Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286523/Gau-2944.inp" -scrdir="/scratch/webmo-13362/286523/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2945. 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 29-Aug-2018 ****************************************** ------------------------------------------------------------------ #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; ------- CO3(-2) ------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.31315 B2 1.31315 B3 1.31315 A1 119.99999 A2 119.99999 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.313154 3 8 0 1.137225 0.000000 -0.656577 4 8 0 -1.137225 0.000000 -0.656577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.313154 0.000000 3 O 1.313154 2.274450 0.000000 4 O 1.313154 2.274450 2.274450 0.000000 Stoichiometry CO3(2-) Framework group D3H[O(C),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 0.000000 2 8 0 0.000000 1.313154 0.000000 3 8 0 1.137225 -0.656577 0.000000 4 8 0 -1.137225 -0.656577 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2155405 12.2155405 6.1077703 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 0.5484671660D+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 **** 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 **** There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.7004250242 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 6.68D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 1.69D-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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2592277. 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) = -263.586876712 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A1") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.56614 -18.56614 -18.56612 -9.78688 -0.50842 Alpha occ. eigenvalues -- -0.39143 -0.39143 0.02576 0.09951 0.09951 Alpha occ. eigenvalues -- 0.10649 0.24883 0.24883 0.26202 0.26202 Alpha occ. eigenvalues -- 0.31073 Alpha virt. eigenvalues -- 0.59963 0.73107 0.90534 0.90534 1.04395 Alpha virt. eigenvalues -- 1.09686 1.09686 1.10476 1.36133 1.36529 Alpha virt. eigenvalues -- 1.36529 1.45915 1.45915 1.53756 1.53756 Alpha virt. eigenvalues -- 1.57770 1.58392 1.69642 1.94242 1.94242 Alpha virt. eigenvalues -- 2.13360 2.13360 2.26856 2.26856 2.33765 Alpha virt. eigenvalues -- 2.35595 2.35595 2.37170 2.47144 2.47144 Alpha virt. eigenvalues -- 2.52525 2.67174 2.72783 3.13971 3.13971 Alpha virt. eigenvalues -- 3.25813 3.25813 3.38887 3.57402 3.57402 Alpha virt. eigenvalues -- 4.15188 4.49652 4.49652 4.77387 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -18.56614 -18.56614 -18.56612 -9.78688 -0.50842 1 1 C 1S 0.00000 0.00000 0.00005 0.99297 -0.14161 2 2S 0.00000 0.00000 0.00096 0.04636 0.27843 3 2PX 0.00030 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00407 -0.00370 0.09012 7 3PX -0.00328 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00328 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00015 -0.00014 -0.00820 0.00140 11 4YY 0.00000 -0.00015 -0.00014 -0.00820 0.00140 12 4ZZ 0.00000 0.00000 0.00007 -0.00947 -0.02436 13 4XY 0.00018 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.81060 0.57324 -0.00010 -0.10539 17 2S 0.00000 0.02091 0.01505 0.00007 0.22727 18 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00055 -0.00041 