)p 3.84( 79.23%)d 0.01( 0.12%) 0.0000 0.4539 -0.0224 0.0019 0.8190 -0.0042 -0.0086 0.0006 -0.3485 -0.0029 -0.0001 -0.0205 0.0001 0.0263 -0.0074 7. (1.86326) BD ( 2) C 2 - O 8 ( 38.01%) 0.6166* C 2 s( 4.71%)p20.20( 95.23%)d 0.01( 0.05%) 0.0005 -0.2166 -0.0146 0.0012 0.0477 -0.0242 0.0139 0.0027 0.9721 -0.0649 0.0027 -0.0133 -0.0077 0.0021 0.0166 ( 61.99%) 0.7873* O 8 s( 1.18%)p83.84( 98.75%)d 0.06( 0.07%) 0.0002 0.1085 0.0012 0.0012 0.3364 0.0053 -0.0642 0.0003 0.9328 0.0079 -0.0022 0.0212 0.0001 0.0075 -0.0134 8. (1.96642) BD ( 1) C 3 - C 4 ( 51.36%) 0.7167* C 3 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) -0.0006 0.5346 0.0032 -0.0012 0.7251 0.0207 0.3756 -0.0374 0.2116 0.0152 0.0194 0.0079 0.0055 -0.0008 -0.0092 ( 48.64%) 0.6974* C 4 s( 30.31%)p 2.30( 69.62%)d 0.00( 0.07%) 0.0002 0.5505 0.0052 0.0011 -0.4267 0.0173 -0.6894 -0.0251 -0.1943 0.0123 0.0200 0.0139 0.0108 -0.0031 -0.0047 9. (1.72863) BD ( 2) C 3 - C 4 ( 49.57%) 0.7041* C 3 s( 0.20%)p99.99( 99.69%)d 0.53( 0.11%) -0.0013 0.0447 0.0060 -0.0012 -0.3312 -0.0063 0.0464 -0.0080 0.9404 -0.0237 -0.0120 0.0061 0.0299 0.0019 -0.0002 ( 50.43%) 0.7101* C 4 s( 6.31%)p14.84( 93.62%)d 0.01( 0.07%) 0.0015 0.2503 0.0214 0.0013 -0.0435 -0.0082 -0.0461 0.0016 0.9648 -0.0353 0.0066 -0.0153 -0.0127 0.0080 -0.0142 10. (1.99250) BD ( 1) C 3 - H 7 ( 62.98%) 0.7936* C 3 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) 0.0002 -0.5912 -0.0023 0.0017 0.0198 -0.0044 0.8059 -0.0086 -0.0049 -0.0021 -0.0027 0.0004 0.0006 0.0183 0.0091 ( 37.02%) 0.6084* H 7 s(100.00%) -1.0000 -0.0040 11. (1.98708) BD ( 1) C 4 - O 5 ( 34.53%) 0.5876* C 4 s( 29.26%)p 2.41( 70.60%)d 0.00( 0.14%) 0.0003 -0.5397 0.0355 0.0028 -0.8309 -0.0331 0.0538 0.0053 0.1055 0.0230 0.0042 0.0225 -0.0034 -0.0288 0.0079 ( 65.47%) 0.8092* O 5 s( 19.73%)p 4.06( 80.15%)d 0.01( 0.11%) -0.0000 -0.4441 0.0104 -0.0017 0.7504 -0.0015 -0.0233 0.0011 -0.4877 0.0065 0.0038 0.0257 -0.0039 -0.0172 -0.0113 12. (1.97896) BD ( 1) O 5 - H 6 ( 74.90%) 0.8654* O 5 s( 13.40%)p 6.45( 86.48%)d 0.01( 0.12%) -0.0001 0.3657 -0.0164 0.0007 0.6484 0.0264 0.0887 -0.0005 0.6602 -0.0081 0.0044 0.0230 0.0073 0.0094 0.0215 ( 25.10%) 0.5010* H 6 s(100.00%) 1.0000 -0.0026 13. (1.99912) CR ( 1) C 1 s(100.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 14. (1.99837) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 15. (1.99871) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0013 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 16. (1.99885) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 -0.0000 -0.0000 0.0004 0.0000 0.0001 -0.0000 -0.0014 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 17. (1.99984) CR ( 1) O 5 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 19. (1.96741) LP ( 1) O 5 s( 18.78%)p 4.32( 81.15%)d 0.00( 0.06%) -0.0000 0.4333 0.0053 -0.0007 0.0912 0.0008 -0.8707 0.0049 -0.2124 0.0006 0.0025 0.0038 -0.0236 0.0073 -0.0026 20. (1.91955) LP ( 2) O 5 s( 48.08%)p 1.08( 51.88%)d 0.00( 0.04%) -0.0000 0.6934 0.0078 -0.0007 0.0814 0.0024 0.4824 -0.0036 -0.5286 0.0018 -0.0009 0.0059 0.0115 0.0047 -0.0160 21. (1.98858) LP ( 1) O 8 s( 78.18%)p 0.28( 21.81%)d 0.00( 0.00%) -0.0002 0.8842 0.0065 -0.0009 -0.4626 -0.0018 -0.0066 -0.0002 0.0636 0.0006 -0.0002 0.0012 -0.0004 -0.0027 0.0061 22. (1.94337) LP ( 2) O 8 s( 0.03%)p99.99( 99.93%)d 1.41( 0.04%) -0.0000 0.0168 -0.0008 0.0000 0.0256 -0.0001 0.9977 -0.0032 0.0575 -0.0002 0.0187 0.0012 -0.0066 0.0012 -0.0010 23. (0.00270) RY*( 1) C 1 s( 19.35%)p 3.00( 58.11%)d 1.16( 22.53%) -0.0000 -0.0198 0.4389 -0.0231 0.0027 -0.0483 0.0007 0.7607 0.0062 -0.0071 0.0528 0.2479 -0.0878 0.3800 0.0949 24. (0.00132) RY*( 2) C 1 s( 0.10%)p99.99( 71.61%)d99.99( 28.29%) 0.0000 -0.0004 0.0312 -0.0075 -0.0061 0.8326 0.0023 0.0585 -0.0269 -0.1365 -0.1585 0.0334 0.4998 0.0747 -0.0352 25. (0.00061) RY*( 3) C 1 s( 0.07%)p99.99( 31.98%)d99.99( 67.96%) -0.0000 -0.0039 -0.0163 0.0195 0.0189 -0.5329 -0.0039 0.1262 -0.0105 -0.1394 -0.3558 -0.1499 0.7209 0.0351 -0.0982 26. (0.00041) RY*( 4) C 1 s( 24.27%)p 0.12( 2.88%)d 3.00( 72.85%) -0.0000 -0.0016 0.4927 0.0017 0.0036 -0.0311 0.0001 -0.0553 0.0017 0.1573 0.0096 0.3460 0.1757 -0.7121 0.2659 27. (0.00028) RY*( 5) C 1 s( 0.98%)p89.35( 87.73%)d11.49( 11.28%) 0.0000 0.0051 0.0811 0.0567 -0.0173 0.0260 0.0011 -0.0972 0.0142 0.9310 0.0375 -0.0889 0.1944 0.2433 -0.0809 28. (0.00016) RY*( 6) C 1 s( 15.75%)p 2.63( 41.38%)d 2.72( 42.87%) 0.0000 0.0222 0.3714 0.1381 0.0087 -0.1065 0.0058 -0.5978 -0.0034 -0.2119 0.0861 0.4039 0.0970 0.4973 0.0383 29. (0.00008) RY*( 7) C 1 s( 47.62%)p 0.04( 1.94%)d 1.06( 50.44%) 30. (0.00004) RY*( 8) C 1 s( 1.33%)p 1.28( 1.70%)d72.76( 96.96%) 31. (0.00001) RY*( 9) C 1 s( 85.15%)p 0.03( 2.36%)d 0.15( 12.49%) 32. (0.00001) RY*(10) C 1 s( 5.46%)p 0.09( 0.47%)d17.24( 94.07%) 33. (0.00858) RY*( 1) C 2 s( 2.45%)p38.85( 95.33%)d 0.90( 2.22%) -0.0000 0.0258 0.1506 -0.0344 -0.0277 0.9298 0.0208 -0.2937 0.0337 -0.0141 -0.0650 0.1275 -0.0332 -0.0239 0.0039 34. (0.00581) RY*( 2) C 2 s( 0.36%)p99.99( 81.27%)d51.19( 18.37%) -0.0000 -0.0181 -0.0401 0.0407 -0.0083 -0.2829 0.0432 -0.8452 0.0001 0.1281 -0.3611 -0.0097 0.1090 -0.1934 0.0627 35. (0.00396) RY*( 3) C 2 s( 0.42%)p99.99( 61.82%)d89.30( 37.76%) -0.0000 -0.0054 0.0604 0.0233 -0.0086 -0.0325 -0.0071 0.1034 0.0543 0.7768 0.1775 0.4823 -0.1264 -0.2811 0.1359 36. (0.00197) RY*( 4) C 2 s( 33.16%)p 0.38( 12.54%)d 1.64( 54.31%) 0.0000 0.0082 0.5754 0.0213 -0.0213 -0.0992 -0.0117 0.0032 -0.0163 -0.3386 0.1897 -0.0702 -0.2264 -0.6686 0.0622 37. (0.00095) RY*( 5) C 2 s( 21.23%)p 0.77( 16.34%)d 2.94( 62.43%) -0.0000 0.0048 0.4561 0.0650 0.0033 0.0222 0.0017 0.3514 0.0234 0.1971 -0.6886 -0.1167 0.3689 -0.0140 0.0162 38. (0.00034) RY*( 6) C 2 s( 3.43%)p 4.06( 13.92%)d24.11( 82.65%) -0.0000 0.0010 0.0915 0.1610 0.0145 0.0961 -0.0140 -0.1043 0.0220 0.3438 0.4737 -0.6180 0.4567 -0.0687 -0.0826 39. (0.00015) RY*( 7) C 2 s( 39.87%)p 0.08( 3.21%)d 1.43( 56.93%) 0.0000 0.0046 -0.1216 0.6195 0.0099 0.0793 0.0154 0.0526 -0.0031 0.1506 -0.1954 -0.3830 -0.5876 0.0287 0.1958 40. (0.00009) RY*( 8) C 2 s( 41.12%)p 0.18( 7.60%)d 1.25( 51.28%) 41. (0.00001) RY*( 9) C 2 s( 56.03%)p 0.12( 6.93%)d 0.66( 37.04%) 42. (0.00001) RY*(10) C 2 s( 2.02%)p 0.64( 1.29%)d47.85( 96.69%) 43. (0.00303) RY*( 1) C 3 s( 19.17%)p 2.64( 50.71%)d 1.57( 30.12%) -0.0000 -0.0132 0.4376 0.0096 0.0217 -0.5675 -0.0296 -0.4255 -0.0054 -0.0500 -0.0645 0.2318 0.0139 0.4629 0.1698 44. (0.00230) RY*( 2) C 3 s( 15.40%)p 5.15( 79.26%)d 0.35( 5.34%) -0.0000 -0.0004 0.3921 -0.0165 -0.0307 0.7758 -0.0022 -0.3664 -0.0160 -0.2352 -0.0313 0.1627 -0.0835 0.1028 0.0916 45. (0.00086) RY*( 3) C 3 s( 0.53%)p99.99( 78.50%)d39.93( 20.97%) 0.0000 -0.0047 0.0520 0.0503 0.0353 -0.2094 0.0015 0.1993 -0.0034 -0.8368 0.0650 0.2202 -0.1551 -0.3500 0.1024 46. (0.00053) RY*( 4) C 3 s( 30.71%)p 0.57( 17.42%)d 1.69( 51.86%) -0.0000 -0.0046 0.5523 0.0454 -0.0090 -0.0898 0.0132 0.0510 0.0009 0.4041 -0.0673 0.1735 0.0450 -0.6836 0.1213 47. (0.00017) RY*( 5) C 3 s( 28.20%)p 0.43( 12.19%)d 2.11( 59.61%) 0.0000 0.0199 0.4178 0.3271 0.0114 -0.0002 0.0132 0.3338 