Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485865/Gau-17172.inp" -scrdir="/scratch/webmo-13362/485865/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17173. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #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; -------- C2O4(-2) -------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 1.57269 B2 1.27335 B3 1.27335 B4 1.27335 B5 1.27335 A1 117.10572 A2 117.10572 A3 117.10572 A4 117.10572 D1 180. D2 -90.01644 D3 89.98356 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 1.572686 3 8 0 1.133492 0.000000 2.152866 4 8 0 -1.133492 0.000000 2.152866 5 8 0 -0.000325 1.133492 -0.580180 6 8 0 0.000325 -1.133492 -0.580180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572686 0.000000 3 O 2.433030 1.273347 0.000000 4 O 2.433030 1.273347 2.266984 0.000000 5 O 1.273347 2.433030 3.168578 3.168345 0.000000 6 O 1.273347 2.433030 3.168345 3.168578 2.266984 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.786343 2 6 0 -0.000000 -0.000000 0.786343 3 8 0 -0.801385 0.801615 1.366523 4 8 0 0.801385 -0.801615 1.366523 5 8 0 -0.801385 -0.801615 -1.366523 6 8 0 0.801385 0.801615 -1.366523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1480618 2.8812352 2.8808478 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2983475277 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+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= 90 RedAO= T EigKep= 5.04D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. 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) = -377.014662608 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.67689 -18.67689 -18.67689 -18.67689 -9.85697 Alpha occ. eigenvalues -- -9.85682 -0.61220 -0.58432 -0.51267 -0.51267 Alpha occ. eigenvalues -- -0.17612 -0.05131 -0.02059 -0.00202 -0.00202 Alpha occ. eigenvalues -- 0.03959 0.03960 0.11107 0.15539 0.16499 Alpha occ. eigenvalues -- 0.17767 0.17767 0.21188 Alpha virt. eigenvalues -- 0.47063 0.47066 0.64288 0.70503 0.78879 Alpha virt. eigenvalues -- 0.82255 0.82257 0.98025 0.99187 0.99189 Alpha virt. eigenvalues -- 1.02021 1.08391 1.08392 1.12314 1.22320 Alpha virt. eigenvalues -- 1.26159 1.26661 1.28509 1.28511 1.34050 Alpha virt. eigenvalues -- 1.39931 1.43339 1.43361 1.43361 1.52033 Alpha virt. eigenvalues -- 1.52036 1.55033 1.84569 1.86016 1.89765 Alpha virt. eigenvalues -- 1.90877 1.90884 1.91219 2.15093 2.16693 Alpha virt. eigenvalues -- 2.16707 2.23886 2.23888 2.25966 2.26140 Alpha virt. eigenvalues -- 2.32103 2.33503 2.33504 2.35078 2.38356 Alpha virt. eigenvalues -- 2.42220 2.42228 2.62115 2.73052 2.73053 Alpha virt. eigenvalues -- 2.75623 3.02655 3.16261 3.16339 3.19380 Alpha virt. eigenvalues -- 3.19381 3.31423 3.34250 3.34259 3.50197 Alpha virt. eigenvalues -- 3.56646 4.23537 4.35572 4.47707 4.47724 Alpha virt. eigenvalues -- 4.52509 4.96443 Molecular Orbital Coefficients: 1 2 3 4 5 (B3)--O (B2)--O (B1)--O (A)--O (A)--O Eigenvalues -- -18.67689 -18.67689 -18.67689 -18.67689 -9.85697 1 1 C 1S 0.00000 0.00000 0.00005 0.00004 0.70202 2 2S 0.00000 0.00000 -0.00023 0.00066 0.03357 3 2PX -0.00013 0.00010 0.00000 0.00000 0.00000 4 2PY -0.00010 0.00013 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00013 -0.00001 -0.00056 6 3S 0.00000 0.00000 0.00030 -0.00374 -0.00216 7 3PX 0.00166 -0.00222 0.00000 0.00000 0.00000 8 3PY 0.00222 -0.00166 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00285 0.00127 -0.00112 10 4XX 0.00000 0.00000 0.00028 -0.00017 -0.00635 11 4YY 0.00000 0.00000 0.00028 -0.00017 -0.00635 12 4ZZ 0.00000 0.00000 0.00010 -0.00009 -0.00669 13 4XY 0.00000 0.00000 0.00018 -0.00025 0.00061 14 4XZ -0.00018 0.00014 0.00000 0.00000 0.00000 15 4YZ -0.00014 0.00018 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00005 0.00004 0.70202 17 2S 0.00000 0.00000 0.00023 0.00066 0.03357 18 2PX -0.00013 -0.00010 0.00000 0.00000 0.00000 19 2PY 0.00010 0.00013 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00013 0.00001 0.00056 21 3S 0.00000 0.00000 -0.00030 -0.00374 -0.00216 22 3PX 0.00166 0.00222 0.00000 0.00000 0.00000 23 3PY -0.00222 -0.00166 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00285 -0.00127 0.00112 25 4XX 0.00000 0.00000 -0.00028 -0.00017 -0.00635 26 4YY 0.00000 0.00000 -0.00028 -0.00017 -0.00635 27 4ZZ 0.00000 0.00000 -0.00010 -0.00009 -0.00669 28 4XY 0.00000 0.00000 0.00018 0.00025 -0.00061 29 4XZ 0.00018 0.00014 0.00000 0.00000 0.00000 30 4YZ -0.00014 -0.00018 0.00000 0.00000 0.00000 31 3 O 1S 0.49637 0.49637 0.49640 0.49638 -0.00010 32 2S 0.01276 0.01276 0.01292 0.01280 0.00002 33 2PX 0.00026 0.00026 0.00025 0.00025 -0.00003 34 2PY -0.00026 -0.00026 -0.00025 -0.00025 0.00003 35 2PZ -0.00014 -0.00014 -0.00023 -0.00019 0.00013 36 3S 0.00700 0.00700 0.00616 0.00679 -0.00062 37 3PX 0.00046 0.00041 0.00051 0.00061 -0.00077 38 3PY -0.00041 -0.00046 -0.00051 -0.00061 0.00077 39 3PZ -0.00056 -0.00056 0.00012 -0.00027 0.00002 40 4XX -0.00398 -0.00401 -0.00393 -0.00400 -0.00017 41 4YY -0.00401 -0.00398 -0.00393 -0.00400 -0.00017 42 4ZZ -0.00403 -0.00403 -0.00397 -0.00399 0.00001 43 4XY -0.00009 -0.00009 -0.00008 -0.00006 0.00023 44 4XZ -0.00002 -0.00006 -0.00004 -0.00008 0.00013 45 4YZ 0.00006 0.00002 0.00004 0.00008 -0.00013 46 4 O 1S -0.49637 -0.49637 0.49640 0.49638 -0.00010 47 2S -0.01276 -0.01276 0.01292 0.01280 0.00002 48 2PX 0.00026 0.00026 -0.00025 -0.00025 0.00003 49 2PY -0.00026 -0.00026 0.00025 0.00025 -0.00003 50 2PZ 0.00014 0.00014 -0.00023 -0.00019 0.00013 51 3S -0.00700 -0.00700 0.00616 0.00679 -0.00062 52 3PX 0.00046 0.00041 -0.00051 -0.00061 0.00077 53 3PY -0.00041 -0.00046 0.00051 0.00061 -0.00077 54 3PZ 0.00056 0.00056 0.00012 -0.00027 0.00002 55 4XX 0.00398 0.00401 -0.00393 -0.00400 -0.00017 56 4YY 0.00401 0.00398 -0.00393 -0.00400 -0.00017 57 4ZZ 0.00403 0.00403 -0.00397 -0.00399 0.00001 58 4XY 0.00009 0.00009 -0.00008 -0.00006 0.00023 59 4XZ -0.00002 -0.00006 0.00004 0.00008 -0.00013 60 4YZ 0.00006 0.00002 -0.00004 -0.00008 0.00013 61 5 O 1S 0.49637 -0.49637 -0.49640 0.49638 -0.00010 62 2S 0.01276 -0.01276 -0.01292 0.01280 0.00002 63 2PX 