0.00010 -0.08838 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.01064 0.00638 -0.00039 0.21495 22 3PX 0.00055 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00113 -0.00051 0.00121 -0.03081 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00651 -0.00451 0.00008 -0.00603 26 4YY 0.00000 -0.00636 -0.00445 -0.00062 0.01113 27 4ZZ 0.00000 -0.00657 -0.00443 0.00012 -0.00324 28 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.70200 -0.40530 0.57324 -0.00010 -0.10539 32 2S 0.01811 -0.01045 0.01505 0.00007 0.22727 33 2PX -0.00043 0.00021 -0.00035 0.00008 -0.07654 34 2PY 0.00021 -0.00020 0.00020 -0.00005 0.04419 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00921 -0.00532 0.00638 -0.00039 0.21495 37 3PX -0.00071 0.00073 -0.00044 0.00105 -0.02668 38 3PY 0.00073 0.00013 0.00025 -0.00061 0.01540 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00553 0.00322 -0.00446 -0.00045 0.00684 41 4YY -0.00561 0.00322 -0.00450 -0.00010 -0.00174 42 4ZZ -0.00569 0.00329 -0.00443 0.00012 -0.00324 43 4XY -0.00006 0.00005 -0.00003 0.00035 -0.00858 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.70200 -0.40530 0.57324 -0.00010 -0.10539 47 2S -0.01811 -0.01045 0.01505 0.00007 0.22727 48 2PX -0.00043 -0.00021 0.00035 -0.00008 0.07654 49 2PY -0.00021 -0.00020 0.00020 -0.00005 0.04419 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00921 -0.00532 0.00638 -0.00039 0.21495 52 3PX -0.00071 -0.00073 0.00044 -0.00105 0.02668 53 3PY -0.00073 0.00013 0.00025 -0.00061 0.01540 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00553 0.00322 -0.00446 -0.00045 0.00684 56 4YY 0.00561 0.00322 -0.00450 -0.00010 -0.00174 57 4ZZ 0.00569 0.00329 -0.00443 0.00012 -0.00324 58 4XY -0.00006 -0.00005 0.00003 -0.00035 0.00858 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -0.39143 -0.39143 0.02576 0.09951 0.09951 1 1 C 1S 0.00000 0.00000 -0.13650 0.00000 0.00000 2 2S 0.00000 0.00000 0.32360 0.00000 0.00000 3 2PX 0.00000 0.23975 0.00000 0.00000 0.35507 4 2PY 0.23975 0.00000 0.00000 -0.35507 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.18735 0.00000 0.00000 7 3PX 0.00000 -0.00137 0.00000 0.00000 0.06658 8 3PY -0.00137 0.00000 0.00000 -0.06658 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02780 0.00000 -0.01697 0.00146 0.00000 11 4YY 0.02780 0.00000 -0.01697 -0.00146 0.00000 12 4ZZ 0.00000 0.00000 -0.01083 0.00000 0.00000 13 4XY 0.00000 -0.03210 0.00000 0.00000 -0.00169 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.17770 0.00000 0.07733 -0.06677 0.00000 17 2S 0.37852 0.00000 -0.15165 0.11897 0.00000 18 2PX 0.00000 0.02464 0.00000 0.00000 0.18628 19 2PY -0.09162 0.00000 -0.24252 0.36937 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.41716 0.00000 -0.30501 0.31625 0.00000 22 3PX 0.00000 0.01570 0.00000 0.00000 0.13246 23 3PY -0.02418 0.00000 -0.16039 0.23376 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.01049 0.00000 0.00540 -0.01030 0.00000 26 4YY -0.00082 0.00000 0.02786 -0.02625 0.00000 27 4ZZ -0.00752 0.00000 0.00617 -0.00746 0.00000 28 4XY 0.00000 -0.00420 0.00000 0.00000 -0.01178 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.08885 -0.15389 0.07733 0.03338 0.05782 32 2S -0.18926 0.32781 -0.15165 -0.05948 -0.10303 33 2PX 0.05034 -0.06255 -0.21003 -0.24060 -0.23046 34 2PY -0.00443 0.05034 0.12126 -0.04737 0.24060 