0.0076 -0.1007 -0.2807 -0.6627 -0.2110 0.1780 0.0436 48. (0.00013) RY*( 6) C 3 s( 1.44%)p27.43( 39.49%)d41.03( 59.07%) 0.0000 0.0246 -0.0261 0.1145 0.0055 0.1405 0.0121 0.5985 0.0003 0.1295 -0.2242 0.5036 0.0874 0.3196 0.4208 49. (0.00006) RY*( 7) C 3 s( 9.36%)p 1.17( 10.98%)d 8.51( 79.66%) 50. (0.00003) RY*( 8) C 3 s( 3.88%)p 1.14( 4.43%)d23.66( 91.70%) 51. (0.00002) RY*( 9) C 3 s( 1.85%)p 1.00( 1.85%)d51.94( 96.30%) 52. (0.00001) RY*(10) C 3 s( 89.60%)p 0.06( 5.31%)d 0.06( 5.10%) 53. (0.00394) RY*( 1) C 4 s( 13.74%)p 5.96( 81.94%)d 0.31( 4.31%) -0.0000 0.0317 0.3667 -0.0446 0.0371 -0.6559 -0.0180 0.3570 -0.0002 0.5099 -0.1517 -0.0272 0.1135 -0.0805 0.0000 54. (0.00291) RY*( 2) C 4 s( 17.33%)p 3.11( 53.95%)d 1.66( 28.72%) -0.0000 0.0072 0.4153 -0.0285 0.0264 0.0713 0.0317 -0.6495 0.0021 0.3330 0.4100 -0.1499 -0.0960 -0.2937 0.0342 55. (0.00212) RY*( 3) C 4 s( 29.86%)p 1.08( 32.29%)d 1.27( 37.86%) 0.0000 0.0012 0.5463 0.0122 0.0234 0.2549 -0.0163 0.2974 -0.0155 -0.4104 -0.1528 0.1309 0.0355 -0.5672 0.1227 56. (0.00172) RY*( 4) C 4 s( 2.03%)p39.10( 79.50%)d 9.08( 18.47%) 0.0000 0.0160 0.1323 0.0507 -0.0016 -0.6239 0.0104 -0.1619 -0.0370 -0.6149 0.3085 0.0823 -0.1971 0.1613 0.1338 57. (0.00105) RY*( 5) C 4 s( 1.89%)p 6.21( 11.74%)d45.69( 86.37%) 0.0000 -0.0039 0.1323 0.0371 -0.0276 0.1168 -0.0051 0.3073 -0.0239 -0.0895 0.1591 -0.8806 -0.1750 0.1648 0.0723 58. (0.00065) RY*( 6) C 4 s( 0.18%)p99.99( 29.16%)d99.99( 70.66%) 0.0000 0.0030 0.0203 0.0368 -0.0146 -0.1636 -0.0021 -0.4868 -0.0050 -0.1663 -0.7385 -0.3407 0.1905 -0.0375 0.0862 59. (0.00014) RY*( 7) C 4 s( 17.71%)p 0.20( 3.48%)d 4.45( 78.82%) 0.0000 -0.0068 0.3315 -0.2592 0.0050 0.1561 -0.0159 -0.0339 -0.0078 0.0944 -0.3253 0.1935 -0.7014 0.3907 0.0177 60. (0.00009) RY*( 8) C 4 s( 16.70%)p 0.25( 4.18%)d 4.74( 79.11%) 61. (0.00003) RY*( 9) C 4 s( 24.34%)p 0.05( 1.28%)d 3.06( 74.38%) 62. (0.00000) RY*(10) C 4 s( 76.20%)p 0.04( 2.86%)d 0.27( 20.94%) 63. (0.00187) RY*( 1) O 5 s( 31.57%)p 1.79( 56.46%)d 0.38( 11.97%) 0.0000 0.0032 0.5597 0.0490 0.0032 0.3631 0.0002 -0.1787 0.0087 0.6330 -0.0395 -0.2612 -0.0147 -0.1579 0.1576 64. (0.00106) RY*( 2) O 5 s( 1.12%)p77.02( 86.38%)d11.15( 12.50%) 0.0000 0.0021 0.1056 0.0078 0.0020 0.0641 0.0032 0.9252 0.0012 0.0599 -0.3328 -0.0580 0.0659 -0.0712 0.0384 65. (0.00022) RY*( 3) O 5 s( 38.15%)p 1.15( 43.77%)d 0.47( 18.08%) 0.0000 0.0021 0.6145 0.0620 0.0196 -0.2328 0.0021 -0.0724 0.0076 -0.6147 -0.0918 -0.4041 -0.0018 0.0518 0.0798 66. (0.00005) RY*( 4) O 5 s( 4.95%)p14.22( 70.42%)d 4.97( 24.63%) 67. (0.00002) RY*( 5) O 5 s( 33.66%)p 0.64( 21.49%)d 1.33( 44.85%) 68. (0.00001) RY*( 6) O 5 s( 6.44%)p 1.46( 9.37%)d13.07( 84.19%) 69. (0.00000) RY*( 7) O 5 s( 80.40%)p 0.07( 5.81%)d 0.17( 13.78%) 70. (0.00000) RY*( 8) O 5 s( 0.58%)p 2.94( 1.72%)d99.99( 97.70%) 71. (0.00001) RY*( 9) O 5 s( 0.57%)p 5.39( 3.07%)d99.99( 96.36%) 72. (0.00000) RY*(10) O 5 s( 2.56%)p 0.72( 1.83%)d37.35( 95.61%) 73. (0.00126) RY*( 1) H 6 s(100.00%) 0.0026 1.0000 74. (0.00103) RY*( 1) H 7 s(100.00%) -0.0040 1.0000 75. (0.00105) RY*( 1) O 8 s( 19.99%)p 3.87( 77.42%)d 0.13( 2.60%) -0.0000 0.0006 0.4401 0.0783 0.0097 -0.3670 -0.0004 -0.6606 0.0054 -0.4505 -0.0794 -0.1099 0.0483 -0.0345 0.0639 76. (0.00086) RY*( 2) O 8 s( 13.37%)p 5.70( 76.16%)d 0.78( 10.46%) -0.0000 0.0006 0.3588 0.0706 0.0086 -0.3067 -0.0032 0.7005 0.0062 -0.4203 0.2799 -0.1134 -0.0235 -0.0686 0.0902 77. (0.00019) RY*( 3) O 8 s( 43.25%)p 1.06( 45.95%)d 0.25( 10.80%) 0.0000 -0.0003 0.6540 0.0692 0.0069 0.0143 -0.0017 -0.0090 -0.0047 0.6776 0.1391 -0.2547 0.0105 0.1531 -0.0136 78. (0.00000) RY*( 4) O 8 s( 99.57%)p 0.00( 0.28%)d 0.00( 0.15%) 79. (0.00001) RY*( 5) O 8 s( 12.17%)p 7.16( 87.11%)d 0.06( 0.73%) 80. (0.00001) RY*( 6) O 8 s( 3.33%)p 2.12( 7.07%)d26.92( 89.60%) 81. (0.00001) RY*( 7) O 8 s( 7.84%)p 0.20( 1.59%)d11.55( 90.57%) 82. