Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/41260/Gau-9843.inp" -scrdir="/scratch/webmo-13362/41260/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Nov-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- C4H2O3 maleic anhydride ----------------------- 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 O 5 B5 1 A4 2 D3 0 O 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 1.33535 B2 1.49138 B3 1.39385 B4 1.49138 B5 1.19778 B6 1.19778 B7 1.08224 B8 1.08224 A1 108.14157 A2 107.54989 A3 108.14157 A4 129.7459 A5 129.7459 A6 129.82003 A7 129.82003 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 1.335352 3 6 0 1.417244 0.000000 1.799717 4 8 0 2.230442 0.000000 0.667676 5 6 0 1.417244 0.000000 -0.464365 6 8 0 1.858262 0.000000 -1.578003 7 8 0 1.858262 0.000000 2.913355 8 1 0 -0.831225 0.000000 2.028395 9 1 0 -0.831225 0.000000 -0.693043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335352 0.000000 3 C 2.290756 1.491380 0.000000 4 O 2.328232 2.328232 1.393846 0.000000 5 C 1.491380 2.290756 2.264082 1.393846 0.000000 6 O 2.437874 3.455543 3.406389 2.276311 1.197784 7 O 3.455543 2.437874 1.197784 2.276311 3.406389 8 H 2.192104 1.082240 2.260068 3.350427 3.357002 9 H 1.082240 2.192104 3.357002 3.350427 2.260068 6 7 8 9 6 O 0.000000 7 O 4.491358 0.000000 8 H 4.498827 2.831341 0.000000 9 H 2.831341 4.498827 2.721438 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] 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 0.667676 -1.258404 2 6 0 0.000000 -0.667676 -1.258404 3 6 0 0.000000 -1.132041 0.158840 4 8 0 0.000000 0.000000 0.972038 5 6 0 0.000000 1.132041 0.158840 6 8 0 0.000000 2.245679 0.599858 7 8 0 0.000000 -2.245679 0.599858 8 1 0 0.000000 -1.360719 -2.089629 9 1 0 0.000000 1.360719 -2.089629 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8421884 2.4471834 1.8024997 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 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 **** 7 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 **** 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 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3483205723 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (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=22806752. 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) = -379.289544544 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22791 -19.18059 -19.18059 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25823 -10.25735 -1.15244 -1.08985 -1.05184 Alpha occ. eigenvalues -- -0.85820 -0.70966 -0.64282 -0.60602 -0.52414 Alpha occ. eigenvalues -- -0.50820 -0.48820 -0.47201 -0.45191 -0.42645 Alpha occ. eigenvalues -- -0.42009 -0.34700 -0.33141 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11708 0.02373 0.05104 0.08976 0.12215 Alpha virt. eigenvalues -- 0.14139 0.18412 0.21121 0.27816 0.29611 Alpha virt. eigenvalues -- 0.38960 0.39421 0.46756 0.48047 0.49208 Alpha virt. eigenvalues -- 0.55423 0.55907 0.58274 0.59879 0.62344 Alpha virt. eigenvalues -- 0.63887 0.64856 0.74311 0.75740 0.79813 Alpha virt. eigenvalues -- 0.80601 0.84901 0.89711 0.92558 0.95136 Alpha virt. eigenvalues -- 0.96293 0.99204 1.01923 1.02252 1.07473 Alpha virt. eigenvalues -- 1.12101 1.12772 1.29049 1.31575 1.34277 Alpha virt. eigenvalues -- 1.35576 1.41025 1.46618 1.49171 1.50480 Alpha virt. eigenvalues -- 1.59357 1.70036 1.73198 1.73920 1.76519 Alpha virt. eigenvalues -- 1.76955 1.77833 1.78246 1.79947 1.90513 Alpha virt. eigenvalues -- 1.92705 1.97052 2.03892 2.05346 2.10208 Alpha virt. eigenvalues -- 2.22301 2.24755 2.27966 2.30504 2.49413 Alpha virt. eigenvalues -- 2.50500 2.59191 2.61037 2.61883 2.66433 Alpha virt. eigenvalues -- 2.73555 2.79869 2.90846 2.95314 3.00328 Alpha virt. eigenvalues -- 3.12272 3.20093 3.93492 3.97143 4.07766 Alpha virt. eigenvalues -- 4.31351 4.33410 4.42564 4.78282 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.22791 -19.18059 -19.18059 -10.35456 -10.35454 1 1 C 1S 0.00000 0.00000 0.00001 -0.00085 0.00089 2 2S 0.00012 -0.00002 0.00008 0.00026 -0.00020 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00006 0.00000 -0.00007 0.00005 -0.00005 5 2PZ -0.00003 -0.00002 0.00002 0.00010 -0.00023 6 3S -0.00075 -0.00319 -0.00028 -0.01173 0.00247 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00065 0.00184 0.00077 0.00292 0.00017 9 3PZ 0.00001 -0.00095 -0.00069 -0.00499 0.00116 10 4XX 0.00001 -0.00001 0.00003 0.00015 -0.00015 11 4YY -0.00004 -0.00003 -0.00002 0.00021 -0.00008 12 4ZZ -0.00012 0.00008 0.00004 0.00037 -0.00035 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 0.00000 -0.00003 0.00003 0.00004 -0.00012 16 2 C 1S 0.00000 0.00000 0.00001 0.00085 0.00089 17 2S 0.00012 0.00002 0.00008 -0.00026 -0.00020 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00006 0.00000 0.00007 0.00005 0.00005 20 2PZ -0.00003 0.00002 0.00002 -0.00010 -0.00023 21 3S -0.00075 0.00319 -0.00028 0.01173 0.00247 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00065 0.00184 -0.00077 0.00292 -0.00017 24 3PZ 0.00001 0.00095 -0.00069 0.00499 0.00116 25 4XX 0.00001 0.00001 0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00003 -0.00002 -0.00021 -0.00008 27 4ZZ -0.00012 -0.00008 0.00004 -0.00037 -0.00035 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 0.00000 -0.00003 -0.00003 0.00004 0.00012 31 3 C 1S 0.00000 0.00009 -0.00001 0.70231 0.70206 32 2S 0.00024 0.00007 0.00032 0.03522 0.03397 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00028 -0.00003 0.00012 0.00023 0.00010 35 2PZ 0.00030 0.00007 -0.00001 0.00062 0.00059 36 3S -0.00167 0.00159 -0.00269 -0.00827 -0.00340 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00125 -0.00526 0.00310 -0.00903 -0.00118 39 3PZ -0.00165 0.00186 -0.00116 0.00641 0.00221 40 4XX 0.00001 0.00019 -0.00004 -0.00640 -0.00687 41 4YY 0.00010 0.00073 -0.00073 -0.00556 -0.00551 42 4ZZ 0.00013 0.00025 -0.00012 -0.00612 -0.00639 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 0.00013 -0.00029 0.00034 -0.00016 -0.00021 46 4 O 1S 0.99265 0.00000 0.00007 0.00000 0.00004 47 2S 0.02559 0.00000 0.00011 0.00000 0.00072 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00005 0.00000 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0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00001 109 2S 0.00017 0.00010 0.00000 0.00000 0.00008 76 77 78 79 80 76 6 O 1S 2.07867 77 2S -0.04297 0.50804 78 2PX 0.00000 0.00000 0.56862 79 2PY 0.00000 0.00000 0.00000 0.63162 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.79058 81 3S -0.03976 0.45085 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.18261 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.17191 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.25230 85 4XX -0.00047 -0.00345 0.00000 0.00000 0.00000 86 4YY -0.00036 -0.00611 0.00000 0.00000 0.00000 87 4ZZ -0.00039 -0.00608 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00008 