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.20858 0.36127 -0.30501 -0.15813 -0.27388 37 3PX 0.01727 -0.01421 -0.13891 -0.15858 -0.14221 38 3PY 0.00573 0.01727 0.08020 -0.04090 0.15858 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00111 -0.00438 0.02224 0.01878 0.01486 41 4YY 0.00677 -0.00541 0.01101 -0.00051 0.01679 42 4ZZ 0.00376 -0.00651 0.00617 0.00373 0.00646 43 4XY 0.00060 -0.00524 -0.01123 0.00111 -0.00985 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.08885 0.15389 0.07733 0.03338 -0.05782 47 2S -0.18926 -0.32781 -0.15165 -0.05948 0.10303 48 2PX -0.05034 -0.06255 0.21003 0.24060 -0.23046 49 2PY -0.00443 -0.05034 0.12126 -0.04737 -0.24060 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.20858 -0.36127 -0.30501 -0.15813 0.27388 52 3PX -0.01727 -0.01421 0.13891 0.15858 -0.14221 53 3PY 0.00573 -0.01727 0.08020 -0.04090 -0.15858 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00111 0.00438 0.02224 0.01878 -0.01486 56 4YY 0.00677 0.00541 0.01101 -0.00051 -0.01679 57 4ZZ 0.00376 0.00651 0.00617 0.00373 -0.00646 58 4XY -0.00060 -0.00524 0.01123 -0.00111 -0.00985 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--O (E')--O (E')--O (E")--O (E")--O Eigenvalues -- 0.10649 0.24883 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0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00018 0.00013 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07770 47 2S -0.03991 0.46576 48 2PX 0.00000 0.00000 0.60095 49 2PY 0.00000 0.00000 0.00000 0.71365 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.65287 51 3S -0.04352 0.44669 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.21635 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.26813 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.26574 55 4XX -0.00032 -0.00637 0.00000 0.00000 0.00000 56 4YY -0.00029 -0.00773 0.00000 0.00000 0.00000 57 4ZZ -0.00035 -0.00617 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.86034 52 3PX 0.00000 0.32261 53 3PY 0.00000 0.00000 0.40584 54 3PZ 0.00000 0.00000 0.00000 0.43428 55 4XX -0.01824 0.00000 0.00000 0.00000 0.00264 56 4YY -0.01702 0.00000 0.00000 0.00000 0.00029 57 4ZZ -0.01191 0.00000 0.00000 0.00000 0.00023 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00129 57 4ZZ 0.00021 0.00046 58 4XY 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00080 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71615 3 2PX 0.68121 4 2PY 0.68121 5 2PZ 0.48359 6 3S 0.23011 7 3PX 0.14769 8 3PY 0.14769 9 3PZ 0.36625 10 4XX 0.01260 11 4YY 0.01260 12 4ZZ -0.03033 13 4XY 0.04881 14 4XZ 0.02124 15 4YZ 0.02124 16 2 O 1S 1.99259 17 2S 0.86628 18 2PX 1.09043 19 2PY 0.84998 20 2PZ 0.94858 21 3S 1.05069 22 3PX 0.76786 23 3PY 0.53599 24 3PZ 0.74913 25 4XX -0.02023 26 4YY -0.00103 27 4ZZ -0.01548 28 4XY 0.00310 29 4XZ 0.00014 30 4YZ 0.00471 31 3 O 1S 1.99259 32 2S 0.86628 33 2PX 0.91009 34 2PY 1.03032 35 2PZ 0.94858 36 3S 1.05069 37 3PX 0.59395 38 3PY 0.70989 39 3PZ 0.74913 40 4XX -0.00723 41 4YY -0.01682 42 4ZZ -0.01548 43 4XY 0.00589 44 4XZ 0.00356 45 4YZ 0.00128 46 4 O 1S 1.99259 47 2S 0.86628 48 2PX 0.91009 49 2PY 1.03032 50 2PZ 0.94858 51 3S 1.05069 52 3PX 0.59395 53 3PY 0.70989 54 3PZ 0.74913 55 4XX -0.00723 56 4YY -0.01682 57 4ZZ -0.01548 58 4XY 0.00589 59 4XZ 0.00356 60 4YZ 0.00128 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.201509 0.443442 0.443442 