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 0.45%)d99.99( 99.54%) 83. (0.00001) RY*( 9) O 8 s( 0.36%)p 7.31( 2.60%)d99.99( 97.04%) 84. (0.00000) RY*(10) O 8 s( 0.08%)p20.05( 1.64%)d99.99( 98.27%) 85. (0.00205) RY*( 1) H 9 s(100.00%) -0.0046 1.0000 86. (0.00167) RY*( 1) H 10 s(100.00%) -0.0040 1.0000 87. (0.03290) BD*( 1) C 1 - C 2 ( 48.81%) 0.6986* C 1 s( 23.88%)p 3.19( 76.05%)d 0.00( 0.07%) 0.0002 -0.4886 -0.0005 0.0002 0.6470 0.0152 0.5255 -0.0167 0.2551 0.0095 -0.0216 -0.0082 -0.0083 0.0049 0.0101 ( 51.19%) -0.7155* C 2 s( 30.54%)p 2.27( 69.38%)d 0.00( 0.08%) -0.0001 -0.5525 -0.0102 0.0000 -0.3589 0.0205 -0.7452 -0.0178 -0.0943 0.0071 -0.0248 -0.0116 -0.0059 0.0013 0.0074 88. (0.02611) BD*( 1) C 1 - C 4 ( 49.18%) 0.7013* C 1 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) 0.0001 -0.4848 0.0043 0.0008 -0.6588 -0.0178 0.4991 -0.0114 -0.2837 -0.0102 0.0210 -0.0094 0.0099 0.0014 0.0099 ( 50.82%) -0.7129* C 4 s( 34.14%)p 1.93( 65.78%)d 0.00( 0.08%) -0.0001 -0.5843 -0.0038 -0.0002 0.3493 -0.0135 -0.7194 -0.0232 0.1324 -0.0082 0.0209 -0.0135 0.0093 0.0075 0.0064 89. (0.01909) BD*( 1) C 1 - H 9 ( 37.06%) 0.6088* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) 0.0001 -0.5119 -0.0013 -0.0002 -0.2669 0.0080 -0.4708 -0.0172 0.6662 -0.0171 -0.0054 0.0116 0.0148 0.0019 -0.0136 ( 62.94%) -0.7934* H 9 s(100.00%) -1.0000 -0.0046 90. (0.01885) BD*( 1) C 1 - H 10 ( 36.75%) 0.6062* C 1 s( 26.32%)p 2.80( 73.62%)d 0.00( 0.06%) 0.0002 -0.5130 -0.0004 -0.0002 0.2724 -0.0043 -0.5021 -0.0146 -0.6398 0.0191 0.0056 0.0114 -0.0155 0.0035 -0.0121 ( 63.25%) -0.7953* H 10 s(100.00%) -1.0000 -0.0040 91. (0.01705) BD*( 1) C 2 - C 3 ( 51.43%) 0.7172* C 2 s( 38.40%)p 1.60( 61.52%)d 0.00( 0.08%) 0.0001 0.6196 -0.0077 0.0033 0.3947 -0.0095 -0.6644 -0.0386 0.1280 -0.0039 -0.0233 0.0098 -0.0086 -0.0052 -0.0074 ( 48.57%) -0.6969* C 3 s( 36.12%)p 1.77( 63.81%)d 0.00( 0.07%) -0.0002 0.6010 -0.0097 0.0027 -0.6003 -0.0427 0.4534 -0.0236 -0.2633 -0.0200 -0.0202 0.0107 -0.0088 -0.0007 -0.0086 92. (0.05869) BD*( 1) C 2 - O 8 ( 61.72%) 0.7857* C 2 s( 26.26%)p 2.80( 73.63%)d 0.00( 0.11%) -0.0001 0.5122 -0.0133 -0.0043 -0.8432 -0.0375 0.0062 0.0054 0.1543 0.0053 0.0011 -0.0229 -0.0015 0.0235 -0.0041 ( 38.28%) -0.6187* O 8 s( 20.65%)p 3.84( 79.23%)d 0.01( 0.12%) 0.0000 0.4539 -0.0224 0.0019 0.8190 -0.0042 -0.0086 0.0006 -0.3485 -0.0029 -0.0001 -0.0205 0.0001 0.0263 -0.0074 93. (0.24719) BD*( 2) C 2 - O 8 ( 61.99%) 0.7873* C 2 s( 4.71%)p20.20( 95.23%)d 0.01( 0.05%) 0.0005 -0.2166 -0.0146 0.0012 0.0477 -0.0242 0.0139 0.0027 0.9721 -0.0649 0.0027 -0.0133 -0.0077 0.0021 0.0166 ( 38.01%) -0.6166* O 8 s( 1.18%)p83.84( 98.75%)d 0.06( 0.07%) 0.0002 0.1085 0.0012 0.0012 0.3364 0.0053 -0.0642 0.0003 0.9328 0.0079 -0.0022 0.0212 0.0001 0.0075 -0.0134 94. (0.02474) BD*( 1) C 3 - C 4 ( 48.64%) 0.6974* C 3 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) 0.0006 -0.5346 -0.0032 0.0012 -0.7251 -0.0207 -0.3756 0.0374 -0.2116 -0.0152 -0.0194 -0.0079 -0.0055 0.0008 0.0092 ( 51.36%) -0.7167* C 4 s( 30.31%)p 2.30( 69.62%)d 0.00( 0.07%) -0.0002 -0.5505 -0.0052 -0.0011 0.4267 -0.0173 0.6894 0.0251 0.1943 -0.0123 -0.0200 -0.0139 -0.0108 0.0031 0.0047 95. (0.22273) BD*( 2) C 3 - C 4 ( 50.43%) 0.7101* C 