0.00000 -0.00010 0.00004 81 82 83 84 85 81 3S 0.73943 82 3PX 0.00000 0.23553 83 3PY 0.00000 0.00000 0.19003 84 3PZ 0.00000 0.00000 0.00000 0.32344 85 4XX -0.00390 0.00000 0.00000 0.00000 0.00042 86 4YY -0.01537 0.00000 0.00000 0.00000 -0.00007 87 4ZZ -0.00906 0.00000 0.00000 0.00000 0.00011 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 108 9 H 1S -0.00005 0.00000 -0.00002 -0.00011 0.00000 109 2S 0.00018 0.00000 -0.00063 0.00059 0.00001 86 87 88 89 90 86 4YY 0.00309 87 4ZZ -0.00017 0.00119 88 4XY 0.00000 0.00000 0.00203 89 4XZ 0.00000 0.00000 0.00000 0.00036 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 91 92 93 94 95 91 7 O 1S 2.07867 92 2S -0.04297 0.50804 93 2PX 0.00000 0.00000 0.56862 94 2PY 0.00000 0.00000 0.00000 0.63162 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.79058 96 3S -0.03976 0.45085 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.18261 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.17191 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.25230 100 4XX -0.00047 -0.00345 0.00000 0.00000 0.00000 101 4YY -0.00036 -0.00611 0.00000 0.00000 0.00000 102 4ZZ -0.00039 -0.00608 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00008 0.00000 -0.00010 0.00004 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.73943 97 3PX 0.00000 0.23553 98 3PY 0.00000 0.00000 0.19003 99 3PZ 0.00000 0.00000 0.00000 0.32344 100 4XX -0.00390 0.00000 0.00000 0.00000 0.00042 101 4YY -0.01537 0.00000 0.00000 0.00000 -0.00007 102 4ZZ -0.00906 0.00000 0.00000 0.00000 0.00011 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00005 0.00000 -0.00002 -0.00011 0.00000 107 2S 0.00018 0.00000 -0.00063 0.00059 0.00001 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 101 102 103 104 105 101 4YY 0.00309 102 4ZZ -0.00017 0.00119 103 4XY 0.00000 0.00000 0.00203 104 4XZ 0.00000 0.00000 0.00000 0.00036 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 8 H 1S 0.21153 107 2S 0.09187 0.10620 108 9 H 1S 0.00000 -0.00029 0.21153 109 2S -0.00029 -0.00129 0.09187 0.10620 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71555 3 2PX 0.54585 4 2PY 0.78861 5 2PZ 0.73524 6 3S 0.56875 7 3PX 0.39831 8 3PY 0.17374 9 3PZ 0.23091 10 4XX -0.02416 11 4YY 0.00627 12 4ZZ 0.00858 13 4XY 0.00543 14 4XZ 0.00192 15 4YZ 0.01386 16 2 C 1S 1.99192 17 2S 0.71555 18 2PX 0.54585 19 2PY 0.78861 20 2PZ 0.73524 21 3S 0.56875 22 3PX 0.39831 23 3PY 0.17374 24 3PZ 0.23091 25 4XX -0.02416 26 4YY 0.00627 27 4ZZ 0.00858 28 4XY 0.00543 29 4XZ 0.00192 30 4YZ 0.01386 31 3 C 1S 1.99226 32 2S 0.72912 33 2PX 0.51913 34 2PY 0.70737 35 2PZ 0.71007 36 3S 0.27974 37 3PX 0.28148 38 3PY -0.02507 39 3PZ 0.12154 40 4XX -0.02987 41 4YY 0.02154 42 4ZZ 0.00293 43 4XY 0.02305 44 4XZ 0.00798 45 4YZ 0.04671 46 4 O 1S 1.99234 47 2S 0.90858 48 2PX 1.04979 49 2PY 0.84637 50 2PZ 1.01109 51 3S 1.01662 52 3PX 0.67078 53 3PY 0.39890 54 3PZ 0.55294 55 4XX -0.01325 56 4YY 0.00957 57 4ZZ -0.00663 58 4XY 0.00306 59 4XZ 0.00553 60 4YZ 0.01385 61 5 C 1S 1.99226 62 2S 0.72912 63 2PX 0.51913 64 2PY 0.70737 65 2PZ 0.71007 66 3S 0.27974 67 3PX 0.28148 68 3PY -0.02507 69 3PZ 0.12154 70 4XX -0.02987 71 4YY 0.02154 72 4ZZ 0.00293 73 4XY 0.02305 74 4XZ 0.00798 75 4YZ 0.04671 76 6 O 1S 1.99239 77 2S 0.91145 78 2PX 0.81511 79 2PY 0.95169 80 2PZ 1.09966 81 3S 1.04134 82 3PX 0.52554 83 3PY 0.46329 84 3PZ 0.61800 85 4XX -0.00890 86 4YY -0.00194 87 4ZZ -0.01300 88 4XY 0.00991 89 4XZ 0.00171 90 4YZ 0.00814 91 7 O 1S 1.99239 92 2S 0.91145 93 2PX 0.81511 94 2PY 0.95169 95 2PZ 1.09966 96 3S 1.04134 97 3PX 0.52554 98 3PY 0.46329 99 3PZ 0.61800 100 4XX -0.00890 101 4YY -0.00194 102 4ZZ -0.01300 103 4XY 0.00991 104 4XZ 0.00171 105 4YZ 0.00814 106 8 H 1S 0.52198 107 2S 0.28510 108 9 H 1S 0.52198 109 2S 0.28510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221218 0.464550 -0.028218 -0.097154 0.337164 -0.069317 2 C 0.464550 5.221218 0.337164 -0.097154 -0.028218 0.004181 3 C -0.028218 0.337164 4.302753 0.228941 -0.038039 -0.000109 4 O -0.097154 -0.097154 0.228941 8.316995 0.228941 -0.062862 5 C 0.337164 -0.028218 -0.038039 0.228941 4.302753 0.608638 6 O -0.069317 0.004181 -0.000109 -0.062862 0.608638 7.933943 7 O 0.004181 -0.069317 0.608638 -0.062862 -0.000109 -0.000026 8 H -0.029658 0.357998 -0.027267 0.002360 0.004140 -0.000037 9 H 0.357998 -0.029658 0.004140 0.002360 -0.027267 -0.000042 7 8 9 1 C 0.004181 -0.029658 0.357998 2 C -0.069317 0.357998 -0.029658 3 C 0.608638 -0.027267 0.004140 4 O -0.062862 0.002360 0.002360 5 C -0.000109 0.004140 -0.027267 6 O -0.000026 -0.000037 -0.000042 7 O 7.933943 -0.000042 -0.000037 8 H -0.000042 0.501462 -0.001873 9 H -0.000037 -0.001873 0.501462 Mulliken charges: 1 1 C -0.160762 2 C -0.160762 3 C 0.611997 4 O -0.459565 5 C 0.611997 6 O -0.414369 7 O -0.414369 8 H 0.192917 9 H 0.192917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032155 2 C 0.032155 3 C 0.611997 4 O -0.459565 5 C 0.611997 6 O -0.414369 7 O -0.414369 Electronic spatial extent (au): = 611.7599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0718 Tot= 4.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7065 YY= -46.9562 ZZ= -35.6261 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0564 YY= -7.1932 ZZ= 4.1368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4535 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2863 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.1313 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0826 YYYY= -547.8255 ZZZZ= -199.1838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.9003 XXZZ= -43.5495 YYZZ= -108.4992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743483205723D+02 E-N=-1.436240692249D+03 KE= 3.759860126899D+02 Symmetry A1 KE= 2.141187360126D+02 Symmetry A2 KE= 3.583610284773D+00 Symmetry B1 KE= 1.062127534346D+01 Symmetry B2 KE= 1.476623910491D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.227907 29.024246 2 (B2)--O -19.180593 29.023986 3 (A1)--O -19.180591 29.026257 4 (B2)--O -10.354563 15.889805 5 (A1)--O -10.354543 15.885472 6 (A1)--O -10.258226 15.871899 7 (B2)--O -10.257354 15.886459 8 (A1)--O -1.152442 2.433027 9 (B2)--O -1.089853 2.711480 10 (A1)--O -1.051839 2.831603 11 (A1)--O -0.858195 1.737610 12 (B2)--O -0.709665 2.034126 13 (B2)--O -0.642821 1.761835 14 (A1)--O -0.606023 1.590940 15 (A1)--O -0.524140 1.790101 16 (B1)--O -0.508197 1.517243 17 (B2)--O -0.488199 1.931948 18 (A1)--O -0.472006 2.169748 19 (B2)--O -0.451915 2.063264 20 (A2)--O -0.426453 1.791805 21 (A1)--O -0.420086 2.355415 22 (B1)--O -0.347002 2.150191 23 (B1)--O -0.331413 1.643204 24 (A1)--O -0.326758 2.343051 25 (B2)--O -0.299279 2.528293 26 (A2)--V -0.117077 1.773659 27 (B1)--V 0.023735 2.319826 28 (A2)--V 0.051041 1.888255 29 (A1)--V 0.089759 1.109484 30 (B2)--V 0.122154 1.329774 31 (A1)--V 0.141392 2.675657 32 (B2)--V 0.184121 1.964737 33 (A1)--V 0.211213 2.226443 34 (B2)--V 0.278165 2.075244 35 (A1)--V 0.296111 1.810639 36 (B2)--V 0.389599 2.207115 37 (B2)--V 0.394208 2.845543 38 (B1)--V 0.467565 1.976937 39 (A1)--V 0.480472 2.034048 40 (A1)--V 0.492081 2.242525 41 (B1)--V 0.554234 1.973657 42 (A2)--V 0.559068 2.097893 43 (B2)--V 0.582742 2.135561 44 (A1)--V 0.598789 2.241179 45 (B2)--V 0.623436 3.348738 46 (A2)--V 0.638866 2.125579 47 (A1)--V 0.648560 3.088182 48 (B2)--V 0.743105 2.356389 49 (A1)--V 0.757401 2.393158 50 (B2)--V 0.798130 2.796080 51 (A1)--V 0.806009 2.396904 52 (B2)--V 0.849006 2.364595 53 (A1)--V 0.897112 2.225047 54 (B1)--V 0.925584 3.549023 55 (A1)--V 0.951359 2.633195 56 (B2)--V 0.962932 2.728061 57 (B1)--V 0.992041 3.371578 58 (A2)--V 1.019233 3.387609 59 (B2)--V 1.022520 2.781887 60 (A1)--V 1.074734 3.055471 61 (B2)--V 1.121009 2.883097 62 (A1)--V 1.127721 2.689067 63 (A2)--V 1.290488 2.466703 64 (B1)--V 1.315754 2.535293 65 (B1)--V 1.342765 2.565692 66 (B2)--V 1.355756 2.649583 67 (A2)--V 1.410253 2.725562 68 (B1)--V 1.466184 2.679915 69 (B2)--V 1.491710 3.101205 70 (A1)--V 1.504804 3.194271 71 (A1)--V 1.593570 2.911272 72 (A1)--V 1.700364 3.467216 73 (B1)--V 1.731982 2.823238 74 (B2)--V 1.739199 3.388915 75 (B2)--V 1.765193 2.953045 76 (A1)--V 1.769550 3.109149 77 (A2)--V 1.778331 2.838697 78 (B2)--V 1.782462 3.084546 79 (A1)--V 1.799472 2.989112 80 (A1)--V 1.905132 3.559925 81 (A1)--V 1.927050 3.244070 82 (B1)--V 1.970525 3.294877 83 (A2)--V 2.038923 3.337012 84 (B2)--V 2.053459 3.912032 85 (A1)--V 2.102080 3.727506 86 (B1)--V 2.223014 3.483862 87 (A2)--V 2.247546 3.534745 88 (B2)--V 2.279656 4.166783 89 (A1)--V 2.305042 3.919702 90 (A2)--V 2.494132 3.799353 91 (B2)--V 2.505000 4.321288 92 (A2)--V 2.591907 3.893431 93 (B2)--V 2.610374 4.439839 94 (A1)--V 2.618834 4.878912 95 (B1)--V 2.664326 3.970482 96 (B2)--V 2.735549 4.855383 97 (A1)--V 2.798687 4.700816 98 (B2)--V 2.908455 4.791872 99 (A1)--V 2.953137 4.980825 100 (B2)--V 3.003283 5.107505 101 (A1)--V 3.122719 5.065936 102 (B2)--V 3.200928 4.998455 103 (A1)--V 3.934919 10.465472 104 (B2)--V 3.971433 9.976472 105 (A1)--V 4.077662 10.504932 106 (A1)--V 4.313513 10.997700 107 (B2)--V 4.334104 10.535074 108 (A1)--V 4.425644 10.933834 109 (B2)--V 4.782822 12.048519 Total kinetic energy from orbitals= 3.759860126899D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/41260/Gau-9844.EIn" output file "/scratch/webmo-13362/41260/Gau-9844.EOu" message file "/scratch/webmo-13362/41260/Gau-9844.EMs" fchk file "/scratch/webmo-13362/41260/Gau-9844.EFC" mat. el file "/scratch/webmo-13362/41260/Gau-9844.EUF" Writing Wrt12E file "/scratch/webmo-13362/41260/Gau-9844.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 5995 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H2O3 maleic anhydride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25777 2 C 1 s Val( 2s) 1.03117 -0.18566 3 C 1 s Ryd( 3s) 0.00116 1.00362 4 C 1 s Ryd( 4s) 0.00008 4.16352 5 C 1 px Val( 2p) 0.95136 -0.16767 6 C 1 px Ryd( 3p) 0.00051 0.56019 7 C 1 py Val( 2p) 1.13677 -0.08291 8 C 1 py Ryd( 3p) 0.00331 0.76764 9 C 1 pz Val( 2p) 1.14785 -0.11001 10 C 1 pz Ryd( 3p) 0.00425 0.89921 11 C 1 dxy Ryd( 3d) 0.00084 1.84801 12 C 1 dxz Ryd( 3d) 0.00031 1.75598 13 C 1 dyz Ryd( 3d) 0.00108 2.24034 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.28843 15 C 1 dz2 Ryd( 3d) 0.00110 2.22344 16 C 2 s Cor( 1s) 2.00000 -10.25777 17 C 2 s Val( 2s) 1.03117 -0.18566 18 C 2 s Ryd( 3s) 0.00116 1.00362 19 C 2 s Ryd( 4s) 0.00008 4.16352 20 C 2 px Val( 2p) 0.95136 -0.16767 21 C 2 px Ryd( 3p) 0.00051 0.56019 22 C 2 py Val( 2p) 1.13677 -0.08291 23 C 2 py Ryd( 3p) 0.00331 0.76764 24 C 2 pz Val( 2p) 1.14785 -0.11001 25 C 2 pz Ryd( 3p) 0.00425 0.89921 26 C 2 dxy Ryd( 3d) 0.00084 1.84801 27 C 2 dxz Ryd( 3d) 0.00031 1.75598 28 C 2 dyz Ryd( 3d) 0.00108 2.24034 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.28843 30 C 2 dz2 Ryd( 3d) 0.00110 2.22344 31 C 3 s Cor( 1s) 2.00000 -10.35452 32 C 3 s Val( 2s) 0.79670 -0.14908 33 C 3 s Ryd( 3s) 0.00594 1.26856 34 C 3 s Ryd( 4s) 0.00036 3.41872 35 C 3 px Val( 2p) 0.79349 -0.16377 36 C 3 px Ryd( 3p) 0.00097 0.55019 37 C 3 py Val( 2p) 0.70980 0.02435 38 C 3 py Ryd( 3p) 0.01588 0.76880 39 C 3 pz Val( 2p) 0.87473 -0.04900 40 C 3 pz Ryd( 3p) 0.00900 0.67011 41 C 3 dxy Ryd( 3d) 0.00272 2.11300 42 C 3 dxz Ryd( 3d) 0.00090 1.89496 43 C 3 dyz Ryd( 3d) 0.00374 2.50747 44 C 3 dx2y2 Ryd( 3d) 0.00153 2.46126 45 C 3 dz2 Ryd( 3d) 0.00195 2.34806 46 O 4 s Cor( 1s) 2.00000 -19.22788 47 O 4 s Val( 2s) 1.65806 -0.76683 48 O 4 s Ryd( 3s) 0.00112 1.95752 49 O 4 s Ryd( 4s) 0.00003 3.95623 50 O 4 px Val( 2p) 1.75184 -0.35004 51 O 4 px Ryd( 3p) 0.00076 0.99717 52 O 4 py Val( 2p) 1.39734 -0.32719 53 O 4 py Ryd( 3p) 0.00079 1.44727 54 O 4 pz Val( 2p) 1.72778 -0.36460 55 O 4 pz Ryd( 3p) 0.00134 1.15671 56 O 4 dxy Ryd( 3d) 0.00016 1.87386 57 O 4 dxz Ryd( 3d) 0.00352 1.81588 58 O 4 dyz Ryd( 3d) 0.00377 2.53008 59 O 4 dx2y2 Ryd( 3d) 0.00078 2.17735 60 O 4 dz2 Ryd( 3d) 0.00324 2.00820 61 C 5 s Cor( 1s) 2.00000 -10.35452 62 C 5 s Val( 2s) 0.79670 -0.14908 63 C 5 s Ryd( 3s) 0.00594 1.26856 64 C 5 s Ryd( 4s) 0.00036 3.41872 65 C 5 px Val( 2p) 0.79349 -0.16377 66 C 5 px Ryd( 3p) 0.00097 0.55019 67 C 5 py Val( 2p) 0.70980 0.02435 68 C 5 py Ryd( 3p) 0.01588 0.76880 69 C 5 pz Val( 2p) 0.87473 -0.04900 70 C 5 pz Ryd( 3p) 0.00900 0.67011 71 C 5 dxy Ryd( 3d) 0.00272 2.11300 72 C 5 dxz Ryd( 3d) 0.00090 1.89496 73 C 5 dyz Ryd( 3d) 0.00374 2.50747 74 C 5 dx2y2 Ryd( 3d) 0.00153 2.46126 75 C 5 dz2 Ryd( 3d) 0.00195 2.34806 76 O 6 s Cor( 1s) 2.00000 -19.18042 77 O 6 s Val( 2s) 1.69723 -0.69478 78 O 6 s Ryd( 3s) 0.00075 2.20591 79 O 6 s Ryd( 4s) 0.00004 3.60426 80 O 6 px Val( 2p) 1.36563 -0.27350 81 O 6 px Ryd( 3p) 0.00071 0.99516 82 O 6 py Val( 2p) 1.61904 -0.31175 83 O 6 py Ryd( 3p) 0.00060 1.26542 84 O 6 pz Val( 2p) 1.79705 -0.28864 85 O 6 pz Ryd( 3p) 0.00122 1.17042 86 O 6 dxy Ryd( 3d) 0.00374 1.94404 87 O 6 dxz Ryd( 3d) 0.00068 1.80865 88 O 6 dyz Ryd( 3d) 0.00444 2.25606 89 O 6 dx2y2 Ryd( 3d) 0.00369 2.30482 90 O 6 dz2 Ryd( 3d) 0.00224 1.98879 91 O 7 s Cor( 1s) 2.00000 -19.18042 92 O 7 s Val( 2s) 1.69723 -0.69478 93 O 7 s Ryd( 3s) 0.00075 2.20591 94 O 7 s Ryd( 4s) 0.00004 3.60426 95 O 7 px Val( 2p) 1.36563 -0.27350 96 O 7 px Ryd( 3p) 0.00071 0.99516 97 O 7 py Val( 2p) 1.61904 -0.31175 98 O 7 py Ryd( 3p) 0.00060 1.26542 99 O 7 pz Val( 2p) 1.79705 -0.28864 100 O 7 pz Ryd( 3p) 0.00122 1.17042 101 O 7 dxy Ryd( 3d) 0.00374 1.94404 102 O 7 dxz Ryd( 3d) 0.00068 1.80865 103 O 7 dyz Ryd( 3d) 0.00444 2.25606 104 O 7 dx2y2 Ryd( 3d) 0.00369 2.30482 105 O 7 dz2 Ryd( 3d) 0.00224 1.98879 106 H 8 s Val( 1s) 0.72885 0.07322 107 H 8 s Ryd( 2s) 0.00053 0.52289 108 H 9 s Val( 1s) 0.72885 0.07322 109 H 9 s Ryd( 2s) 0.00053 0.52289 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.28059 2.00000 4.26715 0.01344 6.28059 C 2 -0.28059 2.00000 4.26715 0.01344 6.28059 C 3 0.78230 2.00000 3.17472 0.04298 5.21770 O 4 -0.55051 2.00000 6.53502 0.01550 8.55051 C 5 0.78230 