0.443442 2 O 0.443442 8.632004 -0.126362 -0.126362 3 O 0.443442 -0.126362 8.632004 -0.126362 4 O 0.443442 -0.126362 -0.126362 8.632004 Mulliken charges: 1 1 C 0.468166 2 O -0.822722 3 O -0.822722 4 O -0.822722 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468166 2 O -0.822722 3 O -0.822722 4 O -0.822722 Electronic spatial extent (au): = 218.3434 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= -35.6914 YY= -35.6914 ZZ= -23.5160 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0585 YY= -4.0585 ZZ= 8.1170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.0964 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.0964 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5791 YYYY= -133.5791 ZZZZ= -18.4862 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.5264 XXZZ= -23.0302 YYZZ= -23.0302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.027004250242D+02 E-N=-8.456865260955D+02 KE= 2.617987149772D+02 Symmetry A1 KE= 1.722371054457D+02 Symmetry A2 KE= 4.488573606500D+00 Symmetry B1 KE= 7.754500729573D+01 Symmetry B2 KE= 7.528028629259D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -18.566136 29.030667 2 (E')--O -18.566136 29.030667 3 (A1')--O -18.566123 29.032888 4 (A1')--O -9.786880 15.892585 5 (A1')--O -0.508419 2.399814 6 (E')--O -0.391431 2.791087 7 (E')--O -0.391431 2.791087 8 (A1')--O 0.025764 2.555550 9 (E')--O 0.099506 2.174762 10 (E')--O 0.099506 2.174762 11 (A2")--O 0.106494 1.519728 12 (E')--O 0.248829 2.241199 13 (E')--O 0.248829 2.241199 14 (E")--O 0.262018 2.244287 15 (E")--O 0.262018 2.244287 16 (A2')--O 0.310728 2.534788 17 (A2")--V 0.599628 2.343311 18 (A1')--V 0.731068 2.341511 19 (E')--V 0.905337 2.215287 20 (E')--V 0.905337 2.215287 21 (A2")--V 1.043948 2.030616 22 (E')--V 1.096864 2.904090 23 (E')--V 1.096864 2.904090 24 (A1')--V 1.104756 3.037862 25 (A1')--V 1.361333 2.685097 26 (E')--V 1.365291 3.165983 27 (E')--V 1.365291 3.165983 28 (E")--V 1.459152 3.689921 29 (E")--V 1.459152 3.689921 30 (E')--V 1.537560 3.144561 31 (E')--V 1.537560 3.144561 32 (A2")--V 1.577699 3.529542 33 (A2')--V 1.583917 3.565181 34 (A1')--V 1.696422 2.390515 35 (E")--V 1.942425 2.545197 36 (E")--V 1.942425 2.545197 37 (E')--V 2.133595 2.974123 38 (E')--V 2.133595 2.974123 39 (E')--V 2.268564 3.101180 40 (E')--V 2.268564 3.101180 41 (A1')--V 2.337651 2.841613 42 (E")--V 2.355950 2.839137 43 (E")--V 2.355950 2.839137 44 (A1")--V 2.371700 2.827126 45 (E')--V 2.471439 3.402938 46 (E')--V 2.471439 3.402938 47 (A2')--V 2.525246 3.202188 48 (A2")--V 2.671744 3.394821 49 (A1')--V 2.727835 3.697560 50 (E")--V 3.139715 3.816973 51 (E")--V 3.139715 3.816973 52 (E')--V 3.258131 4.929784 53 (E')--V 3.258131 4.929784 54 (A1')--V 3.388871 4.629678 55 (E')--V 3.574019 4.785487 56 (E')--V 3.574019 4.785487 57 (A1')--V 4.151882 10.088905 58 (E')--V 4.496520 10.696514 59 (E')--V 4.496520 10.696514 60 (A1')--V 4.773871 9.842500 Total kinetic energy from orbitals= 2.617987149772D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286523/Gau-2945.EIn" output file "/scratch/webmo-13362/286523/Gau-2945.EOu" message file "/scratch/webmo-13362/286523/Gau-2945.EMs" fchk file "/scratch/webmo-13362/286523/Gau-2945.EFC" mat. el file "/scratch/webmo-13362/286523/Gau-2945.EUF" Writing Wrt12E file "/scratch/webmo-13362/286523/Gau-2945.