3 s( 0.20%)p99.99( 99.69%)d 0.53( 0.11%) -0.0013 0.0447 0.0060 -0.0012 -0.3312 -0.0063 0.0464 -0.0080 0.9404 -0.0237 -0.0120 0.0061 0.0299 0.0019 -0.0002 ( 49.57%) -0.7041* C 4 s( 6.31%)p14.84( 93.62%)d 0.01( 0.07%) 0.0015 0.2503 0.0214 0.0013 -0.0435 -0.0082 -0.0461 0.0016 0.9648 -0.0353 0.0066 -0.0153 -0.0127 0.0080 -0.0142 96. (0.02492) BD*( 1) C 3 - H 7 ( 37.02%) 0.6084* C 3 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0002 0.5912 0.0023 -0.0017 -0.0198 0.0044 -0.8059 0.0086 0.0049 0.0021 0.0027 -0.0004 -0.0006 -0.0183 -0.0091 ( 62.98%) -0.7936* H 7 s(100.00%) 1.0000 0.0040 97. (0.04751) BD*( 1) C 4 - O 5 ( 65.47%) 0.8092* C 4 s( 29.26%)p 2.41( 70.60%)d 0.00( 0.14%) 0.0003 -0.5397 0.0355 0.0028 -0.8309 -0.0331 0.0538 0.0053 0.1055 0.0230 0.0042 0.0225 -0.0034 -0.0288 0.0079 ( 34.53%) -0.5876* O 5 s( 19.73%)p 4.06( 80.15%)d 0.01( 0.11%) -0.0000 -0.4441 0.0104 -0.0017 0.7504 -0.0015 -0.0233 0.0011 -0.4877 0.0065 0.0038 0.0257 -0.0039 -0.0172 -0.0113 98. (0.00968) BD*( 1) O 5 - H 6 ( 25.10%) 0.5010* O 5 s( 13.40%)p 6.45( 86.48%)d 0.01( 0.12%) 0.0001 -0.3657 0.0164 -0.0007 -0.6484 -0.0264 -0.0887 0.0005 -0.6602 0.0081 -0.0044 -0.0230 -0.0073 -0.0094 -0.0215 ( 74.90%) -0.8654* H 6 s(100.00%) -1.0000 0.0026 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 2 103.6 229.8 107.6 217.5 12.4 84.0 66.1 17.8 2. BD ( 1) C 1 - C 4 73.8 311.5 70.6 324.2 12.5 98.7 114.3 18.4 3. BD ( 1) C 1 - H 9 143.0 59.4 139.6 62.1 3.8 -- -- -- 4. BD ( 1) C 1 - H 10 39.7 119.8 43.2 117.4 3.8 -- -- -- 5. BD ( 1) C 2 - C 3 73.8 312.2 81.2 298.7 15.1 110.1 146.2 13.9 6. BD ( 1) C 2 - O 8 70.4 179.7 79.7 179.2 9.3 113.3 359.4 3.8 7. BD ( 2) C 2 - O 8 70.4 179.7 178.2 215.2 108.1 20.3 349.4 89.6 8. BD ( 1) C 3 - C 4 74.2 42.4 74.5 24.4 17.4 102.5 240.2 17.5 9. BD ( 2) C 3 - C 4 74.2 42.4 20.3 173.5 87.9 4.2 220.7 101.6 11. BD ( 1) C 4 - O 5 113.5 356.4 98.4 356.1 15.1 57.3 178.3 9.4 12. BD ( 1) O 5 - H 6 44.0 9.2 46.2 7.5 2.6 -- -- -- 19. LP ( 1) O 5 -- -- 103.7 276.1 -- -- -- -- 20. LP ( 2) O 5 -- -- 137.3 80.1 -- -- -- -- 22. LP ( 2) O 8 -- -- 86.7 88.5 -- -- -- -- 93. BD*( 2) C 2 - O 8 70.4 179.7 178.2 215.2 108.1 20.3 349.4 89.6 95. BD*( 2) C 3 - C 4 74.2 42.4 20.3 173.5 87.9 4.2 220.7 101.6 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 / 43. RY*( 1) C 3 0.77 1.90 0.035 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 2 - C 3 0.76 1.18 0.027 1. BD ( 1) C 1 - C 2 / 93. BD*( 2) C 2 - O 8 2.00 0.50 0.030 1. BD ( 1) C 1 - C 2 / 95. BD*( 2) C 3 - C 4 0.98 0.54 0.022 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 7 8.53 1.03 0.084 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 4 - O 5 5.02 0.75 0.055 2. BD ( 1) C 1 - C 4 / 92. BD*( 1) C 2 - O 8 4.21 0.82 0.053 2. BD ( 1) C 1 - C 4 / 93. BD*( 2) C 2 - O 8 1.95 0.51 0.030 2. BD ( 1) C 1 - C 4 / 95. BD*( 2) C 3 - C 4 1.04 0.55 0.023 2. BD ( 1) C 1 - C 4 / 96. BD*( 1) C 3 - H 7 5.23 1.04 0.066 2. BD ( 1) C 1 - C 4 / 98. BD*( 1) O 5 - H 6 0.52 0.87 0.019 3. BD ( 1) C 1 - H 9 / 53. RY*( 1) C 4 0.91 1.35 0.031 3. BD ( 1) C 1 - H 9 / 92. BD*( 1) C 2 - O 8 1.03 0.73 0.025 3. BD ( 1) C 1 - H 9 / 93. BD*( 2) C 2 - O 8 1.66 0.43 0.025 3. BD ( 1) C 1 - H 9 / 95. BD*( 2) C 3 - C 4 2.51 0.47 0.032 4. BD ( 1) C 1 - H 10 / 34. RY*( 2) C 2 0.55 1.46 0.025 4. BD ( 1) C 1 - H 10 / 56. RY*( 4) C 4 0.62 1.37 0.026 4. BD ( 1) C 1 - H 10 / 93. BD*( 2) C 2 - O 8 3.06 0.42 0.034 4. BD ( 1) C 1 - H 10 / 95. BD*( 2) C 3 - C 4 1.35 0.46 0.024 4. BD ( 1) C 1 - H 10 / 97. BD*( 1) C 4 - O 5 1.38 0.67 0.027 