2.00000 3.17472 0.04298 5.21770 O 6 -0.49707 2.00000 6.47896 0.01811 8.49707 O 7 -0.49707 2.00000 6.47896 0.01811 8.49707 H 8 0.27061 0.00000 0.72885 0.00053 0.72939 H 9 0.27061 0.00000 0.72885 0.00053 0.72939 ==================================================================== * Total * 0.00000 13.99998 35.83437 0.16565 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 35.83437 ( 99.5399% of 36) Natural Minimal Basis 49.83435 ( 99.6687% of 50) Natural Rydberg Basis 0.16565 ( 0.3313% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.24)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.80)2p( 2.38)3s( 0.01)3p( 0.03)3d( 0.01) O 4 [core]2s( 1.66)2p( 4.88)3d( 0.01) C 5 [core]2s( 0.80)2p( 2.38)3s( 0.01)3p( 0.03)3d( 0.01) O 6 [core]2s( 1.70)2p( 4.78)3d( 0.01) O 7 [core]2s( 1.70)2p( 4.78)3d( 0.01) H 8 1s( 0.73) H 9 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 44.94195 5.05805 7 7 0 11 8 9 2 2 1.88 46.60735 3.39265 7 9 0 9 6 7 3 2 1.87 46.60735 3.39265 7 9 0 9 6 7 4 2 1.86 47.51488 2.48512 7 10 0 8 5 6 5 2 1.83 47.51488 2.48512 7 10 0 8 5 6 6 2 1.82 49.01367 0.98633 7 12 0 6 1 4 7 2 1.75 49.01367 0.98633 7 12 0 6 0 4 8 2 1.56 49.01367 0.98633 7 12 0 6 0 4 9 2 1.47 49.01367 0.98633 7 12 0 6 0 4 10 2 1.43 49.01367 0.98633 7 12 0 6 0 4 11 2 1.42 48.23180 1.76820 7 11 0 7 0 4 12 2 1.40 47.86887 2.13113 7 10 0 8 0 4 13 3 1.82 49.01367 0.98633 7 12 0 6 1 4 14 2 1.82 49.01367 0.98633 7 12 0 6 1 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 35.01369 ( 97.260% of 36) ================== ============================= Total Lewis 49.01367 ( 98.027% of 50) ----------------------------------------------------- Valence non-Lewis 0.89334 ( 1.787% of 50) Rydberg non-Lewis 0.09299 ( 0.186% of 50) ================== ============================= Total non-Lewis 0.98633 ( 1.973% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.96390) LP ( 1) O 4 s( 43.27%)p 1.31( 56.63%)d 0.00( 0.10%) 0.0000 0.6578 -0.0024 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7525 -0.0007 0.0000 0.0000 0.0000 -0.0041 -0.0318 9. (1.75527) LP ( 2) O 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 0.0000 0.0000 0.0000 10. (1.97781) LP ( 1) O 6 s( 57.54%)p 0.74( 42.40%)d 0.00( 0.06%) 0.0000 0.7585 0.0074 -0.0008 0.0000 0.0000 0.5945 0.0028 0.2657 0.0002 0.0000 0.0000 -0.0147 0.0184 0.0049 11. (1.82864) LP ( 2) O 6 s( 0.08%)p99.99( 99.68%)d 3.18( 0.24%) 0.0000 0.0275 0.0017 -0.0001 0.0000 0.0000 0.3780 0.0036 -0.9240 -0.0081 0.0000 0.0000 0.0353 0.0165 0.0299 12. (1.97781) LP ( 1) O 7 s( 57.54%)p 0.74( 42.40%)d 0.00( 0.06%) 0.0000 0.7585 0.0074 -0.0008 0.0000 0.0000 -0.5945 -0.0028 0.2657 0.0002 0.0000 0.0000 0.0147 0.0184 0.0049 13. (1.82864) LP ( 2) O 7 s( 0.08%)p99.99( 99.68%)d 3.18( 0.24%) 0.0000 0.0275 0.0017 -0.0001 0.0000 0.0000 -0.3780 -0.0036 -0.9240 -0.0081 0.0000 0.0000 -0.0353 0.0165 0.0299 14. (1.98268) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 37.45%)p 1.67( 62.48%)d 0.00( 0.08%) 0.0000 0.6116 -0.0201 -0.0034 0.0000 0.0000 -0.7851 -0.0196 -0.0807 -0.0377 0.0000 0.0000 -0.0033 -0.0255 -0.0098 ( 50.00%) 0.7071* C 2 s( 37.45%)p 1.67( 62.48%)d 0.00( 0.08%) 0.0000 0.6116 -0.0201 -0.0034 0.0000 0.0000 0.7851 0.0196 -0.0807 -0.0377 0.0000 0.0000 0.0033 -0.0255 -0.0098 15. (1.86004) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0162 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0138 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0289 0.0138 0.0000 0.0000 0.0000 16. (1.98308) BD ( 1) C 1- C 5 ( 51.51%) 0.7177* C 1 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 0.5342 0.0106 0.0000 0.0000 0.0000 0.3358 0.0326 0.7744 -0.0136 0.0000 0.0000 0.0103 -0.0057 0.0267 ( 48.49%) 0.6964* C 5 s( 38.91%)p 1.57( 61.02%)d 0.00( 0.07%) 0.0000 0.6230 0.0321 -0.0050 0.0000 0.0000 -0.1752 0.0325 -0.7605 0.0015 0.0000 0.0000 0.0161 0.0039 0.0207 17. (1.98402) BD ( 1) C 1- H 9 ( 63.73%) 0.7983* C 1 s( 33.90%)p 1.95( 66.04%)d 0.00( 0.06%) 0.0000 0.5822 0.0038 0.0032 0.0000 0.0000 0.5179 -0.0039 -0.6261 0.0057 0.0000 0.0000 -0.0208 -0.0111 0.0094 ( 36.27%) 0.6023* H 9 s(100.00%) 1.0000 0.0020 18. (1.98308) BD ( 1) C 2- C 3 ( 51.51%) 0.7177* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 0.5342 0.0106 0.0000 0.0000 0.0000 -0.3358 -0.0326 0.7744 -0.0136 0.0000 0.0000 -0.0103 -0.0057 0.0267 ( 48.49%) 0.6964* C 3 s( 38.91%)p 1.57( 61.02%)d 0.00( 0.07%) 0.0000 0.6230 0.0321 -0.0050 0.0000 0.0000 0.1752 -0.0325 -0.7605 0.0015 0.0000 0.0000 -0.0161 0.0039 0.0207 19. (1.98402) BD ( 1) C 2- H 8 ( 63.73%) 0.7983* C 2 s( 33.90%)p 1.95( 66.04%)d 0.00( 0.06%) 0.0000 0.5822 0.0038 0.0032 0.0000 0.0000 -0.5179 0.0039 -0.6261 0.0057 0.0000 0.0000 0.0208 -0.0111 0.0094 ( 36.27%) 0.6023* H 8 s(100.00%) 1.0000 0.0020 20. (1.98755) BD ( 1) C 3- O 4 ( 30.77%) 0.5547* C 3 s( 25.73%)p 2.88( 74.02%)d 0.01( 0.24%) 0.0000 0.5073 -0.0002 0.0061 0.0000 0.0000 0.6481 -0.0015 0.5637 0.0492 0.0000 0.0000 0.0418 -0.0261 -0.0041 ( 69.23%) 0.8320* O 4 s( 28.34%)p 2.52( 71.48%)d 0.01( 0.18%) 0.0000 0.5324 -0.0015 0.0010 0.0000 0.0000 -0.7062 -0.0099 -0.4646 0.0121 0.0000 0.0000 0.0345 -0.0161 0.0186 21. (1.99708) BD ( 1) C 3- O 7 ( 34.25%) 0.5853* C 3 s( 35.16%)p 1.84( 64.69%)d 0.00( 0.15%) 0.0000 0.5909 -0.0488 0.0054 0.0000 0.0000 -0.7379 -0.0521 0.3143 0.0316 0.0000 0.0000 -0.0268 -0.0240 -0.0138 ( 65.75%) 0.8108* O 7 s( 42.35%)p 1.35( 57.29%)d 0.01( 0.36%) 0.0000 0.6507 -0.0134 0.0017 0.0000 0.0000 0.7070 -0.0107 -0.2700 0.0024 0.0000 0.0000 -0.0359 -0.0434 -0.0199 22. (1.96771) BD ( 2) C 3- O 7 ( 33.74%) 0.5809* C 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0297 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0145 0.0000 0.0000 0.0000 ( 66.26%) 0.8140* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0525 -0.0217 0.0000 0.0000 0.0000 23. (1.98755) BD ( 1) O 4- C 5 ( 69.23%) 0.8320* O 4 s( 28.34%)p 2.52( 71.48%)d 0.01( 0.18%) 0.0000 0.5324 -0.0015 0.0010 0.0000 0.0000 0.7062 0.0099 -0.4646 0.0121 0.0000 0.0000 -0.0345 -0.0161 0.0186 ( 30.77%) 0.5547* C 5 s( 25.73%)p 2.88( 74.02%)d 0.01( 0.24%) 0.0000 0.5073 -0.0002 0.0061 0.0000 0.0000 -0.6481 0.0015 0.5637 0.0492 0.0000 0.0000 -0.0418 -0.0261 -0.0041 24. (1.99708) BD ( 1) C 5- O 6 ( 34.25%) 0.5853* C 5 s( 35.16%)p 1.84( 64.69%)d 0.00( 0.15%) 0.0000 0.5909 -0.0488 0.0054 0.0000 0.0000 0.7379 0.0521 0.3143 0.0316 0.0000 0.0000 0.0268 -0.0240 -0.0138 ( 65.75%) 0.8108* O 6 s( 42.35%)p 1.35( 57.29%)d 0.01( 0.36%) 0.0000 0.6507 -0.0134 0.0017 0.0000 0.0000 -0.7070 0.0107 -0.2700 0.0024 0.0000 0.0000 0.0359 -0.0434 -0.0199 25. (1.96771) BD ( 2) C 5- O 6 ( 33.74%) 0.5809* C 5 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0297 0.0000 0.0000 0.0000 0.0000 0.0439 0.0145 0.0000 0.0000 0.0000 ( 66.26%) 0.8140* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0217 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00945) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 37.45%)p 1.67( 62.48%)d 