0.00026 -0.00026 -0.00025 0.00025 -0.00003 64 2PY 0.00026 -0.00026 -0.00025 0.00025 -0.00003 65 2PZ 0.00014 -0.00014 -0.00023 0.00019 -0.00013 66 3S 0.00700 -0.00700 -0.00616 0.00679 -0.00062 67 3PX 0.00046 -0.00041 -0.00051 0.00061 -0.00077 68 3PY 0.00041 -0.00046 -0.00051 0.00061 -0.00077 69 3PZ 0.00056 -0.00056 0.00012 0.00027 -0.00002 70 4XX -0.00398 0.00401 0.00393 -0.00400 -0.00017 71 4YY -0.00401 0.00398 0.00393 -0.00400 -0.00017 72 4ZZ -0.00403 0.00403 0.00397 -0.00399 0.00001 73 4XY 0.00009 -0.00009 -0.00008 0.00006 -0.00023 74 4XZ 0.00002 -0.00006 -0.00004 0.00008 -0.00013 75 4YZ 0.00006 -0.00002 -0.00004 0.00008 -0.00013 76 6 O 1S -0.49637 0.49637 -0.49640 0.49638 -0.00010 77 2S -0.01276 0.01276 -0.01292 0.01280 0.00002 78 2PX 0.00026 -0.00026 0.00025 -0.00025 0.00003 79 2PY 0.00026 -0.00026 0.00025 -0.00025 0.00003 80 2PZ -0.00014 0.00014 -0.00023 0.00019 -0.00013 81 3S -0.00700 0.00700 -0.00616 0.00679 -0.00062 82 3PX 0.00046 -0.00041 0.00051 -0.00061 0.00077 83 3PY 0.00041 -0.00046 0.00051 -0.00061 0.00077 84 3PZ -0.00056 0.00056 0.00012 0.00027 -0.00002 85 4XX 0.00398 -0.00401 0.00393 -0.00400 -0.00017 86 4YY 0.00401 -0.00398 0.00393 -0.00400 -0.00017 87 4ZZ 0.00403 -0.00403 0.00397 -0.00399 0.00001 88 4XY -0.00009 0.00009 -0.00008 0.00006 -0.00023 89 4XZ 0.00002 -0.00006 0.00004 -0.00008 0.00013 90 4YZ 0.00006 -0.00002 0.00004 -0.00008 0.00013 6 7 8 9 10 (B1)--O (A)--O (B1)--O (B2)--O (B3)--O Eigenvalues -- -9.85682 -0.61220 -0.58432 -0.51267 -0.51267 1 1 C 1S 0.70227 -0.10261 0.08820 0.00000 0.00000 2 2S 0.03418 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0.00000 85 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 86 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4ZZ -0.00000 0.00000 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 61 62 63 64 65 61 5 O 1S 2.07779 62 2S -0.04083 0.47965 63 2PX 0.00000 0.00000 0.62235 64 2PY 0.00000 0.00000 -0.00000 0.62235 65 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.73257 66 3S -0.04219 0.44610 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.22275 -0.00000 -0.00000 68 3PY 0.00000 0.00000 -0.00000 0.22274 -0.00000 69 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.26905 70 4XX -0.00036 -0.00560 0.00000 0.00000 0.00000 71 4YY -0.00036 -0.00560 0.00000 0.00000 0.00000 72 4ZZ -0.00034 -0.00692 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 78 2PX 0.00000 -0.00001 0.00001 -0.00007 -0.00000 79 2PY 0.00000 -0.00001 -0.00007 0.00001 -0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00000 0.00006 -0.00109 -0.00110 -0.00000 82 3PX 0.00003 -0.00064 0.00090 -0.00542 -0.00000 83 3PY 0.00003 -0.00064 -0.00542 0.00090 -0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00042 85 4XX -0.00000 0.00000 0.00001 0.00001 -0.00000 86 4YY -0.00000 0.00000 0.00001 0.00001 -0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00001 0.00001 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 66 67 68 69 70 66 3S 0.81226 67 3PX 0.00000 0.32543 68 3PY 0.00000 -0.00000 0.32540 69 3PZ 0.00000 -0.00000 -0.00000 0.39860 70 4XX -0.01302 0.00000 0.00000 0.00000 0.00191 71 4YY -0.01302 0.00000 0.00000 0.00000 0.00007 72 4ZZ -0.01374 0.00000 0.00000 0.00000 0.00013 73 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 O 1S -0.00000 0.00003 0.00003 0.00000 -0.00000 77 2S 0.00006 -0.00064 -0.00064 0.00000 0.00000 78 2PX -0.00109 0.00090 -0.00542 0.00000 0.00001 79 2PY -0.00110 -0.00542 0.00090 0.00000 0.00001 80 2PZ -0.00000 -0.00000 -0.00000 0.00042 -0.00000 81 3S 0.00131 -0.00671 -0.00671 -0.00000 -0.00009 82 3PX -0.00671 0.00421 -0.02770 0.00000 0.00015 83 3PY -0.00671 -0.02770 0.00421 -0.00000 -0.00004 84 3PZ 0.00000 -0.00000 0.00000 0.00454 -0.00000 85 4XX -0.00009 0.00015 -0.00004 -0.00000 0.00000 86 4YY -0.00009 -0.00004 0.00015 -0.00000 0.00001 87 4ZZ 0.00010 0.00007 0.00007 -0.00000 -0.00000 88 4XY -0.00014 0.00003 0.00003 0.00000 0.00001 89 4XZ 0.00000 0.00000 -0.00000 0.00005 -0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00005 -0.00000 71 72 73 74 75 71 4YY 0.00191 72 4ZZ 0.00013 0.00113 73 4XY 0.00000 0.00000 0.00078 74 4XZ -0.00000 0.00000 0.00000 0.00066 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 76 6 O 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 77 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00001 -0.00000 0.00000 79 2PY 0.00001 0.00000 0.00001 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00009 0.00010 -0.00014 -0.00000 -0.00000 82 3PX -0.00004 0.00007 0.00003 -0.00000 0.00000 83 3PY 0.00015 0.00007 0.00003 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 0.00005 0.00005 85 4XX 0.00001 -0.00000 0.00001 0.00000 0.00000 86 4YY 0.00000 -0.00000 0.00001 -0.00000 0.00000 87 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 88 4XY 0.00001 0.00000 0.00001 -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 76 77 78 79 80 76 6 O 1S 2.07779 77 2S -0.04083 0.47965 78 2PX 0.00000 0.00000 0.62235 79 2PY 0.00000 0.00000 -0.00000 0.62235 80 2PZ 0.00000 0.00000 -0.00000 0.00000 0.73257 81 3S -0.04219 0.44610 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.22275 -0.00000 -0.00000 83 3PY 0.00000 0.00000 -0.00000 0.22274 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 0.26905 85 4XX -0.00036 -0.00560 0.00000 0.00000 0.00000 86 4YY -0.00036 -0.00560 0.00000 0.00000 0.00000 87 4ZZ -0.00034 -0.00692 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 81 82 83 84 85 81 3S 0.81226 82 3PX 0.00000 0.32543 83 3PY 0.00000 -0.00000 0.32540 84 3PZ 0.00000 -0.00000 0.00000 0.39860 85 4XX -0.01302 0.00000 0.00000 0.00000 0.00191 86 4YY -0.01302 0.00000 0.00000 0.00000 0.00007 87 4ZZ -0.01374 0.00000 0.00000 0.00000 0.00013 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 86 87 88 89 90 86 4YY 0.00191 87 4ZZ 0.00013 0.00113 88 4XY 0.00000 0.00000 0.00078 89 4XZ -0.00000 0.00000 -0.00000 0.00066 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.72180 3 2PX 0.58776 4 2PY 0.58782 5 2PZ 0.72023 6 3S 0.36453 7 3PX 0.18071 8 3PY 0.18061 9 3PZ 0.16331 10 4XX -0.00132 11 4YY -0.00131 12 4ZZ 