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 0.50 1.90 0.028 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 1 - C 2 0.64 1.08 0.024 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 1 - H 9 0.90 1.17 0.029 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 1 - H 10 1.02 1.17 0.031 5. BD ( 1) C 2 - C 3 / 93. BD*( 2) C 2 - O 8 1.17 0.66 0.026 5. BD ( 1) C 2 - C 3 / 95. BD*( 2) C 3 - C 4 0.54 0.70 0.018 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 3 - H 7 2.08 1.19 0.045 5. BD ( 1) C 2 - C 3 / 97. BD*( 1) C 4 - O 5 3.50 0.90 0.051 6. BD ( 1) C 2 - O 8 / 33. RY*( 1) C 2 0.66 1.41 0.027 6. BD ( 1) C 2 - O 8 / 45. RY*( 3) C 3 0.62 1.61 0.028 6. BD ( 1) C 2 - O 8 / 93. BD*( 2) C 2 - O 8 3.69 0.61 0.045 6. BD ( 1) C 2 - O 8 / 94. BD*( 1) C 3 - C 4 0.96 1.06 0.028 6. BD ( 1) C 2 - O 8 / 95. BD*( 2) C 3 - C 4 0.71 0.66 0.020 7. BD ( 2) C 2 - O 8 / 44. RY*( 2) C 3 0.70 1.09 0.026 7. BD ( 2) C 2 - O 8 / 89. BD*( 1) C 1 - H 9 1.75 0.73 0.033 7. BD ( 2) C 2 - O 8 / 90. BD*( 1) C 1 - H 10 0.77 0.73 0.022 7. BD ( 2) C 2 - O 8 / 92. BD*( 1) C 2 - O 8 4.53 0.53 0.044 7. BD ( 2) C 2 - O 8 / 95. BD*( 2) C 3 - C 4 18.55 0.26 0.063 8. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 0.81 1.55 0.032 8. BD ( 1) C 3 - C 4 / 89. BD*( 1) C 1 - H 9 1.11 1.02 0.030 8. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 1 - H 10 1.36 1.02 0.033 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 2 - O 8 7.15 0.82 0.069 8. BD ( 1) C 3 - C 4 / 93. BD*( 2) C 2 - O 8 2.55 0.51 0.034 8. BD ( 1) C 3 - C 4 / 95. BD*( 2) C 3 - C 4 0.68 0.55 0.018 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 3 - H 7 0.64 1.04 0.023 8. BD ( 1) C 3 - C 4 / 98. BD*( 1) O 5 - H 6 0.98 0.87 0.026 9. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.34 1.45 0.042 9. BD ( 2) C 3 - C 4 / 63. RY*( 1) O 5 1.07 1.57 0.039 9. BD ( 2) C 3 - C 4 / 88. BD*( 1) C 1 - C 4 1.27 0.59 0.026 9. BD ( 2) C 3 - C 4 / 89. BD*( 1) C 1 - H 9 2.67 0.68 0.041 9. BD ( 2) C 3 - C 4 / 90. BD*( 1) C 1 - H 10 2.33 0.69 0.038 9. BD ( 2) C 3 - C 4 / 92. BD*( 1) C 2 - O 8 5.89 0.48 0.050 9. BD ( 2) C 3 - C 4 / 93. BD*( 2) C 2 - O 8 39.46 0.17 0.075 9. BD ( 2) C 3 - C 4 / 94. BD*( 1) C 3 - C 4 0.86 0.62 0.022 9. BD ( 2) C 3 - C 4 / 95. BD*( 2) C 3 - C 4 3.62 0.22 0.025 9. BD ( 2) C 3 - C 4 / 97. BD*( 1) C 4 - O 5 4.00 0.42 0.039 9. BD ( 2) C 3 - C 4 / 98. BD*( 1) O 5 - H 6 1.21 0.53 0.024 10. BD ( 1) C 3 - H 7 / 33. RY*( 1) C 2 1.11 1.26 0.033 10. BD ( 1) C 3 - H 7 / 87. BD*( 1) C 1 - C 2 1.06 0.89 0.028 10. BD ( 1) C 3 - H 7 / 91. BD*( 1) C 2 - C 3 1.02 1.15 0.031 12. BD ( 1) O 5 - H 6 / 53. RY*( 1) C 4 0.98 1.49 0.034 12. BD ( 1) O 5 - H 6 / 57. RY*( 5) C 4 0.58 2.56 0.034 12. BD ( 1) O 5 - H 6 / 88. BD*( 1) C 1 - C 4 0.61 0.98 0.022 12. BD ( 1) O 5 - H 6 / 94. BD*( 1) C 3 - C 4 1.33 1.01 0.033 13. CR ( 1) C 1 / 34. RY*( 2) C 2 1.32 11.04 0.108 13. CR ( 1) C 1 / 54. RY*( 2) C 4 1.02 11.24 0.095 13. CR ( 1) C 1 / 92. BD*( 1) C 2 - O 8 0.62 10.31 0.073 13. CR ( 1) C 1 / 97. BD*( 1) C 4 - O 5 0.84 10.25 0.084 14. CR ( 1) C 2 / 44. RY*( 2) C 3 1.66 10.95 0.120 14. CR ( 1) C 2 / 45. RY*( 3) C 3 0.63 11.07 0.075 14. CR ( 1) C 2 / 91. BD*( 1) C 2 - C 3 1.97 10.75 0.130 14. CR ( 1) C 2 / 92. BD*( 1) C 2 - O 8 3.00 10.38 0.160 14. CR ( 1) C 2 / 93. BD*( 2) C 2 - O 8 2.96 10.07 0.165 14. CR ( 1) C 2 / 96. BD*( 1) C 3 - H 7 1.46 10.60 0.112 15. CR ( 1) C 3 / 33. RY*( 1) C 2 2.01 10.79 0.132 15. CR ( 1) C 3 / 34. RY*( 2) C 2 1.39 11.04 0.111 15. CR ( 1) C 3 / 56. RY*( 4) C 4 0.70 10.94 0.078 15. CR ( 1) C 3 / 74. RY*( 1) H 7 0.55 10.64 