0.00( 0.08%) 0.0000 0.6116 -0.0201 -0.0034 0.0000 0.0000 -0.7851 -0.0196 -0.0807 -0.0377 0.0000 0.0000 -0.0033 -0.0255 -0.0098 ( 50.00%) -0.7071* C 2 s( 37.45%)p 1.67( 62.48%)d 0.00( 0.08%) 0.0000 0.6116 -0.0201 -0.0034 0.0000 0.0000 0.7851 0.0196 -0.0807 -0.0377 0.0000 0.0000 0.0033 -0.0255 -0.0098 27. (0.04497) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0162 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0138 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0289 0.0138 0.0000 0.0000 0.0000 28. (0.07215) BD*( 1) C 1- C 5 ( 48.49%) 0.6964* C 1 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 -0.5342 -0.0106 0.0000 0.0000 0.0000 -0.3358 -0.0326 -0.7744 0.0136 0.0000 0.0000 -0.0103 0.0057 -0.0267 ( 51.51%) -0.7177* C 5 s( 38.91%)p 1.57( 61.02%)d 0.00( 0.07%) 0.0000 -0.6230 -0.0321 0.0050 0.0000 0.0000 0.1752 -0.0325 0.7605 -0.0015 0.0000 0.0000 -0.0161 -0.0039 -0.0207 29. (0.01437) BD*( 1) C 1- H 9 ( 36.27%) 0.6023* C 1 s( 33.90%)p 1.95( 66.04%)d 0.00( 0.06%) 0.0000 -0.5822 -0.0038 -0.0032 0.0000 0.0000 -0.5179 0.0039 0.6261 -0.0057 0.0000 0.0000 0.0208 0.0111 -0.0094 ( 63.73%) -0.7983* H 9 s(100.00%) -1.0000 -0.0020 30. (0.07215) BD*( 1) C 2- C 3 ( 48.49%) 0.6964* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 -0.5342 -0.0106 0.0000 0.0000 0.0000 0.3358 0.0326 -0.7744 0.0136 0.0000 0.0000 0.0103 0.0057 -0.0267 ( 51.51%) -0.7177* C 3 s( 38.91%)p 1.57( 61.02%)d 0.00( 0.07%) 0.0000 -0.6230 -0.0321 0.0050 0.0000 0.0000 -0.1752 0.0325 0.7605 -0.0015 0.0000 0.0000 0.0161 -0.0039 -0.0207 31. (0.01437) BD*( 1) C 2- H 8 ( 36.27%) 0.6023* C 2 s( 33.90%)p 1.95( 66.04%)d 0.00( 0.06%) 0.0000 -0.5822 -0.0038 -0.0032 0.0000 0.0000 0.5179 -0.0039 0.6261 -0.0057 0.0000 0.0000 -0.0208 0.0111 -0.0094 ( 63.73%) -0.7983* H 8 s(100.00%) -1.0000 -0.0020 32. (0.12238) BD*( 1) C 3- O 4 ( 69.23%) 0.8320* C 3 s( 25.73%)p 2.88( 74.02%)d 0.01( 0.24%) 0.0000 0.5073 -0.0002 0.0061 0.0000 0.0000 0.6481 -0.0015 0.5637 0.0492 0.0000 0.0000 0.0418 -0.0261 -0.0041 ( 30.77%) -0.5547* O 4 s( 28.34%)p 2.52( 71.48%)d 0.01( 0.18%) 0.0000 0.5324 -0.0015 0.0010 0.0000 0.0000 -0.7062 -0.0099 -0.4646 0.0121 0.0000 0.0000 0.0345 -0.0161 0.0186 33. (0.01399) BD*( 1) C 3- O 7 ( 65.75%) 0.8108* C 3 s( 35.16%)p 1.84( 64.69%)d 0.00( 0.15%) 0.0000 0.5909 -0.0488 0.0054 0.0000 0.0000 -0.7379 -0.0521 0.3143 0.0316 0.0000 0.0000 -0.0268 -0.0240 -0.0138 ( 34.25%) -0.5853* O 7 s( 42.35%)p 1.35( 57.29%)d 0.01( 0.36%) 0.0000 0.6507 -0.0134 0.0017 0.0000 0.0000 0.7070 -0.0107 -0.2700 0.0024 0.0000 0.0000 -0.0359 -0.0434 -0.0199 34. (0.19657) BD*( 2) C 3- O 7 ( 66.26%) 0.8140* C 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0297 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0145 0.0000 0.0000 0.0000 ( 33.74%) -0.5809* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0525 -0.0217 0.0000 0.0000 0.0000 35. (0.12238) BD*( 1) O 4- C 5 ( 30.77%) 0.5547* O 4 s( 28.34%)p 2.52( 71.48%)d 0.01( 0.18%) 0.0000 -0.5324 0.0015 -0.0010 0.0000 0.0000 -0.7062 -0.0099 0.4646 -0.0121 0.0000 0.0000 0.0345 0.0161 -0.0186 ( 69.23%) -0.8320* C 5 s( 25.73%)p 2.88( 74.02%)d 0.01( 0.24%) 0.0000 -0.5073 0.0002 -0.0061 0.0000 0.0000 0.6481 -0.0015 -0.5637 -0.0492 0.0000 0.0000 0.0418 0.0261 0.0041 36. (0.01399) BD*( 1) C 5- O 6 ( 65.75%) 0.8108* C 5 s( 35.16%)p 1.84( 64.69%)d 0.00( 0.15%) 0.0000 0.5909 -0.0488 0.0054 0.0000 0.0000 0.7379 0.0521 0.3143 0.0316 0.0000 0.0000 0.0268 -0.0240 -0.0138 ( 34.25%) -0.5853* O 6 s( 42.35%)p 1.35( 57.29%)d 0.01( 0.36%) 0.0000 0.6507 -0.0134 0.0017 0.0000 0.0000 -0.7070 0.0107 -0.2700 0.0024 0.0000 0.0000 0.0359 -0.0434 -0.0199 37. (0.19657) BD*( 2) C 5- O 6 ( 66.26%) 0.8140* C 5 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0297 0.0000 0.0000 0.0000 0.0000 0.0439 0.0145 0.0000 0.0000 0.0000 ( 33.74%) -0.5809* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0217 0.0000 0.0000 0.0000 38. (0.00308) RY ( 1) C 1 s( 3.95%)p21.36( 84.37%)d 2.96( 11.68%) 0.0000 -0.0205 0.1969 -0.0175 0.0000 0.0000 0.0219 0.0415 -0.0202 -0.9171 0.0000 0.0000 0.3408 0.0249 0.0005 39. (0.00181) RY ( 2) C 1 s( 3.79%)p24.99( 94.79%)d 0.37( 1.41%) 0.0000 0.0012 0.1877 0.0518 0.0000 0.0000 -0.0326 0.9655 -0.0315 0.1168 0.0000 0.0000 0.0899 0.0180 0.0757 40. (0.00049) RY ( 3) C 1 s( 77.34%)p 0.04( 3.11%)d 0.25( 19.54%) 0.0000 0.0048 0.8632 -0.1683 0.0000 0.0000 -0.0249 -0.1608 0.0008 0.0680 0.0000 0.0000 -0.3172 0.1905 0.2419 41. (0.00041) RY ( 4) C 1 s( 0.00%)p 1.00( 62.18%)d 0.61( 37.82%) 0.0000 0.0000 0.0000 0.0000 0.0201 0.7883 0.0000 0.0000 0.0000 0.0000 0.4516 0.4175 0.0000 0.0000 0.0000 42. (0.00016) RY ( 5) C 1 s( 21.73%)p 0.41( 8.92%)d 3.19( 69.35%) 0.0000 -0.0182 -0.3038 0.3531 0.0000 0.0000 -0.0058 0.0841 0.0006 -0.2865 0.0000 0.0000 -0.6004 0.1564 0.5554 43. (0.00006) RY ( 6) C 1 s( 0.00%)p 1.00( 24.82%)d 3.03( 75.18%) 44. (0.00004) RY ( 7) C 1 s( 0.00%)p 1.00( 13.11%)d 6.63( 86.89%) 45. (0.00003) RY ( 8) C 1 s( 56.83%)p 0.06( 3.41%)d 0.70( 39.76%) 46. (0.00002) RY ( 9) C 1 s( 32.38%)p 0.03( 0.85%)d 2.06( 66.77%) 47. (0.00001) RY (10) C 1 s( 4.07%)p 1.15( 4.66%)d22.42( 91.27%) 48. (0.00308) RY ( 1) C 2 s( 3.95%)p21.36( 84.37%)d 2.96( 11.68%) 0.0000 -0.0205 0.1969 -0.0175 0.0000 0.0000 -0.0219 -0.0415 -0.0202 -0.9171 0.0000 0.0000 -0.3408 0.0249 0.0005 49. (0.00181) RY ( 2) C 2 s( 3.79%)p24.99( 94.79%)d 0.37( 1.41%) 0.0000 0.0012 0.1877 0.0518 0.0000 0.0000 0.0326 -0.9655 -0.0315 0.1168 0.0000 0.0000 -0.0899 0.0180 0.0757 50. (0.00049) RY ( 3) C 2 s( 77.34%)p 0.04( 3.11%)d 0.25( 19.54%) 0.0000 0.0048 0.8632 -0.1683 0.0000 0.0000 0.0249 0.1608 0.0008 0.0680 0.0000 0.0000 0.3172 0.1905 0.2419 51. (0.00041) RY ( 4) C 2 s( 0.00%)p 1.00( 62.18%)d 0.61( 37.82%) 0.0000 0.0000 0.0000 0.0000 0.0201 0.7883 0.0000 0.0000 0.0000 0.0000 -0.4516 0.4175 0.0000 0.0000 0.0000 52. (0.00016) RY ( 5) C 2 s( 21.73%)p 0.41( 8.92%)d 3.19( 69.35%) 0.0000 -0.0182 -0.3038 0.3531 0.0000 0.0000 0.0058 -0.0841 0.0006 -0.2865 0.0000 0.0000 0.6004 0.1564 0.5554 53. (0.00006) RY ( 6) C 2 s( 0.00%)p 1.00( 24.82%)d 3.03( 75.18%) 54. (0.00004) RY ( 7) C 2 s( 0.00%)p 1.00( 13.11%)d 6.63( 86.89%) 55. (0.00003) RY ( 8) C 2 s( 56.83%)p 0.06( 3.41%)d 0.70( 39.76%) 56. (0.00002) RY ( 9) C 2 s( 32.38%)p 0.03( 0.85%)d 2.06( 66.77%) 57. (0.00001) RY (10) C 2 s( 4.07%)p 1.15( 4.66%)d22.42( 91.27%) 58. (0.01607) RY ( 1) C 3 s( 16.19%)p 5.17( 83.74%)d 0.00( 0.07%) 0.0000 0.0631 0.3897 0.0778 0.0000 0.0000 -0.0391 0.8294 0.0229 -0.3840 0.0000 0.0000 -0.0096 -0.0221 0.0105 59. (0.01000) RY ( 2) C 3 s( 2.43%)p24.79( 60.33%)d15.30( 37.24%) 0.0000 0.0160 0.1547 -0.0124 0.0000 0.0000 0.0256 -0.3853 0.0604 -0.6712 0.0000 0.0000 -0.4105 0.2899 0.3461 60. (0.00299) RY ( 3) C 3 s( 16.41%)p 1.24( 20.37%)d 3.85( 63.22%) 0.0000 0.0012 0.4001 0.0633 0.0000 0.0000 -0.0363 -0.3299 0.0023 -0.3060 0.0000 0.0000 0.7783 -0.1110 -0.1188 61. (0.00285) RY ( 4) C 3 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0000 