0.01073 13 4XY 0.02060 14 4XZ 0.02231 15 4YZ 0.02232 16 2 C 1S 1.99207 17 2S 0.72180 18 2PX 0.58776 19 2PY 0.58782 20 2PZ 0.72023 21 3S 0.36453 22 3PX 0.18071 23 3PY 0.18061 24 3PZ 0.16331 25 4XX -0.00132 26 4YY -0.00131 27 4ZZ 0.01073 28 4XY 0.02060 29 4XZ 0.02231 30 4YZ 0.02232 31 3 O 1S 1.99253 32 2S 0.88081 33 2PX 0.91988 34 2PY 0.91989 35 2PZ 1.04660 36 3S 1.04203 37 3PX 0.61980 38 3PY 0.61976 39 3PZ 0.69312 40 4XX -0.00908 41 4YY -0.00908 42 4ZZ -0.01478 43 4XY 0.00497 44 4XZ 0.00375 45 4YZ 0.00375 46 4 O 1S 1.99253 47 2S 0.88081 48 2PX 0.91988 49 2PY 0.91989 50 2PZ 1.04660 51 3S 1.04203 52 3PX 0.61980 53 3PY 0.61976 54 3PZ 0.69312 55 4XX -0.00908 56 4YY -0.00908 57 4ZZ -0.01478 58 4XY 0.00497 59 4XZ 0.00375 60 4YZ 0.00375 61 5 O 1S 1.99253 62 2S 0.88081 63 2PX 0.91988 64 2PY 0.91989 65 2PZ 1.04660 66 3S 1.04203 67 3PX 0.61980 68 3PY 0.61976 69 3PZ 0.69312 70 4XX -0.00908 71 4YY -0.00908 72 4ZZ -0.01478 73 4XY 0.00497 74 4XZ 0.00375 75 4YZ 0.00375 76 6 O 1S 1.99253 77 2S 0.88081 78 2PX 0.91988 79 2PY 0.91989 80 2PZ 1.04660 81 3S 1.04203 82 3PX 0.61980 83 3PY 0.61976 84 3PZ 0.69312 85 4XX -0.00908 86 4YY -0.00908 87 4ZZ -0.01478 88 4XY 0.00497 89 4XZ 0.00375 90 4YZ 0.00375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574028 0.279016 -0.082646 -0.082646 0.442199 0.442199 2 C 0.279016 4.574028 0.442199 0.442199 -0.082646 -0.082646 3 O -0.082646 0.442199 8.441464 -0.091263 0.002085 0.002086 4 O -0.082646 0.442199 -0.091263 8.441464 0.002086 0.002085 5 O 0.442199 -0.082646 0.002085 0.002086 8.441464 -0.091263 6 O 0.442199 -0.082646 0.002086 0.002085 -0.091263 8.441464 Mulliken charges: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 Electronic spatial extent (au): = 493.8281 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1110 YY= -43.1167 ZZ= -57.8485 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9144 YY= 4.9087 ZZ= -9.8231 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 13.3582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.6435 YYYY= -126.7046 ZZZZ= -390.0146 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -46.4578 XXZZ= -92.9883 YYZZ= -93.0072 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.062983475277D+02 E-N=-1.322594204290D+03 KE= 3.741919874304D+02 Symmetry A KE= 1.122023584109D+02 Symmetry B1 KE= 1.090673108566D+02 Symmetry B2 KE= 7.646112303292D+01 Symmetry B3 KE= 7.646119513002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B3)--O -18.676895 29.029107 2 (B2)--O -18.676895 29.029106 3 (B1)--O -18.676888 29.030299 4 (A)--O -18.676887 29.029306 5 (A)--O -9.856969 15.885698 6 (B1)--O -9.856818 15.892507 7 (A)--O -0.612201 2.418384 8 (B1)--O -0.584319 2.607270 9 (B2)--O -0.512672 2.815797 10 (B3)--O -0.512666 2.815841 11 (A)--O -0.176124 1.970042 12 (B1)--O -0.051312 2.520784 13 (A)--O -0.020593 2.119259 14 (B2)--O -0.002019 2.071586 15 (B3)--O -0.002018 2.071407 16 (B3)--O 0.039590 1.890635 17 (B2)--O 0.039599 1.890526 18 (B1)--O 0.111072 2.147188 19 (A)--O 0.155393 2.253296 20 (B1)--O 0.164990 2.335608 21 (B2)--O 0.177666 2.423547 22 (B3)--O 0.177674 2.423608 23 (A)--O 0.211883 2.425194 24 (B3)--V 0.470629 2.262929 25 (B2)--V 0.470662 2.262954 26 (B1)--V 0.642883 2.596552 27 (A)--V 0.705035 2.005710 28 (B1)--V 0.788793 2.183176 29 (B2)--V 0.822549 2.006062 30 (B3)--V 0.822573 2.005819 31 (B1)--V 0.980253 2.744912 32 (B3)--V 0.991867 2.160704 33 (B2)--V 0.991887 2.160744 34 (A)--V 1.020207 3.212106 35 (B2)--V 1.083914 3.028086 36 (B3)--V 1.083920 3.028292 37 (A)--V 1.123138 2.525289 38 (B1)--V 1.223198 2.539088 39 (B1)--V 1.261592 2.863430 40 (A)--V 1.266606 2.751400 41 (B2)--V 1.285089 2.839468 42 (B3)--V 1.285113 2.839462 43 (A)--V 1.340504 3.630443 44 (B1)--V 1.399306 3.601007 45 (B1)--V 1.433388 3.183582 46 (B2)--V 1.433609 3.447607 47 (B3)--V 1.433614 3.447708 48 (B2)--V 1.520332 3.384968 49 (B3)--V 1.520361 3.385053 50 (A)--V 1.550331 2.842224 51 (A)--V 1.845687 2.584141 52 (A)--V 1.860159 2.552908 53 (B1)--V 1.897652 2.686200 54 (B3)--V 1.908773 2.921364 55 (B2)--V 1.908841 2.921438 56 (B1)--V 1.912185 2.746376 57 (A)--V 2.150929 2.925869 58 (B3)--V 2.166928 2.964944 59 (B2)--V 2.167067 2.965343 60 (B2)--V 2.238860 3.044023 61 (B3)--V 2.238878 3.044369 62 (B1)--V 2.259655 2.827057 63 (A)--V 2.261402 2.832240 64 (B1)--V 2.321026 3.372769 65 (B3)--V 2.335028 3.159432 66 (B2)--V 2.335037 3.159602 67 (A)--V 2.350784 3.731119 68 (B1)--V 2.383562 3.099256 69 (B3)--V 2.422199 3.203658 70 (B2)--V 2.422276 3.203828 71 (A)--V 2.621146 3.732948 72 (B2)--V 2.730521 3.648277 73 (B3)--V 2.730534 3.648223 74 (B1)--V 2.756229 3.952888 75 (A)--V 3.026550 3.789420 76 (B1)--V 3.162608 3.964521 77 (A)--V 3.163388 4.313234 78 (B3)--V 3.193804 4.750710 79 (B2)--V 3.193815 4.750540 80 (B1)--V 3.314233 4.768858 81 (B2)--V 3.342499 4.940460 82 (B3)--V 3.342587 4.940307 83 (A)--V 3.501966 4.900262 84 (B1)--V 3.566463 4.920945 85 (B1)--V 4.235369 10.057725 86 (A)--V 4.355720 10.714857 87 (B3)--V 4.477071 10.856380 88 (B2)--V 4.477241 10.856660 89 (A)--V 4.525095 10.005706 90 (B1)--V 4.964432 10.491302 Total kinetic energy from orbitals= 3.741919874304D+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: C2O4(-2) Storage needed: 24744 in NPA, 32721 in NBO ( 104857372 available) GSVD: LWork= 5220 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99954 -9.74826 2 C 1 S Val( 2S) 0.83134 0.26452 3 C 1 S Ryd( 3S) 0.00901 1.48570 4 C 1 S Ryd( 4S) 0.00056 4.03209 5 C 1 px Val( 2p) 0.74488 0.40217 6 C 1 px Ryd( 3p) 0.01518 1.06539 7 C 1 py Val( 2p) 0.74486 0.40221 8 C 1 py Ryd( 3p) 0.01519 1.06544 9 C 1 pz Val( 2p) 0.93338 0.39768 10 C 1 pz Ryd( 3p) 0.01133 1.13320 11 C 1 dxy Ryd( 3d) 0.00161 2.82904 12 C 1 dxz Ryd( 3d) 0.00220 2.64528 13 C 1 dyz Ryd( 3d) 0.00220 2.64542 14 C 1 dx2y2 Ryd( 3d) 0.00385 2.48479 15 C 1 dz2 Ryd( 3d) 0.00327 2.75487 16 C 2 S Cor( 1S) 1.99954 -9.74826 17 C 2 S Val( 2S) 0.83134 0.26452 18 C 2 S Ryd( 3S) 0.00901 1.48570 19 C 2 S Ryd( 4S) 0.00056 4.03209 20 C 2 px Val( 2p) 0.74488 0.40217 21 C 2 px Ryd( 3p) 0.01518 1.06539 22 C 2 py Val( 2p) 0.74486 0.40221 23 C 2 py Ryd( 