0.068 15. CR ( 1) C 3 / 91. BD*( 1) C 2 - C 3 1.06 10.68 0.095 15. CR ( 1) C 3 / 92. BD*( 1) C 2 - O 8 0.95 10.31 0.090 15. CR ( 1) C 3 / 93. BD*( 2) C 2 - O 8 0.64 10.00 0.076 15. CR ( 1) C 3 / 97. BD*( 1) C 4 - O 5 0.77 10.24 0.080 16. CR ( 1) C 4 / 23. RY*( 1) C 1 0.51 11.17 0.067 16. CR ( 1) C 4 / 43. RY*( 1) C 3 0.66 11.51 0.078 16. CR ( 1) C 4 / 95. BD*( 2) C 3 - C 4 2.02 10.15 0.135 16. CR ( 1) C 4 / 96. BD*( 1) C 3 - H 7 0.80 10.64 0.083 16. CR ( 1) C 4 / 97. BD*( 1) C 4 - O 5 2.53 10.36 0.146 17. CR ( 1) O 5 / 53. RY*( 1) C 4 1.77 19.87 0.167 17. CR ( 1) O 5 / 95. BD*( 2) C 3 - C 4 0.90 18.99 0.124 18. CR ( 1) O 8 / 33. RY*( 1) C 2 1.92 19.67 0.174 19. LP ( 1) O 5 / 53. RY*( 1) C 4 1.39 1.27 0.038 19. LP ( 1) O 5 / 88. BD*( 1) C 1 - C 4 4.37 0.77 0.052 19. LP ( 1) O 5 / 94. BD*( 1) C 3 - C 4 2.73 0.79 0.042 19. LP ( 1) O 5 / 95. BD*( 2) C 3 - C 4 1.60 0.39 0.023 20. LP ( 2) O 5 / 53. RY*( 1) C 4 1.27 1.45 0.039 20. LP ( 2) O 5 / 94. BD*( 1) C 3 - C 4 0.81 0.98 0.025 20. LP ( 2) O 5 / 95. BD*( 2) C 3 - C 4 11.72 0.57 0.076 20. LP ( 2) O 5 / 97. BD*( 1) C 4 - O 5 1.10 0.78 0.026 20. LP ( 2) O 5 / 98. BD*( 1) O 5 - H 6 0.74 0.89 0.023 21. LP ( 1) O 8 / 33. RY*( 1) C 2 5.13 1.51 0.078 21. LP ( 1) O 8 / 34. RY*( 2) C 2 0.63 1.75 0.030 21. LP ( 1) O 8 / 87. BD*( 1) C 1 - C 2 1.07 1.14 0.031 21. LP ( 1) O 8 / 91. BD*( 1) C 2 - C 3 1.22 1.39 0.037 21. LP ( 1) O 8 / 93. BD*( 2) C 2 - O 8 0.64 0.71 0.020 22. LP ( 2) O 8 / 34. RY*( 2) C 2 0.79 1.20 0.028 22. LP ( 2) O 8 / 37. RY*( 5) C 2 0.67 1.88 0.032 22. LP ( 2) O 8 / 87. BD*( 1) C 1 - C 2 7.25 0.58 0.058 22. LP ( 2) O 8 / 91. BD*( 1) C 2 - C 3 4.37 0.84 0.055 22. LP ( 2) O 8 / 95. BD*( 2) C 3 - C 4 0.60 0.20 0.010 93. BD*( 2) C 2 - O 8 / 87. BD*( 1) C 1 - C 2 0.50 0.42 0.035 93. BD*( 2) C 2 - O 8 / 89. BD*( 1) C 1 - H 9 0.51 0.51 0.039 93. BD*( 2) C 2 - O 8 / 90. BD*( 1) C 1 - H 10 0.51 0.51 0.040 93. BD*( 2) C 2 - O 8 / 92. BD*( 1) C 2 - O 8 1.79 0.31 0.054 93. BD*( 2) C 2 - O 8 / 95. BD*( 2) C 3 - C 4 35.37 0.04 0.070 95. BD*( 2) C 3 - C 4 / 92. BD*( 1) C 2 - O 8 0.79 0.27 0.035 95. BD*( 2) C 3 - C 4 / 97. BD*( 1) C 4 - O 5 7.92 0.20 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O2) 1. BD ( 1) C 1 - C 2 1.95710 -0.59510 96(v),97(v),93(g),95(v) 43(v),91(g) 2. BD ( 1) C 1 - C 4 1.96940 -0.60615 96(v),92(v),93(v),95(g) 98(v) 3. BD ( 1) C 1 - H 9 1.98272 -0.52075 95(v),93(v),92(v),53(v) 4. BD ( 1) C 1 - H 10 1.98154 -0.51819 93(v),95(v),97(v),56(v) 34(v) 5. BD ( 1) C 2 - C 3 1.98608 -0.75398 97(v),96(g),93(g),90(v) 89(v),87(g),95(g),54(v) 6. BD ( 1) C 2 - O 8 1.98446 -0.70841 93(g),94(v),95(v),33(g) 45(v) 7. BD ( 2) C 2 - O 8 1.86326 -0.31291 95(v),92(g),89(v),90(v) 44(v) 8. BD ( 1) C 3 - C 4 1.96642 -0.60467 92(v),93(v),90(v),89(v) 98(v),34(v),95(g),96(g) 9. BD ( 2) C 3 - C 4 1.72863 -0.26880 93(v),92(v),97(g),95(g) 89(v),90(v),35(v),88(g) 98(v),63(v),94(g) 10. BD ( 1) C 3 - H 7 1.99250 -0.56133 33(v),87(v),91(g) 11. BD ( 1) C 4 - O 5 1.98708 -0.74912 12. BD ( 1) O 5 - H 6 1.97896 -0.65928 94(v),53(v),88(v),57(v) 13. CR ( 1) C 1 1.99912 -10.09449 34(v),54(v),97(v),92(v) 14. CR ( 1) C 2 1.99837 -10.16863 93(g),92(g),91(g),44(v) 96(v),45(v) 15. CR ( 1) C 3 1.99871 -10.09184 33(v),34(v),91(g),92(v) 97(v),93(v),56(v),74(v) 16. CR ( 1) C 4 1.99885 -10.20735 97(g),95(g),96(v),43(v) 23(v) 17. CR ( 1) O 5 1.99984 -19.04242 53(v),95(v) 18. CR ( 1) O 8 1.99992 -18.96684 33(v) 19. LP ( 1) O 5 1.96741 -0.44473 88(v),94(v),95(v),53(v) 20. LP ( 2) O 5 1.91955 -0.62681 95(v),53(v),97(g),94(v) 98(g) 21. LP ( 