0.0419 -0.0721 0.0000 0.0000 0.0000 0.0000 0.9964 -0.0121 0.0000 0.0000 0.0000 62. (0.00178) RY ( 5) C 3 s( 31.96%)p 0.81( 25.81%)d 1.32( 42.23%) 0.0000 -0.0075 0.5284 -0.2009 0.0000 0.0000 -0.0367 0.0086 0.0237 0.5060 0.0000 0.0000 0.0799 0.4079 0.4996 63. (0.00084) RY ( 6) C 3 s( 0.00%)p 1.00( 5.21%)d18.21( 94.79%) 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.2272 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9736 0.0000 0.0000 0.0000 64. (0.00031) RY ( 7) C 3 s( 51.34%)p 0.04( 2.00%)d 0.91( 46.66%) 0.0000 0.0057 -0.4411 0.5646 0.0000 0.0000 -0.0063 0.1349 -0.0153 -0.0398 0.0000 0.0000 0.3278 0.1111 0.5889 65. (0.00015) RY ( 8) C 3 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0287 0.9707 0.0000 0.0000 0.0000 0.0000 0.0718 0.2274 0.0000 0.0000 0.0000 66. (0.00006) RY ( 9) C 3 s( 66.69%)p 0.12( 7.81%)d 0.38( 25.49%) 67. (0.00000) RY (10) C 3 s( 15.17%)p 0.01( 0.20%)d 5.58( 84.63%) 68. (0.00127) RY ( 1) O 4 s( 88.37%)p 0.01( 0.93%)d 0.12( 10.70%) 0.0000 0.0063 0.9400 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0093 0.0959 0.0000 0.0000 0.0000 0.2107 0.2501 69. (0.00096) RY ( 2) O 4 s( 1.43%)p62.64( 89.30%)d 6.51( 9.28%) 0.0000 0.0149 -0.0072 0.1182 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.9450 0.0000 0.0000 0.0000 0.1486 0.2659 70. (0.00077) RY ( 3) O 4 s( 0.00%)p 1.00( 99.50%)d 0.00( 0.50%) 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 0.0000 0.0000 0.0000 71. (0.00057) RY ( 4) O 4 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.9411 0.0000 0.0000 0.0000 0.0000 0.3381 0.0000 0.0000 72. (0.00018) RY ( 5) O 4 s( 0.00%)p 1.00( 11.67%)d 7.57( 88.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 -0.3379 0.0000 0.0000 0.0000 0.0000 0.9398 0.0000 0.0000 73. (0.00016) RY ( 6) 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 74. (0.00008) RY ( 7) O 4 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 75. (0.00006) RY ( 8) O 4 s( 14.60%)p 0.52( 7.53%)d 5.33( 77.87%) 76. (0.00000) RY ( 9) O 4 s( 85.06%)p 0.01( 0.46%)d 0.17( 14.47%) 77. (0.00000) RY (10) O 4 s( 10.59%)p 0.18( 1.95%)d 8.26( 87.46%) 78. (0.01607) RY ( 1) C 5 s( 16.19%)p 5.17( 83.74%)d 0.00( 0.07%) 0.0000 0.0631 0.3897 0.0778 0.0000 0.0000 0.0391 -0.8294 0.0229 -0.3840 0.0000 0.0000 0.0096 -0.0221 0.0105 79. (0.01000) RY ( 2) C 5 s( 2.43%)p24.79( 60.33%)d15.30( 37.24%) 0.0000 0.0160 0.1547 -0.0124 0.0000 0.0000 -0.0256 0.3853 0.0604 -0.6712 0.0000 0.0000 0.4105 0.2899 0.3461 80. (0.00299) RY ( 3) C 5 s( 16.41%)p 1.24( 20.37%)d 3.85( 63.22%) 0.0000 0.0012 0.4001 0.0633 0.0000 0.0000 0.0363 0.3299 0.0023 -0.3060 0.0000 0.0000 -0.7783 -0.1110 -0.1188 81. (0.00285) RY ( 4) C 5 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0000 -0.0419 0.0721 0.0000 0.0000 0.0000 0.0000 0.9964 0.0121 0.0000 0.0000 0.0000 82. (0.00178) RY ( 5) C 5 s( 31.96%)p 0.81( 25.81%)d 1.32( 42.23%) 0.0000 -0.0075 0.5284 -0.2009 0.0000 0.0000 0.0367 -0.0086 0.0237 0.5060 0.0000 0.0000 -0.0799 0.4079 0.4996 83. (0.00084) RY ( 6) C 5 s( 0.00%)p 1.00( 5.21%)d18.21( 94.79%) 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.2272 0.0000 0.0000 0.0000 0.0000 0.0037 0.9736 0.0000 0.0000 0.0000 84. (0.00031) RY ( 7) C 5 s( 51.34%)p 0.04( 2.00%)d 0.91( 46.66%) 0.0000 0.0057 -0.4411 0.5646 0.0000 0.0000 0.0063 -0.1349 -0.0153 -0.0398 0.0000 0.0000 -0.3278 0.1111 0.5889 85. (0.00015) RY ( 8) C 5 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0287 0.9707 0.0000 0.0000 0.0000 0.0000 -0.0718 0.2274 0.0000 0.0000 0.0000 86. (0.00006) RY ( 9) C 5 s( 66.69%)p 0.12( 7.81%)d 0.38( 25.49%) 87. (0.00000) RY (10) C 5 s( 15.17%)p 0.01( 0.20%)d 5.58( 84.63%) 88. (0.00142) RY ( 1) O 6 s( 2.81%)p34.39( 96.64%)d 0.19( 0.55%) 0.0000 0.0051 0.1533 0.0676 0.0000 0.0000 -0.0046 -0.4953 -0.0091 0.8491 0.0000 0.0000 -0.0209 0.0444 0.0554 89. (0.00069) RY ( 2) O 6 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0140 0.9975 0.0000 0.0000 0.0000 0.0000 0.0603 -0.0347 0.0000 0.0000 0.0000 90. (0.00050) RY ( 3) O 6 s( 74.90%)p 0.31( 22.88%)d 0.03( 2.21%) 0.0000 0.0079 0.8642 0.0459 0.0000 0.0000 -0.0219 -0.3215 -0.0034 -0.3535 0.0000 0.0000 0.0029 0.1467 -0.0244 91. (0.00006) RY ( 4) O 6 s( 39.71%)p 0.51( 20.24%)d 1.01( 40.05%) 92. (0.00004) RY ( 5) O 6 s( 14.03%)p 3.43( 48.19%)d 2.69( 37.77%) 93. (0.00002) RY ( 6) O 6 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 94. (0.00002) RY ( 7) O 6 s( 2.33%)p 1.97( 4.58%)d39.96( 93.09%) 95. (0.00000) RY ( 8) O 6 s( 48.88%)p 0.16( 7.84%)d 0.89( 43.28%) 96. (0.00000) RY ( 9) O 6 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 97. (0.00000) RY (10) O 6 s( 17.36%)p 0.01( 0.24%)d 4.75( 82.40%) 98. (0.00142) RY ( 1) O 7 s( 2.81%)p34.39( 96.64%)d 0.19( 0.55%) 0.0000 0.0051 0.1533 0.0676 0.0000 0.0000 0.0046 0.4953 -0.0091 0.8491 0.0000 0.0000 0.0209 0.0444 0.0554 99. (0.00069) RY ( 2) O 7 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0140 0.9975 0.0000 0.0000 0.0000 0.0000 -0.0603 -0.0347 0.0000 0.0000 0.0000 100. (0.00050) RY ( 3) O 7 s( 74.90%)p 0.31( 22.88%)d 0.03( 2.21%) 0.0000 0.0079 0.8642 0.0459 0.0000 0.0000 0.0219 0.3215 -0.0034 -0.3535 0.0000 0.0000 -0.0029 0.1467 -0.0244 101. (0.00006) RY ( 4) O 7 s( 39.71%)p 0.51( 20.24%)d 1.01( 40.05%) 102. (0.00004) RY ( 5) O 7 s( 14.03%)p 3.43( 48.19%)d 2.69( 37.77%) 103. (0.00002) RY ( 6) O 7 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 104. (0.00002) RY ( 7) O 7 s( 2.33%)p 1.97( 4.58%)d39.96( 93.09%) 105. (0.00000) RY ( 8) O 7 s( 48.88%)p 0.16( 7.84%)d 0.89( 43.28%) 106. (0.00000) RY ( 9) O 7 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 107. (0.00000) RY (10) O 7 s( 17.36%)p 0.01( 0.24%)d 4.75( 82.40%) 108. (0.00054) RY ( 1) H 8 s(100.00%) -0.0020 1.0000 109. (0.00054) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) O 4 -- -- 90.5 180.0 -- -- -- -- 10. LP ( 1) O 6 -- -- 65.4 90.0 -- -- -- -- 11. LP ( 2) O 6 -- -- 158.5 90.0 -- -- -- -- 12. LP ( 1) O 7 -- -- 65.4 270.0 -- -- -- -- 13. LP ( 2) O 7 -- -- 158.5 270.0 -- -- -- -- 14. BD ( 1) C 1- C 2 90.0 270.0 94.6 270.0 4.6 94.6 90.0 4.6 15. BD ( 2) C 1- C 2 90.0 270.0 89.6 181.0 89.0 89.6 179.0 89.0 16. BD ( 1) C 1- C 5 18.1 90.0 21.5 90.0 3.4 167.1 270.0 5.2 18. BD ( 1) C 2- C 3 18.1 270.0 21.5 270.0 3.4 167.1 90.0 5.2 20. BD ( 1) C 3- O 4 54.3 90.0 50.0 90.0 4.3 123.5 270.0 2.2 21. BD ( 1) C 3- O 7 68.4 270.0 67.3 270.0 1.1 -- -- -- 22. BD ( 2) C 3- O 7 68.4 270.0 89.5 358.3 88.2 90.2 179.4 89.4 23. BD ( 1) O 4- C 5 125.7 90.0 123.5 90.0 2.2 50.0 270.0 4.3 24. BD ( 1) C 5- O 6 68.4 90.0 67.3 90.0 1.1 -- -- -- 25. BD ( 2) C 5- O 6 68.4 90.0 89.5 178.3 88.2 90.2 180.6 89.