3p) 0.01519 1.06544 24 C 2 pz Val( 2p) 0.93338 0.39768 25 C 2 pz Ryd( 3p) 0.01133 1.13320 26 C 2 dxy Ryd( 3d) 0.00161 2.82904 27 C 2 dxz Ryd( 3d) 0.00220 2.64528 28 C 2 dyz Ryd( 3d) 0.00220 2.64542 29 C 2 dx2y2 Ryd( 3d) 0.00385 2.48479 30 C 2 dz2 Ryd( 3d) 0.00327 2.75487 31 O 3 S Cor( 1S) 1.99982 -18.43968 32 O 3 S Val( 2S) 1.73171 -0.45128 33 O 3 S Ryd( 3S) 0.00123 1.98897 34 O 3 S Ryd( 4S) 0.00023 3.84358 35 O 3 px Val( 2p) 1.63774 0.16771 36 O 3 px Ryd( 3p) 0.00091 1.52365 37 O 3 py Val( 2p) 1.63776 0.16770 38 O 3 py Ryd( 3p) 0.00091 1.52370 39 O 3 pz Val( 2p) 1.82498 0.17326 40 O 3 pz Ryd( 3p) 0.00122 1.56077 41 O 3 dxy Ryd( 3d) 0.00061 2.82216 42 O 3 dxz Ryd( 3d) 0.00076 2.61393 43 O 3 dyz Ryd( 3d) 0.00076 2.61409 44 O 3 dx2y2 Ryd( 3d) 0.00145 2.47896 45 O 3 dz2 Ryd( 3d) 0.00072 2.53325 46 O 4 S Cor( 1S) 1.99982 -18.43968 47 O 4 S Val( 2S) 1.73171 -0.45128 48 O 4 S Ryd( 3S) 0.00123 1.98897 49 O 4 S Ryd( 4S) 0.00023 3.84358 50 O 4 px Val( 2p) 1.63774 0.16771 51 O 4 px Ryd( 3p) 0.00091 1.52365 52 O 4 py Val( 2p) 1.63776 0.16770 53 O 4 py Ryd( 3p) 0.00091 1.52370 54 O 4 pz Val( 2p) 1.82498 0.17326 55 O 4 pz Ryd( 3p) 0.00122 1.56077 56 O 4 dxy Ryd( 3d) 0.00061 2.82216 57 O 4 dxz Ryd( 3d) 0.00076 2.61393 58 O 4 dyz Ryd( 3d) 0.00076 2.61409 59 O 4 dx2y2 Ryd( 3d) 0.00145 2.47896 60 O 4 dz2 Ryd( 3d) 0.00072 2.53325 61 O 5 S Cor( 1S) 1.99982 -18.43968 62 O 5 S Val( 2S) 1.73171 -0.45128 63 O 5 S Ryd( 3S) 0.00123 1.98897 64 O 5 S Ryd( 4S) 0.00023 3.84358 65 O 5 px Val( 2p) 1.63774 0.16771 66 O 5 px Ryd( 3p) 0.00091 1.52365 67 O 5 py Val( 2p) 1.63776 0.16770 68 O 5 py Ryd( 3p) 0.00091 1.52370 69 O 5 pz Val( 2p) 1.82498 0.17326 70 O 5 pz Ryd( 3p) 0.00122 1.56077 71 O 5 dxy Ryd( 3d) 0.00061 2.82216 72 O 5 dxz Ryd( 3d) 0.00076 2.61393 73 O 5 dyz Ryd( 3d) 0.00076 2.61409 74 O 5 dx2y2 Ryd( 3d) 0.00145 2.47896 75 O 5 dz2 Ryd( 3d) 0.00072 2.53325 76 O 6 S Cor( 1S) 1.99982 -18.43968 77 O 6 S Val( 2S) 1.73171 -0.45128 78 O 6 S Ryd( 3S) 0.00123 1.98897 79 O 6 S Ryd( 4S) 0.00023 3.84358 80 O 6 px Val( 2p) 1.63774 0.16771 81 O 6 px Ryd( 3p) 0.00091 1.52365 82 O 6 py Val( 2p) 1.63776 0.16770 83 O 6 py Ryd( 3p) 0.00091 1.52370 84 O 6 pz Val( 2p) 1.82498 0.17326 85 O 6 pz Ryd( 3p) 0.00122 1.56077 86 O 6 dxy Ryd( 3d) 0.00061 2.82216 87 O 6 dxz Ryd( 3d) 0.00076 2.61393 88 O 6 dyz Ryd( 3d) 0.00076 2.61409 89 O 6 dx2y2 Ryd( 3d) 0.00145 2.47896 90 O 6 dz2 Ryd( 3d) 0.00072 2.53325 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.68158 1.99954 3.25447 0.06441 5.31842 C 2 0.68158 1.99954 3.25447 0.06441 5.31842 O 3 -0.84079 1.99982 6.83219 0.00879 8.84079 O 4 -0.84079 1.99982 6.83219 0.00879 8.84079 O 5 -0.84079 1.99982 6.83219 0.00879 8.84079 O 6 -0.84079 1.99982 6.83219 0.00879 8.84079 ======================================================================= * Total * -2.00000 11.99834 33.83770 0.16396 46.00000 Natural Population -------------------------------------------------------- Core 11.99834 ( 99.9861% of 12) Valence 33.83770 ( 99.5227% of 34) Natural Minimal Basis 45.83604 ( 99.6436% of 46) Natural Rydberg Basis 0.16396 ( 0.3564% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.83)2p( 2.42)3S( 0.01)3p( 0.04)3d( 0.01) C 2 [core]2S( 0.83)2p( 2.42)3S( 0.01)3p( 0.04)3d( 0.01) O 3 [core]2S( 1.73)2p( 5.10) O 4 [core]2S( 1.73)2p( 5.10) O 5 [core]2S( 1.73)2p( 5.10) O 6 [core]2S( 1.73)2p( 5.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.80898 2.19102 6 10 0 7 7 5 0.44 2(2) 1.90 44.04128 1.95872 6 9 0 8 7 5 0.44 3(3) 1.90 43.80898 2.19102 6 10 0 7 7 5 0.44 4(4) 1.90 43.80898 2.19102 6 10 0 7 7 5 0.44 5(5) 1.90 44.04128 1.95872 6 9 0 8 7 5 0.44 6(1) 1.80 44.69558 1.30442 6 7 0 10 2 3 0.44 7(2) 1.80 44.69558 1.30442 6 7 0 10 2 3 0.44 8(1) 1.70 44.69558 1.30442 6 7 0 10 2 3 0.44 9(2) 1.70 44.69558 1.30442 6 7 0 10 2 3 0.44 10(1) 1.60 43.94766 2.05234 6 5 0 12 0 3 0.44 11(2) 1.60 43.94766 2.05234 6 5 0 12 0 3 0.44 12(1) 1.50 43.94766 2.05234 6 5 0 12 0 3 0.44 13(2) 1.50 43.94766 2.05234 6 5 0 12 0 3 0.44 14(1) 1.80 44.69558 1.30442 6 7 0 10 2 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99833 ( 99.986% of 12) Valence Lewis 32.69725 ( 96.168% of 34) ================== ============================ Total Lewis 44.69558 ( 97.164% of 46) ----------------------------------------------------- Valence non-Lewis 1.17897 ( 2.563% of 46) Rydberg non-Lewis 0.12545 ( 0.273% of 46) ================== ============================ Total non-Lewis 1.30442 ( 2.836% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5851 0.0459 0.0019 -0.0000 0.0000 0.0000 -0.0000 0.8091 -0.0086 -0.0064 0.0000 -0.0000 0.0000 0.0260 ( 50.00%) 0.7071* C 2 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5851 0.0459 0.0019 -0.0000 0.0000 -0.0000 0.0000 -0.8091 0.0086 0.0064 -0.0000 -0.0000 0.0000 0.0260 2. (1.99697) BD ( 1) C 1 - O 5 ( 33.57%) 0.5794* C 1 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) -0.0001 0.5716 -0.0401 -0.0049 -0.4974 -0.0433 -0.4977 -0.0433 -0.4109 -0.0441 0.0257 0.0244 0.0244 -0.0000 -0.0123 ( 66.43%) 0.8151* O 5 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) 0.0000 0.6257 -0.0198 0.0038 0.4889 0.0109 0.4886 0.0109 0.3598 0.0070 0.0156 0.0135 0.0135 0.0000 -0.0069 3. (1.99697) BD ( 1) C 1 - O 6 ( 33.57%) 0.5794* C 1 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) 0.0001 -0.5716 0.0401 0.0049 -0.4973 -0.0433 -0.4978 -0.0433 0.4109 0.0441 -0.0257 0.0244 0.0244 0.0000 0.0123 ( 66.43%) 0.8151* O 6 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) -0.0000 -0.6257 0.0198 -0.0038 0.4888 0.0109 0.4886 0.0109 -0.3598 -0.0070 -0.0156 0.0135 0.0135 -0.0000 0.0069 4. (1.99475) BD ( 2) C 1 - O 6 ( 23.54%) 0.4852* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0001 0.0000 0.0000 -0.7051 0.0366 0.7045 -0.0366 0.0001 0.0000 -0.0000 0.0187 -0.0187 -0.0560 0.0000 ( 76.46%) 0.8744* O 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 -0.0002 0.0000 -0.0000 -0.7067 -0.0025 0.7067 0.0025 -0.0001 -0.0000 0.0000 -0.0115 0.0115 0.0303 0.0000 5. (1.99697) BD ( 1) C 2 - O 3 ( 33.57%) 0.5794* C 2 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) -0.0001 