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 1830 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 1996-2017 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: CO3(-2) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -9.78686 2 C 1 s Val( 2s) 0.72435 0.45242 3 C 1 s Ryd( 3s) 0.00237 2.93993 4 C 1 s Ryd( 4s) 0.00000 2.29713 5 C 1 px Val( 2p) 0.71463 0.59454 6 C 1 px Ryd( 3p) 0.03034 1.15474 7 C 1 py Val( 2p) 0.71463 0.59454 8 C 1 py Ryd( 3p) 0.03034 1.15474 9 C 1 pz Val( 2p) 0.81816 0.41382 10 C 1 pz Ryd( 3p) 0.00466 1.04527 11 C 1 dxy Ryd( 3d) 0.00417 3.07858 12 C 1 dxz Ryd( 3d) 0.00249 2.61517 13 C 1 dyz Ryd( 3d) 0.00249 2.61517 14 C 1 dx2y2 Ryd( 3d) 0.00417 3.07858 15 C 1 dz2 Ryd( 3d) 0.00027 2.89269 16 O 2 s Cor( 1s) 2.00000 -18.56611 17 O 2 s Val( 2s) 1.75628 -0.16316 18 O 2 s Ryd( 3s) 0.00068 2.47842 19 O 2 s Ryd( 4s) 0.00018 3.55993 20 O 2 px Val( 2p) 1.91653 0.28395 21 O 2 px Ryd( 3p) 0.00010 1.65684 22 O 2 py Val( 2p) 1.57877 0.26626 23 O 2 py Ryd( 3p) 0.00050 1.89084 24 O 2 pz Val( 2p) 1.72131 0.28146 25 O 2 pz Ryd( 3p) 0.00077 1.51045 26 O 2 dxy Ryd( 3d) 0.00168 2.62935 27 O 2 dxz Ryd( 3d) 0.00005 2.35807 28 O 2 dyz Ryd( 3d) 0.00194 2.51679 29 O 2 dx2y2 Ryd( 3d) 0.00284 2.89360 30 O 2 dz2 Ryd( 3d) 0.00069 2.53777 31 O 3 s Cor( 1s) 2.00000 -18.56611 32 O 3 s Val( 2s) 1.75628 -0.16316 33 O 3 s Ryd( 3s) 0.00068 2.47842 34 O 3 s Ryd( 4s) 0.00018 3.55993 35 O 3 px Val( 2p) 1.66321 0.27068 36 O 3 px Ryd( 3p) 0.00040 1.83234 37 O 3 py Val( 2p) 1.83209 0.27953 38 O 3 py Ryd( 3p) 0.00020 1.71534 39 O 3 pz Val( 2p) 1.72131 0.28146 40 O 3 pz Ryd( 3p) 0.00077 1.51045 41 O 3 dxy Ryd( 3d) 0.00255 2.82754 42 O 3 dxz Ryd( 3d) 0.00147 2.47711 43 O 3 dyz Ryd( 3d) 0.00052 2.39775 44 O 3 dx2y2 Ryd( 3d) 0.00197 2.69541 45 O 3 dz2 Ryd( 3d) 0.00069 2.53777 46 O 4 s Cor( 1s) 2.00000 -18.56611 47 O 4 s Val( 2s) 1.75628 -0.16316 48 O 4 s Ryd( 3s) 0.00068 2.47842 49 O 4 s Ryd( 4s) 0.00018 3.55993 50 O 4 px Val( 2p) 1.66321 0.27068 51 O 4 px Ryd( 3p) 0.00040 1.83234 52 O 4 py Val( 2p) 1.83209 0.27953 53 O 4 py Ryd( 3p) 0.00020 1.71534 54 O 4 pz Val( 2p) 1.72131 0.28146 55 O 4 pz Ryd( 3p) 0.00077 1.51045 56 O 4 dxy Ryd( 3d) 0.00255 2.82754 57 O 4 dxz Ryd( 3d) 0.00147 2.47711 58 O 4 dyz Ryd( 3d) 0.00052 2.39775 59 O 4 dx2y2 Ryd( 3d) 0.00197 2.69541 60 O 4 dz2 Ryd( 3d) 0.00069 2.53777 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.94693 2.00000 2.97176 0.08132 5.05307 O 2 -0.98231 2.00000 6.97288 0.00943 8.98231 O 3 -0.98231 2.00000 6.97288 0.00943 8.98231 O 4 -0.98231 2.00000 6.97288 0.00943 8.98231 ==================================================================== * Total * -2.00000 7.99999 23.89040 0.10960 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.89040 ( 99.5433% of 24) Natural Minimal Basis 31.89040 ( 99.6575% of 32) Natural Rydberg Basis 0.10960 ( 0.3425% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.72)2p( 2.25)3p( 0.07)3d( 0.01) O 2 [core]2s( 1.76)2p( 5.22)3d( 0.01) O 3 [core]2s( 1.76)2p( 5.22)3d( 0.01) O 4 [core]2s( 1.76)2p( 5.22)3d( 0.01) 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 31.13598 0.86402 4 6 0 6 1 1 2 2 1.72 30.86067 1.13933 4 3 0 9 0 1 3 2 1.90 31.13598 0.86402 4 6 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.13598 ( 96.400% of 24) ================== ============================= Total Lewis 31.13598 ( 97.300% of 