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 4 28. BD*( 1) C 1- C 5 3.83 0.91 0.053 8. LP ( 1) O 4 30. BD*( 1) C 2- C 3 3.83 0.91 0.053 8. LP ( 1) O 4 33. BD*( 1) C 3- O 7 1.20 1.15 0.033 8. LP ( 1) O 4 36. BD*( 1) C 5- O 6 1.20 1.15 0.033 8. LP ( 1) O 4 59. RY ( 2) C 3 1.58 1.94 0.049 8. LP ( 1) O 4 60. RY ( 3) C 3 0.51 2.51 0.032 8. LP ( 1) O 4 79. RY ( 2) C 5 1.58 1.94 0.049 8. LP ( 1) O 4 80. RY ( 3) C 5 0.51 2.51 0.032 9. LP ( 2) O 4 34. BD*( 2) C 3- O 7 37.97 0.33 0.101 9. LP ( 2) O 4 37. BD*( 2) C 5- O 6 37.97 0.33 0.101 9. LP ( 2) O 4 61. RY ( 4) C 3 1.42 2.45 0.053 9. LP ( 2) O 4 65. RY ( 8) C 3 0.64 0.98 0.022 9. LP ( 2) O 4 81. RY ( 4) C 5 1.42 2.45 0.053 9. LP ( 2) O 4 85. RY ( 8) C 5 0.64 0.98 0.022 10. LP ( 1) O 6 28. BD*( 1) C 1- C 5 2.53 0.95 0.044 10. LP ( 1) O 6 35. BD*( 1) O 4- C 5 0.84 0.86 0.024 10. LP ( 1) O 6 78. RY ( 1) C 5 12.71 1.33 0.116 10. LP ( 1) O 6 91. RY ( 4) O 6 0.64 2.93 0.039 11. LP ( 2) O 6 28. BD*( 1) C 1- C 5 20.80 0.66 0.104 11. LP ( 2) O 6 35. BD*( 1) O 4- C 5 40.80 0.57 0.136 11. LP ( 2) O 6 79. RY ( 2) C 5 2.69 1.68 0.060 11. LP ( 2) O 6 80. RY ( 3) C 5 1.71 2.25 0.055 11. LP ( 2) O 6 82. RY ( 5) C 5 0.84 1.84 0.035 11. LP ( 2) O 6 94. RY ( 7) O 6 0.86 2.36 0.040 12. LP ( 1) O 7 30. BD*( 1) C 2- C 3 2.53 0.95 0.044 12. LP ( 1) O 7 32. BD*( 1) C 3- O 4 0.84 0.86 0.024 12. LP ( 1) O 7 58. RY ( 1) C 3 12.71 1.33 0.116 12. LP ( 1) O 7 101. RY ( 4) O 7 0.64 2.93 0.039 13. LP ( 2) O 7 30. BD*( 1) C 2- C 3 20.80 0.66 0.104 13. LP ( 2) O 7 32. BD*( 1) C 3- O 4 40.80 0.57 0.136 13. LP ( 2) O 7 59. RY ( 2) C 3 2.69 1.68 0.060 13. LP ( 2) O 7 60. RY ( 3) C 3 1.71 2.25 0.055 13. LP ( 2) O 7 62. RY ( 5) C 3 0.84 1.84 0.035 13. LP ( 2) O 7 104. RY ( 7) O 7 0.86 2.36 0.040 14. BD ( 1) C 1- C 2 28. BD*( 1) C 1- C 5 0.54 1.05 0.021 14. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 9 1.87 1.12 0.041 14. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.54 1.05 0.021 14. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 8 1.87 1.12 0.041 14. BD ( 1) C 1- C 2 32. BD*( 1) C 3- O 4 0.50 0.96 0.020 14. BD ( 1) C 1- C 2 33. BD*( 1) C 3- O 7 2.99 1.28 0.055 14. BD ( 1) C 1- C 2 35. BD*( 1) O 4- C 5 0.50 0.96 0.020 14. BD ( 1) C 1- C 2 36. BD*( 1) C 5- O 6 2.99 1.28 0.055 15. BD ( 2) C 1- C 2 34. BD*( 2) C 3- O 7 20.20 0.31 0.071 15. BD ( 2) C 1- C 2 37. BD*( 2) C 5- O 6 20.20 0.31 0.071 15. BD ( 2) C 1- C 2 63. RY ( 6) C 3 0.63 2.15 0.033 15. BD ( 2) C 1- C 2 83. RY ( 6) C 5 0.63 2.15 0.033 16. BD ( 1) C 1- C 5 26. BD*( 1) C 1- C 2 0.80 1.24 0.028 16. BD ( 1) C 1- C 5 30. BD*( 1) C 2- C 3 0.97 1.00 0.028 16. BD ( 1) C 1- C 5 31. BD*( 1) C 2- H 8 4.62 1.07 0.063 16. BD ( 1) C 1- C 5 33. BD*( 1) C 3- O 7 0.62 1.24 0.025 16. BD ( 1) C 1- C 5 48. RY ( 1) C 2 1.53 1.81 0.047 16. BD ( 1) C 1- C 5 88. RY ( 1) O 6 1.33 1.81 0.044 17. BD ( 1) C 1- H 9 26. BD*( 1) C 1- C 2 1.20 1.16 0.033 17. BD ( 1) C 1- H 9 30. BD*( 1) C 2- C 3 2.25 0.93 0.041 17. BD ( 1) C 1- H 9 35. BD*( 1) O 4- C 5 2.23 0.84 0.039 17. BD ( 1) C 1- H 9 48. RY ( 1) C 2 0.85 1.74 0.034 17. BD ( 1) C 1- H 9 78. RY ( 1) C 5 0.50 1.31 0.023 18. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.80 1.24 0.028 18. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 5 0.97 1.00 0.028 18. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 9 4.62 1.07 0.063 18. BD ( 1) C 2- C 3 36. BD*( 1) C 5- O 6 0.62 1.24 0.025 18. BD ( 1) C 2- C 3 38. RY ( 1) C 1 1.53 1.81 0.047 18. BD ( 1) C 2- C 3 98. RY ( 1) O 7 1.33 1.81 0.044 19. BD ( 1) C 2- H 8 26. BD*( 1) C 1- C 2 1.20 1.16 0.033 19. BD ( 1) C 2- H 8 28. BD*( 1) C 1- C 5 2.25 0.93 0.041 19. BD ( 1) C 2- H 8 32. BD*( 1) C 3- O 4 2.23 0.84 0.039 19. BD ( 1) C 2- H 8 38. RY ( 1) C 1 0.85 1.74 0.034 19. BD ( 1) C 2- H 8 58. RY ( 1) C 3 0.50 1.31 0.023 20. BD ( 1) C 3- O 4 31. BD*( 1) C 2- H 8 1.04 1.24 0.032 20. BD ( 1) C 3- O 4 36. BD*( 1) C 5- O 6 3.60 1.41 0.064 20. BD ( 1) C 3- O 4 82. RY ( 5) C 5 1.07 2.36 0.045 21. BD ( 1) C 3- O 7 30. BD*( 1) C 2- C 3 0.57 1.34 0.025 21. BD ( 1) C 3- O 7 35. BD*( 1) O 4- C 5 0.86 1.25 0.029 22. BD ( 2) C 3- O 7 27. BD*( 2) C 1- C 2 4.98 0.41 0.040 23. BD ( 1) O 4- C 5 29. BD*( 1) C 1- H 9 1.04 1.24 0.032 23. BD ( 1) O 4- C 5 33. BD*( 1) C 3- O 7 3.60 1.41 0.064 23. BD ( 1) O 4- C 5 62. RY ( 5) C 3 1.07 2.36 0.045 24. BD ( 1) C 5- O 6 28. BD*( 1) C 1- C 5 0.57 1.34 0.025 24. BD ( 1) C 5- O 6 32. BD*( 1) C 3- O 4 0.86 1.25 0.029 25. BD ( 2) C 5- O 6 27. BD*( 2) C 1- C 2 4.98 0.41 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H2O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25777 2. CR ( 1) C 2 2.00000 -10.25777 3. CR ( 1) C 3 2.00000 -10.35452 4. CR ( 1) O 4 2.00000 -19.22788 5. CR ( 1) C 5 2.00000 -10.35452 6. CR ( 1) O 6 2.00000 -19.18042 7. CR ( 1) O 7 2.00000 -19.18042 8. LP ( 1) O 4 1.96390 -0.54282 28(v),30(v),59(v),79(v) 33(v),36(v),60(v),80(v) 9. LP ( 2) O 4 1.75527 -0.35178 34(v),37(v),61(v),81(v) 65(v),85(v) 10. LP ( 1) O 6 1.97781 -0.57620 78(v),28(v),35(v),91(g) 11. LP ( 2) O 6 1.82864 -0.28771 35(v),28(v),79(v),80(v) 94(g),82(v) 12. LP ( 1) O 7 1.97781 -0.57620 58(v),30(v),32(v),101(g) 13. LP ( 2) O 7 1.82864 -0.28771 32(v),30(v),59(v),60(v) 104(g),62(v) 14. BD ( 1) C 1- C 2 1.98268 -0.67898 33(v),36(v),29(g),31(g) 28(g),30(g),32(v),35(v) 15. BD ( 2) C 1- C 2 1.86004 -0.32773 34(v),37(v),63(v),83(v) 16. BD ( 1) C 1- C 5 1.98308 -0.63184 31(v),48(v),88(v),30(v) 26(g),33(r) 17. BD ( 1) C 1- H 9 1.98402 -0.55535 30(v),35(v),26(g),48(v) 78(v) 18. BD ( 1) C 2- C 3 1.98308 -0.63184 29(v),38(v),98(v),28(v) 26(g),36(r) 19. BD ( 1) C 2- H 8 1.98402 -0.55535 28(v),32(v),26(g),38(v) 58(v) 20. BD ( 1) C 3- O 4 1.98755 -0.80623 36(v),82(v),31(v) 21. BD ( 1) C 3- O 7 1.99708 -0.96879 35(v),30(g) 22. BD ( 2) C 3- O 7 1.96771 -0.41674 27(v) 23. BD ( 1) O 4- C 5 1.98755 -0.80623 33(v),62(v),29(v) 24. BD ( 1) C 5- O 6 1.99708 -0.96879 32(v),28(g) 25. BD ( 2) C 5- O 6 1.96771 -0.41674 27(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00945 0.60365 27. BD*( 2) C 1- C 2 0.04497 -0.00750 28. BD*( 1) C 1- C 5 0.07215 0.37059 29. BD*( 1) C 1- H 9 0.01437 0.43748 30. BD*( 1) C 2- C 3 0.07215 0.37059 31. BD*( 1) C 2- H 8 0.01437 0.43748 32. BD*( 1) C 3- O 4 0.12238 0.28330 33. BD*( 1) C 3- O 7 0.01399 0.60517 34. BD*( 2) C 3- O 7 0.19657 -0.01778 35. BD*( 1) O 4- C 5 0.12238 0.28330 36. BD*( 1) C 5- O 6 0.01399 0.60517 37. BD*( 2) C 5- O 6 0.19657 -0.01778 38. RY ( 1) C 1 0.00308 1.18160 39. RY ( 2) C 1 0.00181 0.77650 40. RY ( 3) C 1 0.00049 1.27091 41. RY ( 4) C 1 0.00041 1.03469 42. RY ( 5) C 1 0.00016 2.14659 43. RY ( 6) C 1 0.00006 1.49857 44. RY ( 7) C 1 0.00004 1.63085 45. RY ( 8) C 1 0.00003 3.13257 46. RY ( 9) C 1 0.00002 2.86596 47. RY (10) C 1 0.00001 2.19322 48. RY ( 1) C 2 0.00308 1.18160 49. RY ( 2) C 2 0.00181 0.77650 50. RY ( 3) C 2 0.00049 1.27091 51. RY ( 4) C 2 0.00041 1.03469 52. RY ( 5) C 2 0.00016 2.14659 53. RY ( 6) C 2 0.00006 1.49857 54. RY ( 7) C 2 0.00004 1.63085 55. RY ( 8) C 2 0.00003 3.13257 56. RY ( 9) C 2 0.00002 2.86596 57. RY (10) C 2 0.00001 2.19322 58. RY ( 1) C 3 0.01607 0.75504 59. RY ( 2) C 3 0.01000 1.39396 60. RY ( 3) C 3 0.00299 1.96470 61. RY ( 4) C 3 0.00285 2.10221 62. RY ( 5) C 3 0.00178 1.55358 63. RY ( 6) C 3 0.00084 1.82183 64. RY ( 7) C 3 0.00031 1.87743 65. RY ( 8) C 3 0.00015 0.63109 66. RY ( 9) C 3 0.00006 3.55927 67. RY (10) C 3 0.00000 2.29754 68. RY ( 1) O 4 0.00127 1.89659 69. RY ( 2) O 4 0.00096 1.13403 70. RY ( 3) O 4 0.00077 0.99004 71. RY ( 4) O 4 0.00057 1.75400 72. RY ( 5) O 4 0.00018 2.22025 73. RY ( 6) O 4 0.00016 1.87386 74. RY ( 7) O 4 0.00008 1.82476 75. RY ( 8) O 4 0.00006 2.22161 76. RY ( 9) O 4 0.00000 3.59214 77. RY (10) O 4 0.00000 2.41365 78. RY ( 1) C 5 0.01607 0.75504 79. RY ( 2) C 5 0.01000 1.39396 80. RY ( 3) C 5 0.00299 1.96470 81. RY ( 4) C 5 0.00285 2.10221 82. RY ( 5) C 5 0.00178 1.55358 83. RY ( 6) C 5 0.00084 1.82183 84. RY ( 7) C 5 0.00031 1.87743 85. RY ( 8) C 5 0.00015 0.63109 86. RY ( 9) C 5 0.00006 3.55927 87. RY (10) C 5 0.00000 2.29754 88. RY ( 1) O 6 0.00142 1.18173 89. RY ( 2) O 6 0.00069 0.98905 90. RY ( 3) O 6 0.00050 2.41056 91. RY ( 4) O 6 0.00006 2.34985 92. RY ( 5) O 6 0.00004 1.46946 93. RY ( 6) O 6 0.00002 1.78167 94. RY ( 7) O 6 0.00002 2.06738 95. RY ( 8) O 6 0.00000 2.78442 96. RY ( 9) O 6 0.00000 1.97740 97. RY (10) O 6 0.00000 2.52931 98. RY ( 1) O 7 0.00142 1.18173 99. RY ( 2) O 7 0.00069 0.98905 100. RY ( 3) O 7 0.00050 2.41056 101. RY ( 4) O 7 0.00006 2.34985 102. RY ( 5) O 7 0.00004 1.46946 103. RY ( 6) O 7 0.00002 1.78167 104. RY ( 7) O 7 0.00002 2.06738 105. RY ( 8) O 7 0.00000 2.78442 106. RY ( 9) O 7 0.00000 1.97740 107. RY (10) O 7 0.00000 2.52931 108. RY ( 1) H 8 0.00054 0.52179 109. RY ( 1) H 9 0.00054 0.52179 ------------------------------- Total Lewis 49.01367 ( 98.0273%) Valence non-Lewis 0.89334 ( 1.7867%) Rydberg non-Lewis 0.09299 ( 0.1860%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 2 6 2 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1634661 words of 99952127 available 23 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 27 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 3.80 kcal/mol for reference 2 Delocalization list threshold set to 3.80 kcal/mol for reference 3 Reference 1: rho*=0.98633, f(w)=0.93296 converged after 36 iterations Reference 2: rho*=1.46681, f(w)=0.93129 converged after 57 iterations Reference 3: rho*=1.46681, f(w)=0.93129 converged after 57 iterations Multi-ref( 3): D(W)=0.06041, F(W)=0.04854 converged after 201 iterations 2 reference structures have low weight (<35.0% of 29.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.98633 0.04937 0.93296 0.96116 0.96116 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 0 1 2. C 2 0 1 0 0 0 0 1 0 3. C 0 1 0 1 0 0 2 0 0 4. O 0 0 1 2 1 0 0 0 0 5. C 1 0 0 1 0 2 0 0 0 6. O 0 0 0 0 2 2 0 0 0 7. O 0 0 2 0 0 0 2 0 0 8. H 0 1 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 52.97 2 (2) 6.84 C 3- O 4, ( C 3- O 7), ( O 4), O 7 3 (2) 6.84 O 4- C 5, ( C 5- O 6), ( O 4), O 6 4 6.27 ( O 4- C 5), C 5- O 6, O 4, ( O 6) 5 6.27 ( C 3- O 4), C 3- O 7, O 4, ( O 7) 6 (2) 3.74 ( C 1- C 2), C 2- C 3, ( C 3- O 7), O 7 7 (2) 3.74 ( C 1- C 2), C 1- C 5, ( C 5- O 6), O 6 8 (2) 3.30 ( C 1- C 5), C 5- O 6, C 1, ( O 6) 9 (2) 3.30 ( C 2- C 3), C 3- O 7, C 2, ( O 7) 10 1.25 ( C 1- C 2), C 2- C 3, ( C 3- O 7), C 1 11 1.25 ( C 1- C 2), C 1- C 5, ( C 5- O 6), C 2 12 0.63 C 1- C 2, ( C 1- C 5), ( C 2- H 8), H 8 13 0.63 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 14 0.34 ( C 1- C 5), O 4- C 5, C 1, ( O 4) 15 0.34 ( C 2- C 3), C 3- O 4, C 2, ( O 4) 16 0.31 ( C 1- C 2), ( C 1- H 9), C 1, C 2 17 0.31 ( C 1- C 2), ( C 2- H 8), C 1, C 2 18 0.23 ( C 3- O 4), O 4- C 5, ( C 5- O 6), O 6 19 0.23 C 3- O 4, ( C 3- O 7), ( O 4- C 5), O 7 20 0.16 C 1- C 5, ( C 1- H 9), ( O 4- C 5), O 4 21 0.16 C 2- C 3, ( C 2- H 8), ( C 3- O 4), O 4 22 0.16 C 2- C 3, ( C 2- H 8), ( C 3- O 4), H 8 23 0.16 C 1- C 5, ( C 1- H 9), ( O 4- C 5), H 9 24 0.16 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 25 0.16 C 1- C 2, ( C 1- C 5), ( C 2- H 8), C 5 26 0.13 ( C 1- C 2), ( C 1- H 9), C 1, H 9 27 0.13 ( C 1- C 2), ( C 2- H 8), C 2, H 8 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0564 1.9071 0.0000 0.0000 1.0088 0.0000 0.0000 0.0000 0.9845 c --- 1.8915 0.0000 0.0000 0.9291 0.0000 0.0000 0.0000 0.7143 i --- 0.0156 0.0000 0.0000 0.0797 0.0000 0.0000 0.0000 0.2703 2. C t 1.9071 0.0564 1.0088 0.0000 0.0000 0.0000 0.0000 0.9845 0.0000 c 1.8915 --- 0.9291 0.0000 0.0000 0.0000 0.0000 0.7143 0.0000 i 0.0156 --- 0.0797 0.0000 0.0000 0.0000 0.0000 0.2703 0.0000 3. C t 0.0000 1.0088 0.0016 1.0059 0.0000 0.0000 1.9752 0.0000 0.0000 c 0.0000 0.9291 --- 0.5777 0.0000 0.0000 1.2833 0.0000 0.0000 i 0.0000 0.0797 --- 0.4282 0.0000 0.0000 0.6919 0.0000 0.0000 4. O t 0.0000 0.0000 1.0059 1.9850 1.0059 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5777 --- 0.5777 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4282 --- 0.4282 0.0000 0.0000 0.0000 0.0000 5. C t 1.0088 0.0000 0.0000 1.0059 0.0016 1.9752 0.0000 0.0000 0.0000 c 0.9291 0.0000 0.0000 0.5777 --- 1.2833 0.0000 0.0000 0.0000 i 0.0797 0.0000 0.0000 0.4282 --- 0.6919 0.0000 0.0000 0.0000 6. O t 0.0000 0.0000 0.0000 0.0000 1.9752 2.0124 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2833 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6919 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 1.9752 0.0000 0.0000 0.0000 2.0124 0.0000 0.0000 c 0.0000 0.0000 1.2833 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.6919 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 c 0.0000 0.7143 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 c 0.7143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9004 3.5348 0.3656 2. C 3.9004 3.5348 0.3656 3. C 3.9899 2.7901 1.1998 4. O 2.0118 1.1554 0.8564 5. C 3.9899 2.7901 1.1998 6. O 1.9752 1.2833 0.6919 7. O 1.9752 1.2833 0.6919 8. H 0.9845 0.7143 0.2703 9. H 0.9845 0.7143 0.2703 $NRTSTR STR ! Wgt = 52.97% LONE 4 2 6 2 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END END $END Maximum scratch memory used by NBO was 1782449 words Maximum scratch memory used by G09NBO was 68641 words Read Unf file /scratch/webmo-13362/41260/Gau-9844.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H2O3 maleic anhydride NAtoms= 9 NBasis= 109 NBsUse= 109 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -379.289544544 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C4H2O3\BESSELMAN\26-Nov-2016\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H2O3 maleic anhydride\\0,1\C\C,1,1.335352\C,2,1.49138037,1,108.1415 656\O,3,1.393846409,2,107.5498894,1,0.,0\C,1,1.49138037,2,108.1415656, 3,0.,0\O,5,1.197783984,1,129.7459031,2,180.,0\O,3,1.197783984,2,129.74 59031,1,180.,0\H,2,1.082240084,1,129.8200296,5,180.,0\H,1,1.082240084, 2,129.8200296,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-379.28 95445\RMSD=2.125e-09\Dipole=-1.6019582,0.,0.\Quadrupole=3.0756087,2.27 23945,-5.3480032,0.,0.,0.\PG=C02V [C2(O1),SGV(C4H2O2)]\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 37.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:35:50 2016.