0.5716 -0.0401 -0.0049 -0.4974 -0.0433 0.4977 0.0433 0.4109 0.0441 -0.0257 -0.0244 0.0244 -0.0000 -0.0123 ( 66.43%) 0.8151* O 3 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) 0.0000 0.6257 -0.0198 0.0038 0.4889 0.0109 -0.4886 -0.0109 -0.3598 -0.0070 -0.0156 -0.0135 0.0135 0.0000 -0.0069 6. (1.99697) BD ( 1) C 2 - O 4 ( 33.57%) 0.5794* C 2 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) 0.0001 -0.5716 0.0401 0.0049 -0.4973 -0.0433 0.4978 0.0433 -0.4109 -0.0441 0.0257 -0.0244 0.0244 0.0000 0.0123 ( 66.43%) 0.8151* O 4 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) -0.0000 -0.6257 0.0198 -0.0038 0.4888 0.0109 -0.4886 -0.0109 0.3598 0.0070 0.0156 -0.0135 0.0135 -0.0000 0.0069 7. (1.99475) BD ( 2) C 2 - O 4 ( 23.54%) 0.4852* C 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) -0.0000 0.0001 -0.0000 -0.0000 0.7051 -0.0366 0.7045 -0.0366 0.0001 0.0000 -0.0000 0.0187 0.0187 0.0560 -0.0000 ( 76.46%) 0.8744* O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0002 -0.0000 0.0000 0.7067 0.0025 0.7067 0.0025 -0.0001 -0.0000 0.0000 -0.0115 -0.0115 -0.0303 -0.0000 8. (1.99954) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 9. (1.99954) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 10. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 11. (1.99981) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 12. (1.99981) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 13. (1.99981) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98067) LP ( 1) O 3 s( 60.83%)p 0.64( 39.17%)d 0.00( 0.01%) -0.0004 0.7798 0.0096 -0.0027 -0.3948 0.0018 0.3950 -0.0018 0.2824 -0.0012 0.0064 0.0034 -0.0034 0.0000 0.0015 15. (1.89043) LP ( 2) O 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0057 0.0031 -0.0020 0.3235 -0.0009 -0.3236 0.0009 0.8888 -0.0049 -0.0094 0.0106 -0.0106 -0.0000 -0.0176 16. (1.62078) LP ( 3) O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 0.0002 -0.0000 0.0000 -0.7067 0.0017 -0.7067 0.0017 -0.0001 -0.0000 0.0000 0.0117 0.0117 -0.0298 -0.0000 17. (1.98067) LP ( 1) O 4 s( 60.83%)p 0.64( 39.17%)d 0.00( 0.01%) -0.0004 0.7798 0.0096 -0.0027 0.3948 -0.0018 -0.3950 0.0018 0.2824 -0.0012 0.0064 -0.0034 0.0034 0.0000 0.0015 18. (1.89043) LP ( 2) O 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0057 0.0031 -0.0020 -0.3235 0.0009 0.3236 -0.0009 0.8888 -0.0049 -0.0094 -0.0106 0.0106 -0.0000 -0.0176 19. (1.98067) LP ( 1) O 5 s( 60.83%)p 0.64( 39.17%)d 0.00( 0.01%) -0.0004 0.7798 0.0096 -0.0027 -0.3948 0.0018 -0.3950 0.0018 -0.2824 0.0012 -0.0064 -0.0034 -0.0034 0.0000 0.0015 20. (1.89043) LP ( 2) O 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0057 0.0031 -0.0020 0.3235 -0.0009 0.3236 -0.0009 -0.8888 0.0049 0.0094 -0.0106 -0.0106 -0.0000 -0.0176 21. (1.62078) LP ( 3) O 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 0.0002 -0.0000 0.0000 -0.7067 0.0017 0.7067 -0.0017 0.0001 0.0000 -0.0000 -0.0117 0.0117 -0.0298 -0.0000 22. (1.98067) LP ( 1) O 6 s( 60.83%)p 0.64( 39.17%)d 0.00( 0.01%) -0.0004 0.7798 0.0096 -0.0027 0.3948 -0.0018 0.3950 -0.0018 -0.2824 0.0012 -0.0064 0.0034 0.0034 0.0000 0.0015 23. (1.89043) LP ( 2) O 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0057 0.0031 -0.0020 -0.3235 0.0009 -0.3236 0.0009 -0.8888 0.0049 0.0094 0.0106 0.0106 -0.0000 -0.0176 24. (0.02340) RY*( 1) C 1 s( 0.00%)p 1.00( 97.26%)d 0.03( 2.74%) -0.0000 0.0000 -0.0000 -0.0000 -0.0662 0.6941 -0.0662 0.6943 -0.0000 0.0000 0.0000 -0.1171 -0.1171 0.0000 -0.0000 25. (0.01588) RY*( 2) C 1 s( 30.97%)p 1.82( 56.36%)d 0.41( 12.67%) 0.0000 0.0559 0.5520 -0.0436 -0.0000 0.0000 0.0000 -0.0000 -0.0752 0.7470 -0.1576 -0.0000 0.0000 0.0001 0.3192 26. (0.00630) RY*( 3) C 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) -0.0000 0.0000 -0.0000 0.0000 -0.0383 0.0355 0.0382 -0.0355 -0.0000 -0.0000 0.0003 -0.0174 0.0174 0.9970 -0.0000 27. (0.00292) RY*( 4) C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 -0.0000 0.0000 -0.0000 0.0381 0.7052 -0.0381 -0.7050 0.0000 0.0000 -0.0000 -0.0167 0.0161 -0.0478 -0.0000 28. (0.00292) RY*( 5) C 1 s( 15.01%)p 0.37( 5.56%)d 5.29( 79.43%) 0.0000 -0.0035 -0.2261 0.3145 0.0000 0.0000 -0.0000 -0.0000 -0.0153 -0.2354 -0.5140 0.0000 -0.0000 0.0001 0.7281 29. (0.00234) RY*( 6) C 1 s( 0.00%)p 1.00( 2.98%)d32.55( 97.02%) 0.0000 0.0000 0.0000 -0.0000 0.0237 0.1200 0.0237 0.1195 -0.0000 0.0000 0.0000 0.6964 0.6966 0.0000 -0.0000 30. (0.00126) RY*( 7) C 1 s( 72.89%)p 0.36( 26.43%)d 0.01( 0.69%) 0.0000 -0.0121 0.7689 0.3708 0.0000 0.0000 -0.0000 -0.0000 -0.0385 -0.5126 0.0076 0.0000 -0.0000 -0.0000 -0.0826 31. (0.00035) RY*( 8) C 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) -0.0000 -0.0000 0.0000 0.0000 -0.0186 -0.0162 0.0186 0.0162 0.0000 -0.0000 -0.0000 -0.7065 0.7064 -0.0249 0.0000 32. (0.00008) RY*( 9) C 1 s( 74.48%)p 0.16( 11.90%)d 0.18( 13.62%) 33. (0.00005) RY*(10) C 1 s( 6.54%)p 0.02( 0.11%)d14.28( 93.36%) 34. (0.02340) RY*( 1) C 2 s( 0.00%)p 1.00( 97.26%)d 0.03( 2.74%) 0.0000 -0.0000 0.0000 0.0000 0.0662 -0.6941 -0.0662 0.6943 -0.0000 0.0000 0.0000 -0.1171 0.1171 -0.0000 0.0000 35. (0.01588) RY*( 2) C 2 s( 30.97%)p 1.82( 56.36%)d 0.41( 12.67%) 0.0000 0.0559 0.5520 -0.0436 -0.0000 0.0000 -0.0000 0.0000 0.0752 -0.7470 0.1576 0.0000 0.0000 0.0001 0.3192 36. (0.00630) RY*( 3) C 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) -0.0000 0.0000 -0.0000 0.0000 -0.0383 0.0355 -0.0382 0.0355 0.0000 0.0000 -0.0003 0.0174 0.0174 0.9970 -0.0000 37. (0.00292) RY*( 4) C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 -0.0000 0.0000 -0.0000 0.0381 0.7052 0.0381 0.7050 -0.0000 -0.0000 0.0000 0.0167 0.0161 -0.0478 -0.0000 38. (0.00292) RY*( 5) C 2 s( 15.01%)p 0.37( 5.56%)d 5.29( 79.43%) 0.0000 -0.0035 -0.2261 0.3145 0.0000 0.0000 0.0000 0.0000 0.0153 0.2354 0.5140 -0.0000 -0.0000 0.0001 0.7281 39. (0.00234) RY*( 6) C 2 s( 0.00%)p 1.00( 2.98%)d32.55( 97.02%) -0.0000 -0.0000 -0.0000 0.0000 -0.0237 -0.1200 0.0237 0.1195 -0.0000 0.0000 0.0000 0.6964 -0.6966 -0.0000 0.0000 40. (0.00126) RY*( 7) C 2 s( 72.89%)p 0.36( 26.43%)d 0.01( 0.69%) 0.0000 -0.0121 0.7689 