1) O 8 1.98858 -0.80745 33(v),91(v),87(v),93(g) 34(v) 22. LP ( 2) O 8 1.94337 -0.25394 87(v),91(v),34(v),37(v) 95(r) 23. RY*( 1) C 1 0.00270 0.96153 24. RY*( 2) C 1 0.00132 1.15957 25. RY*( 3) C 1 0.00061 1.61527 26. RY*( 4) C 1 0.00041 1.72619 27. RY*( 5) C 1 0.00028 0.91271 28. RY*( 6) C 1 0.00016 1.29538 29. RY*( 7) C 1 0.00008 2.41369 30. RY*( 8) C 1 0.00004 2.19881 31. RY*( 9) C 1 0.00001 3.42161 32. RY*( 10) C 1 0.00001 2.06283 33. RY*( 1) C 2 0.00858 0.69899 34. RY*( 2) C 2 0.00581 0.94367 35. RY*( 3) C 2 0.00396 1.18257 36. RY*( 4) C 2 0.00197 1.63575 37. RY*( 5) C 2 0.00095 1.62754 38. RY*( 6) C 2 0.00034 2.07223 39. RY*( 7) C 2 0.00015 2.87744 40. RY*( 8) C 2 0.00009 1.67473 41. RY*( 9) C 2 0.00001 3.14994 42. RY*( 10) C 2 0.00001 2.11515 43. RY*( 1) C 3 0.00303 1.30158 44. RY*( 2) C 3 0.00230 0.77705 45. RY*( 3) C 3 0.00086 0.90059 46. RY*( 4) C 3 0.00053 1.48155 47. RY*( 5) C 3 0.00017 1.85329 48. RY*( 6) C 3 0.00013 1.54208 49. RY*( 7) C 3 0.00006 1.90499 50. RY*( 8) C 3 0.00003 1.97214 51. RY*( 9) C 3 0.00002 2.22458 52. RY*( 10) C 3 0.00001 3.74085 53. RY*( 1) C 4 0.00394 0.82716 54. RY*( 2) C 4 0.00291 1.14812 55. RY*( 3) C 4 0.00212 1.28649 56. RY*( 4) C 4 0.00172 0.85163 57. RY*( 5) C 4 0.00105 1.89989 58. RY*( 6) C 4 0.00065 1.71713 59. RY*( 7) C 4 0.00014 2.08373 60. RY*( 8) C 4 0.00009 1.78591 61. RY*( 9) C 4 0.00003 2.38648 62. RY*( 10) C 4 0.00000 3.64250 63. RY*( 1) O 5 0.00187 1.30040 64. RY*( 2) O 5 0.00106 1.04037 65. RY*( 3) O 5 0.00022 1.51591 66. RY*( 4) O 5 0.00005 1.26692 67. RY*( 5) O 5 0.00002 2.23835 68. RY*( 6) O 5 0.00001 1.97264 69. RY*( 7) O 5 0.00000 3.08182 70. RY*( 8) O 5 0.00000 1.80505 71. RY*( 9) O 5 0.00001 2.15988 72. RY*( 10) O 5 0.00000 1.95210 73. RY*( 1) H 6 0.00126 0.63202 74. RY*( 1) H 7 0.00103 0.54527 75. RY*( 1) O 8 0.00105 1.17215 76. RY*( 2) O 8 0.00086 1.17435 77. RY*( 3) O 8 0.00019 1.56237 78. RY*( 4) O 8 0.00000 3.59468 79. RY*( 5) O 8 0.00001 1.00110 80. RY*( 6) O 8 0.00001 1.95102 81. RY*( 7) O 8 0.00001 1.94974 82. RY*( 8) O 8 0.00000 1.88096 83. RY*( 9) O 8 0.00001 2.12855 84. RY*( 10) O 8 0.00000 1.96393 85. RY*( 1) H 9 0.00205 0.62614 86. RY*( 1) H 10 0.00167 0.62718 87. BD*( 1) C 1 - C 2 0.03290 0.32934 88. BD*( 1) C 1 - C 4 0.02611 0.32028 89. BD*( 1) C 1 - H 9 0.01909 0.41362 90. BD*( 1) C 1 - H 10 0.01885 0.41878 91. BD*( 1) C 2 - C 3 0.01705 0.58607 92. BD*( 1) C 2 - O 8 0.05869 0.21381 93. BD*( 2) C 2 - O 8 0.24719 -0.09420 95(v),92(g) 94. BD*( 1) C 3 - C 4 0.02474 0.34979 95. BD*( 2) C 3 - C 4 0.22273 -0.05320 93(v),97(g),92(v) 96. BD*( 1) C 3 - H 7 0.02492 0.43601 97. BD*( 1) C 4 - O 5 0.04751 0.15096 98. BD*( 1) O 5 - H 6 0.00968 0.26273 ------------------------------- Total Lewis 43.19189 ( 98.1634%) Valence non-Lewis 0.74947 ( 1.7033%) Rydberg non-Lewis 0.05864 ( 0.1333%) ------------------------------- 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,1,1.547461676\C,2,1.348276255,1,93.25527909\C,1,1.54 7608057,2,86.0769966,3,-0.08108068,0\O,4,1.501145133,1,120.9047833,2,1 23.542184,0\H,5,1.050092063,4,109.4869144,1,118.4433071,0\H,3,1.101193 551,2,134.1940005,1,-179.983615,0\O,2,1.499285894,3,121.1571536,4,-128 .9887296,0\H,1,1.114601807,2,112.8882034,3,113.8298737,0\H,1,1.1141622 63,2,113.1387141,3,-113.2135873,0\\Version=ES64L-G16RevB.01\State=1-A\ HF=-305.0248734\RMSD=7.533e-09\Dipole=1.1082486,-0.2523152,-1.1462108\ Quadrupole=0.4208063,-1.9468331,1.5260268,2.9853985,0.8930359,-2.60615 46\PG=C01 [X(C4H4O2)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:53:35 2019.