0.3708 0.0000 0.0000 0.0000 0.0000 0.0385 0.5126 -0.0076 -0.0000 -0.0000 -0.0000 -0.0826 41. (0.00035) RY*( 8) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) -0.0000 -0.0000 0.0000 0.0000 -0.0186 -0.0162 -0.0186 -0.0162 -0.0000 0.0000 0.0000 0.7065 0.7064 -0.0249 0.0000 42. (0.00008) RY*( 9) C 2 s( 74.48%)p 0.16( 11.90%)d 0.18( 13.62%) 43. (0.00005) RY*(10) C 2 s( 6.54%)p 0.02( 0.11%)d14.28( 93.36%) 44. (0.00155) RY*( 1) O 3 s( 6.09%)p15.12( 92.08%)d 0.30( 1.83%) 0.0000 -0.0023 -0.0947 0.2279 -0.0027 0.3462 0.0027 -0.3464 0.0047 0.8252 -0.0465 0.0119 -0.0120 -0.0000 -0.1260 45. (0.00094) RY*( 2) O 3 s( 10.02%)p 8.77( 87.88%)d 0.21( 2.09%) 0.0000 0.0026 0.2966 0.1106 0.0040 0.5438 -0.0029 0.7585 -0.0026 0.0880 -0.0283 -0.0215 0.1080 0.0802 -0.0397 46. (0.00094) RY*( 3) O 3 s( 60.63%)p 0.54( 32.68%)d 0.11( 6.68%) 0.0000 0.0065 0.7296 0.2719 0.0082 -0.5290 -0.0087 -0.0004 -0.0063 0.2163 -0.0696 -0.1769 0.1418 -0.0326 -0.0977 47. (0.00008) RY*( 4) O 3 s( 20.22%)p 3.56( 71.92%)d 0.39( 7.86%) 48. (0.00001) RY*( 5) O 3 s( 88.40%)p 0.11( 10.00%)d 0.02( 1.60%) 49. (0.00001) RY*( 6) O 3 s( 0.25%)p 2.92( 0.72%)d99.99( 99.04%) 50. (0.00001) RY*( 7) O 3 s( 6.53%)p 0.21( 1.34%)d14.11( 92.13%) 51. (0.00001) RY*( 8) O 3 s( 5.88%)p 0.21( 1.26%)d15.81( 92.87%) 52. (0.00002) RY*( 9) O 3 s( 1.96%)p 0.79( 1.56%)d49.23( 96.48%) 53. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 54. (0.00155) RY*( 1) O 4 s( 6.09%)p15.12( 92.08%)d 0.30( 1.83%) 0.0000 -0.0023 -0.0947 0.2279 0.0027 -0.3461 -0.0027 0.3464 0.0047 0.8252 -0.0465 -0.0119 0.0120 -0.0000 -0.1260 55. (0.00099) RY*( 2) O 4 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) -0.0000 0.0000 0.0001 0.0001 0.0036 -0.7030 0.0036 -0.7029 -0.0000 0.0001 -0.0000 -0.0462 -0.0462 0.0863 -0.0000 56. (0.00094) RY*( 3) O 4 s( 70.65%)p 0.31( 21.75%)d 0.11( 7.59%) -0.0000 0.0070 0.7876 0.2935 -0.0091 0.2854 0.0091 -0.2852 -0.0069 0.2335 -0.0752 0.1720 -0.1720 -0.0000 -0.1054 57. (0.00008) RY*( 4) O 4 s( 20.22%)p 3.56( 71.92%)d 0.39( 7.86%) 58. (0.00002) RY*( 5) O 4 s( 89.41%)p 0.12( 10.39%)d 0.00( 0.20%) 59. (0.00001) RY*( 6) O 4 s( 0.28%)p 2.52( 0.71%)d99.99( 99.01%) 60. (0.00002) RY*( 7) O 4 s( 2.99%)p 0.57( 1.69%)d31.88( 95.32%) 61. (0.00001) RY*( 8) O 4 s( 4.80%)p 0.21( 1.00%)d19.64( 94.20%) 62. (0.00000) RY*( 9) O 4 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 63. (0.00001) RY*(10) O 4 s( 5.54%)p 0.19( 1.08%)d16.86( 93.38%) 64. (0.00155) RY*( 1) O 5 s( 6.09%)p15.12( 92.08%)d 0.30( 1.83%) -0.0000 -0.0023 -0.0947 0.2279 -0.0027 0.3462 -0.0027 0.3464 -0.0047 -0.8252 0.0465 -0.0119 -0.0120 -0.0000 -0.1260 65. (0.00094) RY*( 2) O 5 s( 10.02%)p 8.77( 87.88%)d 0.21( 2.09%) 0.0000 0.0026 0.2966 0.1106 0.0040 0.5438 0.0029 -0.7585 0.0026 -0.0880 0.0283 0.0215 0.1080 0.0802 -0.0397 66. (0.00094) RY*( 3) O 5 s( 60.63%)p 0.54( 32.68%)d 0.11( 6.68%) 0.0000 0.0065 0.7296 0.2719 0.0082 -0.5290 0.0087 0.0004 0.0063 -0.2163 0.0696 0.1769 0.1418 -0.0326 -0.0977 67. (0.00008) RY*( 4) O 5 s( 20.22%)p 3.56( 71.92%)d 0.39( 7.86%) 68. (0.00001) RY*( 5) O 5 s( 88.40%)p 0.11( 10.00%)d 0.02( 1.60%) 69. (0.00001) RY*( 6) O 5 s( 0.25%)p 2.92( 0.72%)d99.99( 99.04%) 70. (0.00001) RY*( 7) O 5 s( 6.53%)p 0.21( 1.34%)d14.11( 92.13%) 71. (0.00001) RY*( 8) O 5 s( 5.88%)p 0.21( 1.26%)d15.81( 92.87%) 72. (0.00002) RY*( 9) O 5 s( 1.96%)p 0.79( 1.56%)d49.23( 96.48%) 73. (0.00000) RY*(10) O 5 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 74. (0.00155) RY*( 1) O 6 s( 6.09%)p15.12( 92.08%)d 0.30( 1.83%) 0.0000 -0.0023 -0.0947 0.2279 0.0027 -0.3461 0.0027 -0.3464 -0.0047 -0.8252 0.0465 0.0119 0.0120 -0.0000 -0.1260 75. (0.00099) RY*( 2) O 6 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) -0.0000 0.0000 0.0001 0.0001 0.0036 -0.7030 -0.0036 0.7029 0.0000 -0.0001 0.0000 0.0462 -0.0462 0.0863 -0.0000 76. (0.00094) RY*( 3) O 6 s( 70.65%)p 0.31( 21.75%)d 0.11( 7.59%) -0.0000 0.0070 0.7876 0.2935 -0.0091 0.2854 -0.0091 0.2852 0.0069 -0.2335 0.0752 -0.1720 -0.1720 -0.0000 -0.1054 77. (0.00008) RY*( 4) O 6 s( 20.22%)p 3.56( 71.92%)d 0.39( 7.86%) 78. (0.00002) RY*( 5) O 6 s( 89.41%)p 0.12( 10.39%)d 0.00( 0.20%) 79. (0.00001) RY*( 6) O 6 s( 0.28%)p 2.52( 0.71%)d99.99( 99.01%) 80. (0.00002) RY*( 7) O 6 s( 2.99%)p 0.57( 1.69%)d31.88( 95.32%) 81. (0.00001) RY*( 8) O 6 s( 4.80%)p 0.21( 1.00%)d19.64( 94.20%) 82. (0.00000) RY*( 9) O 6 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 83. (0.00001) RY*(10) O 6 s( 5.54%)p 0.19( 1.08%)d16.86( 93.38%) 84. (0.14260) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5851 0.0459 0.0019 -0.0000 0.0000 0.0000 -0.0000 0.8091 -0.0086 -0.0064 0.0000 -0.0000 0.0000 0.0260 ( 50.00%) -0.7071* C 2 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5851 0.0459 0.0019 -0.0000 0.0000 -0.0000 0.0000 -0.8091 0.0086 0.0064 -0.0000 -0.0000 0.0000 0.0260 85. (0.05623) BD*( 1) C 1 - O 5 ( 66.43%) 0.8151* C 1 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) -0.0001 0.5716 -0.0401 -0.0049 -0.4974 -0.0433 -0.4977 -0.0433 -0.4109 -0.0441 0.0257 0.0244 0.0244 -0.0000 -0.0123 ( 33.57%) -0.5794* O 5 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) 0.0000 0.6257 -0.0198 0.0038 0.4889 0.0109 0.4886 0.0109 0.3598 0.0070 0.0156 0.0135 0.0135 0.0000 -0.0069 86. (0.05623) BD*( 1) C 1 - O 6 ( 66.43%) 0.8151* C 1 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) 0.0001 -0.5716 0.0401 0.0049 -0.4973 -0.0433 -0.4978 -0.0433 0.4109 0.0441 -0.0257 0.0244 0.0244 0.0000 0.0123 ( 33.57%) -0.5794* O 6 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) -0.0000 -0.6257 0.0198 -0.0038 0.4888 0.0109 0.4886 0.0109 -0.3598 -0.0070 -0.0156 0.0135 0.0135 -0.0000 0.0069 87. (0.40572) BD*( 2) C 1 - O 6 ( 76.46%) 0.8744* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0001 0.0000 0.0000 -0.7051 0.0366 0.7045 -0.0366 0.0001 0.0000 -0.0000 0.0187 -0.0187 -0.0560 0.0000 ( 23.54%) -0.4852* O 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 -0.0002 0.0000 -0.0000 -0.7067 -0.0025 0.7067 0.0025 -0.0001 -0.0000 0.0000 -0.0115 0.0115 0.0303 0.0000 88. (0.05623) BD*( 1) C 2 - O 3 ( 66.43%) 0.8151* C 2 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) -0.0001 0.5716 -0.0401 -0.0049 -0.4974 -0.0433 0.4977 0.0433 0.4109 0.0441 -0.0257 -0.0244 0.0244 -0.0000 -0.0123 ( 33.57%) -0.5794* O 3 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) 0.0000 0.6257 -0.0198 0.0038 0.4889 0.0109 -0.4886 -0.0109 -0.3598 -0.0070 -0.0156 -0.0135 0.0135 0.0000 -0.0069 89. (0.05623) BD*( 1) C 2 - O 4 ( 66.43%) 0.8151* C 2 s( 32.84%)p 2.04( 66.96%)d 0.01( 0.20%) 0.0001 -0.5716 0.0401 0.0049 -0.4973 -0.0433 0.4978 0.0433 -0.4109 -0.0441 0.0257 -0.0244 0.0244 0.0000 0.0123 ( 33.57%) -0.5794* O 4 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) -0.0000 -0.6257 0.0198 -0.0038 0.4888 0.0109 -0.4886 -0.0109 0.3598 0.0070 0.0156 -0.0135 0.0135 -0.0000 0.0069 90. (0.40572) BD*( 2) C 2 - O 4 ( 76.46%) 0.8744* C 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) -0.0000 0.0001 -0.0000 -0.0000 0.7051 -0.0366 0.7045 -0.0366 0.0001 0.0000 -0.0000 0.0187 0.0187 0.0560 -0.0000 ( 23.54%) -0.4852* O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0002 -0.0000 0.0000 0.7067 0.0025 0.7067 0.0025 -0.0001 -0.0000 0.0000 -0.0115 -0.0115 -0.0303 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - O 5 117.1 225.0 120.7 225.0 3.6 -- -- -- 3. BD ( 1) C 1 - O 6 117.1 45.0 120.7 45.0 3.6 -- -- -- 4. BD ( 2) C 1 - O 6 117.1 45.0 90.0 135.0 90.0 90.0 315.0 90.0 5. BD ( 1) C 2 - O 3 62.9 135.0 59.3 135.0 3.6 -- -- -- 6. BD ( 1) C 2 - O 4 62.9 315.0 59.3 315.0 3.6 -- -- -- 7. BD ( 2) C 2 - O 4 62.9 315.0 90.0 45.0 90.0 90.0 45.0 90.0 14. LP ( 1) O 3 -- -- 63.2 135.0 -- -- -- -- 15. LP ( 2) O 3 -- -- 27.3 315.0 -- -- -- -- 16. LP ( 3) O 3 -- -- 90.0 225.0 -- -- -- -- 17. LP ( 1) O 4 -- -- 63.2 315.0 -- -- -- -- 18. LP ( 2) O 4 -- -- 27.3 135.0 -- -- -- -- 19. LP ( 1) O 5 -- -- 116.8 225.0 -- -- -- -- 20. LP ( 2) O 5 -- -- 152.7 45.0 -- -- -- -- 21. LP ( 3) O 5 -- -- 90.0 135.0 -- -- -- -- 22. LP ( 1) O 6 -- -- 116.8 45.0 -- -- -- -- 23. LP ( 2) O 6 -- -- 152.7 225.0 -- -- -- -- 87. BD*( 2) C 1 - O 6 117.1 45.0 90.0 135.0 90.0 90.0 315.0 90.0 90. BD*( 2) C 2 - O 4 62.9 315.0 90.0 45.0 90.0 90.0 45.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 1) O 3 1.33 1.84 0.044 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) O 4 1.33 1.84 0.044 1. BD ( 1) C 1 - C 2 / 64. RY*( 1) O 5 1.33 1.84 0.044 1. BD ( 1) C 1 - C 2 / 74. RY*( 1) O 6 1.33 1.84 0.044 2. BD ( 1) C 1 - O 5 / 24. RY*( 1) C 1 0.90 1.68 0.035 3. BD ( 1) C 1 - O 6 / 24. RY*( 1) C 1 0.90 1.68 0.035 4. BD ( 2) C 1 - O 6 / 65. RY*( 2) O 5 0.55 1.47 0.025 4. BD ( 2) C 1 - O 6 / 87. BD*( 2) C 1 - O 6 1.72 0.35 0.025 4. BD ( 2) C 1 - O 6 / 88. BD*( 1) C 2 - O 3 1.51 0.88 0.033 4. BD ( 2) C 1 - O 6 / 89. BD*( 1) C 2 - O 4 1.51 0.88 0.033 5. BD ( 1) C 2 - O 3 / 34. RY*( 1) C 2 0.90 1.68 0.035 6. BD ( 1) C 2 - O 4 / 34. RY*( 1) C 2 0.90 1.68 0.035 7. BD ( 2) C 2 - O 4 / 45. RY*( 2) O 3 0.55 1.47 0.025 7. BD ( 2) C 2 - O 4 / 85. BD*( 1) C 1 - O 5 1.51 0.88 0.033 7. BD ( 2) C 2 - O 4 / 86. BD*( 1) C 1 - O 6 1.51 0.88 0.033 7. BD ( 2) C 2 - O 4 / 90. BD*( 2) C 2 - O 4 1.72 0.35 0.025 8. CR ( 1) C 1 / 35. RY*( 2) C 2 0.82 11.09 0.086 8. CR ( 1) C 1 / 40. RY*( 7) C 2 0.60 11.11 0.073 9. CR ( 1) C 2 / 25. RY*( 2) C 1 0.82 11.09 0.086 9. CR ( 1) C 2 / 30. RY*( 7) C 1 0.60 11.11 0.073 10. CR ( 1) O 3 / 34. RY*( 1) C 2 3.89 19.58 0.248 10. CR ( 1) O 3 / 35. RY*( 2) C 2 1.56 19.78 0.157 10. CR ( 1) O 3 / 89. BD*( 1) C 2 - O 4 0.58 19.40 0.096 11. CR ( 1) O 4 / 34. RY*( 1) C 2 3.89 19.58 0.248 11. CR ( 1) O 4 / 35. RY*( 2) C 2 1.56 19.78 0.157 11. CR ( 1) O 4 / 88. BD*( 1) C 2 - O 3 0.58 19.40 0.096 12. CR ( 1) O 5 / 24. RY*( 1) C 1 3.89 19.58 0.248 12. CR ( 1) O 5 / 25. RY*( 2) C 1 1.56 19.78 0.157 12. CR ( 1) O 5 / 86. BD*( 1) C 1 - O 6 0.58 19.40 0.096 13. CR ( 1) O 6 / 24. RY*( 1) C 1 3.89 19.58 0.248 13. CR ( 1) O 6 / 25. RY*( 2) C 1 1.56 19.78 0.157 13. CR ( 1) O 6 / 85. BD*( 1) C 1 - O 5 0.58 19.40 0.096 14. LP ( 1) O 3 / 34. RY*( 1) C 2 8.76 1.40 0.099 14. LP ( 1) O 3 / 35. RY*( 2) C 2 3.72 1.61 0.069 14. LP ( 1) O 3 / 38. RY*( 5) C 2 0.67 3.27 0.042 14. LP ( 1) O 3 / 84. BD*( 1) C 1 - C 2 1.52 1.04 0.037 14. LP ( 1) O 3 / 89. BD*( 1) C 2 - O 4 1.81 1.23 0.043 15. LP ( 2) O 3 / 35. RY*( 2) C 2 1.24 1.16 0.035 15. LP ( 2) O 3 / 38. RY*( 5) C 2 0.86 2.82 0.045 15. LP ( 2) O 3 / 39. RY*( 6) C 2 0.65 2.54 0.037 15. LP ( 2) O 3 / 84. BD*( 1) C 1 - C 2 16.01 0.59 0.088 15. LP ( 2) O 3 / 87. BD*( 2) C 1 - O 6 1.72 0.25 0.020 15. LP ( 2) O 3 / 89. BD*( 1) C 2 - O 4 18.82 0.78 0.109 16. LP ( 3) O 3 / 36. RY*( 3) C 2 2.83 2.29 0.080 16. LP ( 3) O 3 / 37. RY*( 4) C 2 0.54 0.85 0.021 16. LP ( 3) O 3 / 41. RY*( 8) C 2 0.52 2.33 0.034 16. LP ( 3) O 3 / 90. BD*( 2) C 2 - O 4 104.25 0.25 0.145 17. LP ( 1) O 4 / 34. RY*( 1) C 2 8.76 1.40 0.099 17. LP ( 1) O 4 / 35. RY*( 2) C 2 3.72 1.61 0.069 17. LP ( 1) O 4 / 38. RY*( 5) C 2 0.67 3.27 0.042 17. LP ( 1) O 4 / 84. BD*( 1) C 1 - C 2 1.52 1.04 0.037 17. LP ( 1) O 4 / 88. BD*( 1) C 2 - O 3 1.81 1.23 0.043 18. LP ( 2) O 4 / 35. RY*( 2) C 2 1.24 1.16 0.035 18. LP ( 2) O 4 / 38. RY*( 5) C 2 0.86 2.82 0.045 18. LP ( 2) O 4 / 39. RY*( 6) C 2 0.65 2.54 0.037 18. LP ( 2) O 4 / 84. BD*( 1) C 1 - C 2 16.01 0.59 0.088 18. LP ( 2) O 4 / 87. BD*( 2) C 1 - O 6 1.72 0.25 0.020 18. LP ( 2) O 4 / 88. BD*( 1) C 2 - O 3 18.82 0.78 0.109 19. LP ( 1) O 5 / 24. RY*( 1) C 1 8.76 1.40 0.099 19. LP ( 1) O 5 / 25. RY*( 2) C 1 3.72 1.61 0.069 19. LP ( 1) O 5 / 28. RY*( 5) C 1 0.67 3.27 0.042 19. LP ( 1) O 5 / 84. BD*( 1) C 1 - C 2 1.52 1.04 0.037 19. LP ( 1) O 5 / 86. BD*( 1) C 1 - O 6 1.81 1.23 0.043 20. LP ( 2) O 5 / 25. RY*( 2) C 1 1.24 1.16 0.035 20. LP ( 2) O 5 / 28. RY*( 5) C 1 0.86 2.82 0.045 20. LP ( 2) O 5 / 29. RY*( 6) C 1 0.65 2.54 0.037 20. LP ( 2) O 5 / 84. BD*( 1) C 1 - C 2 16.01 0.59 0.088 20. LP ( 2) O 5 / 86. BD*( 1) C 1 - O 6 18.82 0.78 0.109 20. LP ( 2) O 5 / 90. BD*( 2) C 2 - O 4 1.72 0.25 0.020 21. LP ( 3) O 5 / 26. RY*( 3) C 1 2.83 2.29 0.080 21. LP ( 3) O 5 / 27. RY*( 4) C 1 0.54 0.85 0.021 21. LP ( 3) O 5 / 31. RY*( 8) C 1 0.52 2.33 0.034 21. LP ( 3) O 5 / 87. BD*( 2) C 1 - O 6 104.25 0.25 0.145 22. LP ( 1) O 6 / 24. RY*( 1) C 1 8.76 1.40 0.099 22. LP ( 1) O 6 / 25. RY*( 2) C 1 3.72 1.61 0.069 22. LP ( 1) O 6 / 28. RY*( 5) C 1 0.67 3.27 0.042 22. LP ( 1) O 6 / 84. BD*( 1) C 1 - C 2 1.52 1.04 0.037 22. LP ( 1) O 6 / 85. BD*( 1) C 1 - O 5 1.81 1.23 0.043 23. LP ( 2) O 6 / 25. RY*( 2) C 1 1.24 1.16 0.035 23. LP ( 2) O 6 / 28. RY*( 5) C 1 0.86 2.82 0.045 23. LP ( 2) O 6 / 29. RY*( 6) C 1 0.65 2.54 0.037 23. LP ( 2) O 6 / 84. BD*( 1) C 1 - C 2 16.01 0.59 0.088 23. LP ( 2) O 6 / 85. BD*( 1) C 1 - O 5 18.82 0.78 0.109 23. LP ( 2) O 6 / 90. BD*( 2) C 2 - O 4 1.72 0.25 0.020 84. BD*( 1) C 1 - C 2 / 30. RY*( 7) C 1 2.43 0.59 0.126 84. BD*( 1) C 1 - C 2 / 40. RY*( 7) C 2 2.43 0.59 0.126 84. BD*( 1) C 1 - C 2 / 85. BD*( 1) C 1 - O 5 0.54 0.19 0.028 84. BD*( 1) C 1 - C 2 / 86. BD*( 1) C 1 - O 6 0.54 0.19 0.028 84. BD*( 1) C 1 - C 2 / 88. BD*( 1) C 2 - O 3 0.54 0.19 0.028 84. BD*( 1) C 1 - C 2 / 89. BD*( 1) C 2 - O 4 0.54 0.19 0.028 87. BD*( 2) C 1 - O 6 / 26. RY*( 3) C 1 2.48 2.04 0.140 87. BD*( 2) C 1 - O 6 / 65. RY*( 2) O 5 0.54 1.12 0.049 87. BD*( 2) C 1 - O 6 / 75. RY*( 2) O 6 1.27 1.00 0.070 87. BD*( 2) C 1 - O 6 / 82. RY*( 9) O 6 0.53 2.05 0.066 87. BD*( 2) C 1 - O 6 / 88. BD*( 1) C 2 - O 3 2.44 0.52 0.066 87. BD*( 2) C 1 - O 6 / 89. BD*( 1) C 2 - O 4 2.44 0.52 0.066 90. BD*( 2) C 2 - O 4 / 36. RY*( 3) C 2 2.48 2.04 0.140 90. BD*( 2) C 2 - O 4 / 45. RY*( 2) O 3 0.54 1.12 0.049 90. BD*( 2) C 2 - O 4 / 55. RY*( 2) O 4 1.27 1.00 0.070 90. BD*( 2) C 2 - O 4 / 62. RY*( 9) O 4 0.53 2.05 0.066 90. BD*( 2) C 2 - O 4 / 85. BD*( 1) C 1 - O 5 2.44 0.52 0.066 90. BD*( 2) C 2 - O 4 / 86. BD*( 1) C 1 - O 6 2.44 0.52 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2O4) 1. BD ( 1) C 1 - C 2 1.99390 -0.18213 44(v),54(v),64(v),74(v) 2. BD ( 1) C 1 - O 5 1.99697 -0.54736 24(g),90(v) 3. BD ( 1) C 1 - O 6 1.99697 -0.54736 24(g),90(v) 4. BD ( 2) C 1 - O 6 1.99475 0.08306 87(g),88(v),89(v),65(v) 5. BD ( 1) C 2 - O 3 1.99697 -0.54736 34(g),87(v) 6. BD ( 1) C 2 - O 4 1.99697 -0.54736 34(g),87(v) 7. BD ( 2) C 2 - O 4 1.99475 0.08306 90(g),85(v),86(v),45(v) 8. CR ( 1) C 1 1.99954 -9.74843 35(v),40(v) 9. CR ( 1) C 2 1.99954 -9.74843 25(v),30(v) 10. CR ( 1) O 3 1.99981 -18.44094 34(v),35(v),89(v) 11. CR ( 1) O 4 1.99981 -18.44094 34(v),35(v),88(v) 12. CR ( 1) O 5 1.99981 -18.44094 24(v),25(v),86(v) 13. CR ( 1) O 6 1.99981 -18.44094 24(v),25(v),85(v) 14. LP ( 1) O 3 1.98067 -0.26746 34(v),35(v),89(v),84(v) 38(v) 15. LP ( 2) O 3 1.89043 0.18194 89(v),84(v),87(r),35(v) 38(v),39(v) 16. LP ( 3) O 3 1.62078 0.18628 90(v),36(v),37(v),41(v) 17. LP ( 1) O 4 1.98067 -0.26746 34(v),35(v),88(v),84(v) 38(v) 18. LP ( 2) O 4 1.89043 0.18194 88(v),84(v),87(r),35(v) 38(v),39(v) 19. LP ( 1) O 5 1.98067 -0.26746 24(v),25(v),86(v),84(v) 28(v) 20. LP ( 2) O 5 1.89043 0.18194 86(v),84(v),90(r),25(v) 28(v),29(v) 21. LP ( 3) O 5 1.62078 0.18628 87(v),26(v),27(v),31(v) 22. LP ( 1) O 6 1.98067 -0.26746 24(v),25(v),85(v),84(v) 28(v) 23. LP ( 2) O 6 1.89043 0.18194 85(v),84(v),90(r),25(v) 28(v),29(v) 24. RY*( 1) C 1 0.02340 1.13595 25. RY*( 2) C 1 0.01588 1.33861 26. RY*( 3) C 1 0.00630 2.47448 27. RY*( 4) C 1 0.00292 1.03538 28. RY*( 5) C 1 0.00292 2.99962 29. RY*( 6) C 1 0.00234 2.71701 30. RY*( 7) C 1 0.00126 1.36035 31. RY*( 8) C 1 0.00035 2.51211 32. RY*( 9) C 1 0.00008 3.86868 33. RY*( 10) C 1 0.00005 2.64427 34. RY*( 1) C 2 0.02340 1.13595 35. RY*( 2) C 2 0.01588 1.33861 36. RY*( 3) C 2 0.00630 2.47448 37. RY*( 4) C 2 0.00292 1.03538 38. RY*( 5) C 2 0.00292 2.99962 39. RY*( 6) C 2 0.00234 2.71701 40. RY*( 7) C 2 0.00126 1.36035 41. RY*( 8) C 2 0.00035 2.51211 42. RY*( 9) C 2 0.00008 3.86868 43. RY*( 10) C 2 0.00005 2.64427 44. RY*( 1) O 3 0.00155 1.65672 45. RY*( 2) O 3 0.00094 1.55416 46. RY*( 3) O 3 0.00094 2.17462 47. RY*( 4) O 3 0.00008 2.35110 48. RY*( 5) O 3 0.00001 2.90116 49. RY*( 6) O 3 0.00001 2.78855 50. RY*( 7) O 3 0.00001 2.52513 51. RY*( 8) O 3 0.00001 2.50422 52. RY*( 9) O 3 0.00002 2.56000 53. RY*( 10) O 3 0.00000 2.48119 54. RY*( 1) O 4 0.00155 1.65672 55. RY*( 2) O 4 0.00099 1.43083 56. RY*( 3) O 4 0.00094 2.29750 57. RY*( 4) O 4 0.00008 2.35110 58. RY*( 5) O 4 0.00002 2.79627 59. RY*( 6) O 4 0.00001 2.79704 60. RY*( 7) O 4 0.00002 2.54503 61. RY*( 8) O 4 0.00001 2.55327 62. RY*( 9) O 4 0.00000 2.48142 63. RY*( 10) O 4 0.00001 2.58733 64. RY*( 1) O 5 0.00155 1.65672 65. RY*( 2) O 5 0.00094 1.55416 66. RY*( 3) O 5 0.00094 2.17462 67. RY*( 4) O 5 0.00008 2.35110 68. RY*( 5) O 5 0.00001 2.90116 69. RY*( 6) O 5 0.00001 2.78855 70. RY*( 7) O 5 0.00001 2.52513 71. RY*( 8) O 5 0.00001 2.50422 72. RY*( 9) O 5 0.00002 2.56000 73. RY*( 10) O 5 0.00000 2.48119 74. RY*( 1) O 6 0.00155 1.65672 75. RY*( 2) O 6 0.00099 1.43083 76. RY*( 3) O 6 0.00094 2.29750 77. RY*( 4) O 6 0.00008 2.35110 78. RY*( 5) O 6 0.00002 2.79627 79. RY*( 6) O 6 0.00001 2.79704 80. RY*( 7) O 6 0.00002 2.54503 81. RY*( 8) O 6 0.00001 2.55327 82. RY*( 9) O 6 0.00000 2.48142 83. RY*( 10) O 6 0.00001 2.58733 84. BD*( 1) C 1 - C 2 0.14260 0.77275 30(g),40(g) 85. BD*( 1) C 1 - O 5 0.05623 0.95906 86. BD*( 1) C 1 - O 6 0.05623 0.95906 87. BD*( 2) C 1 - O 6 0.40572 0.43455 90(v),26(g),88(v),89(v) 75(g),65(v),82(g) 88. BD*( 1) C 2 - O 3 0.05623 0.95906 89. BD*( 1) C 2 - O 4 0.05623 0.95906 90. BD*( 2) C 2 - O 4 0.40572 0.43455 87(v),36(g),85(v),86(v) 55(g),45(v),62(g) ------------------------------- Total Lewis 44.69558 ( 97.1643%) Valence non-Lewis 1.17897 ( 2.5630%) Rydberg non-Lewis 0.12545 ( 0.2727%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 -2.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2O4(2-)\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C2O4(-2)\\-2,1\C\C,1,1.572686\O,2,1.273347305,1,117.1057179\O,2,1.27 3347305,1,117.1057179,3,180.,0\O,1,1.273347305,2,117.1057179,3,-90.016 44171,0\O,1,1.273347305,2,117.1057179,3,89.98355829,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-377.0146626\RMSD=2.719e-09\Dipole=0.,0.,0.\Qua drupole=3.6516134,3.6516146,-7.303228,0.002118,0.,0.\PG=D02 [C2(C1.C1) ,X(O4)]\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:20:53 2020.