32) ----------------------------------------------------- Valence non-Lewis 0.77789 ( 2.431% of 32) Rydberg non-Lewis 0.08614 ( 0.269% of 32) ================== ============================= Total non-Lewis 0.86402 ( 2.700% of 32) ------------------------------------------------------- (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) O 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) O 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. (1.97977) LP ( 1) O 2 s( 64.10%)p 0.56( 35.89%)d 0.00( 0.01%) 0.0000 0.8006 0.0055 0.0034 0.0000 0.0000 0.5990 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0068 6. (1.91809) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0000 0.0000 0.0000 0.0000 7. (1.97977) LP ( 1) O 3 s( 64.10%)p 0.56( 35.89%)d 0.00( 0.01%) 0.0000 0.8006 0.0055 0.0034 0.5188 -0.0045 -0.2995 0.0026 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0050 0.0068 8. (1.91809) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4998 0.0001 0.8657 0.0001 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0247 0.0000 9. (1.97977) LP ( 1) O 4 s( 64.10%)p 0.56( 35.89%)d 0.00( 0.01%) 0.0000 0.8006 0.0055 0.0034 -0.5188 0.0045 -0.2995 0.0026 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0050 0.0068 10. (1.91809) LP ( 2) O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0001 0.8657 0.0001 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0247 0.0000 11. (1.99911) BD ( 1) C 1- O 2 ( 33.30%) 0.5771* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 0.0000 0.0000 0.8118 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0420 -0.0083 ( 66.70%) 0.8167* O 2 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 0.0000 0.0000 -0.7992 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0209 12. (1.99905) BD ( 2) C 1- O 2 ( 18.96%) 0.4354* C 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 -0.0751 0.0000 0.0000 0.0597 0.0000 0.0000 ( 81.04%) 0.9002* O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0013 0.0000 0.0000 -0.0343 0.0000 0.0000 13. (1.99911) BD ( 1) C 1- O 3 ( 33.30%) 0.5771* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 0.7030 0.0664 -0.4059 -0.0383 0.0000 0.0000 -0.0364 0.0000 0.0000 0.0210 -0.0083 ( 66.70%) 0.8167* O 3 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 -0.6922 -0.0116 0.3996 0.0067 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0216 -0.0209 14. (1.99911) BD ( 1) C 1- O 4 ( 33.30%) 0.5771* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 -0.7030 -0.0664 -0.4059 -0.0383 0.0000 0.0000 0.0364 0.0000 0.0000 0.0210 -0.0083 ( 66.70%) 0.8167* O 4 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 0.6922 0.0116 0.3996 0.0067 0.0000 0.0000 0.0374 0.0000 0.0000 0.0216 -0.0209 15. (1.99745) BD ( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0152 0.0000 -0.0255 0.0189 0.0000 0.0000 ( 50.00%) 0.7071* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0152 0.0000 -0.0255 -0.0189 0.0000 0.0000 16. (1.44856) BD*( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0152 0.0000 0.0255 -0.0189 0.0000 0.0000 ( 50.00%) -0.7071* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0152 0.0000 0.0255 0.0189 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 17. (0.07795) BD*( 1) C 1- O 2 ( 66.70%) 0.8167* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 0.0000 0.0000 0.8118 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0420 -0.0083 ( 33.30%) -0.5771* O 2 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 0.0000 0.0000 -0.7992 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0209 18. (0.54405) BD*( 2) C 1- O 2 ( 81.04%) 0.9002* C 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 -0.0751 0.0000 0.0000 0.0597 0.0000 0.0000 ( 18.96%) -0.4354* O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0013 0.0000 0.0000 -0.0343 0.0000 0.0000 19. (0.07795) BD*( 1) C 1- O 3 ( 66.70%) 0.8167* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 0.7030 0.0664 -0.4059 -0.0383 0.0000 0.0000 -0.0364 0.0000 0.0000 0.0210 -0.0083 ( 33.30%) -0.5771* O 3 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 -0.6922 -0.0116 0.3996 0.0067 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0216 -0.0209 20. (0.07795) BD*( 1) C 1- O 4 ( 66.70%) 0.8167* C 1 s( 33.33%)p 2.00( 66.49%)d 0.01( 0.18%) 0.0000 0.5773 0.0031 0.0000 -0.7030 -0.0664 -0.4059 -0.0383 0.0000 0.0000 0.0364 0.0000 0.0000 0.0210 -0.0083 ( 33.30%) -0.5771* O 4 s( 35.88%)p 1.78( 63.89%)d 0.01( 0.23%) 0.0000 0.5988 -0.0133 -0.0059 0.6922 0.0116 0.3996 0.0067 0.0000 0.0000 0.0374 0.0000 0.0000 0.0216 -0.0209 21. (0.03208) RY ( 1) C 1 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 0.0000 0.0000 0.0000 0.0000 -0.1031 0.9694 0.0000 0.0000 0.0000 0.0000 -0.2229 0.0000 0.0000 0.0000 0.0000 22. (0.03208) RY ( 2) C 1 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1031 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2229 0.0000 23. (0.00541) RY ( 3) C 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0595 0.0045 0.0000 0.0000 0.9982 0.0000 0.0000 24. (0.00260) RY ( 4) C 1 s( 0.00%)p 1.00( 5.23%)d18.10( 94.77%) 0.0000 0.0000 0.0000 0.0000 0.0290 0.2269 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 0.0000 0.0000 0.0000 25. (0.00260) RY ( 5) C 1 s( 0.00%)p 1.00( 5.23%)d18.10( 94.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 0.2269 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 26. (0.00254) RY ( 6) C 1 s( 94.03%)p 0.00( 0.00%)d 0.06( 5.97%) 0.0000 -0.0088 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2444 27. (0.00249) RY ( 7) C 1 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 0.0000 1.0000 0.0000 0.0000 0.0000 28. (0.00000) RY ( 8) C 1 s( 79.42%)p 0.00( 0.00%)d 0.26( 20.58%) 29. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY (10) C 1 s( 26.57%)p 0.00( 0.00%)d 2.76( 73.43%) 31. (0.00081) RY ( 1) O 2 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.9862 0.0000 0.0000 -0.1651 0.0000 0.0000 32. (0.00080) RY ( 2) O 2 s( 63.63%)p 0.50( 32.12%)d 0.07( 4.25%) 0.0000 0.0062 0.7462 -0.2820 0.0000 0.0000 -0.0059 0.5667 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1983 0.0562 33. (0.00014) RY ( 3) O 2 s( 0.00%)p 1.00( 32.56%)d 2.07( 67.44%) 0.0000 0.0000 0.0000 0.0000 0.0235 -0.5701 0.0000 0.0000 0.0000 0.0000 0.8212 0.0000 0.0000 0.0000 0.0000 34. (0.00008) RY ( 4) O 2 s( 72.52%)p 0.17( 12.21%)d 0.21( 15.26%) 35. (0.00007) RY ( 5) O 2 s( 0.00%)p 1.00( 67.52%)d 0.48( 32.48%) 36. (0.00005) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00001) RY ( 7) O 2 s( 19.41%)p 0.11( 2.16%)d 4.04( 78.43%) 38. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 2.84%)d34.17( 97.16%) 39. (0.00000) RY ( 9) O 2 s( 25.52%)p 1.31( 33.55%)d 1.60( 40.93%) 40. (0.00000) RY (10) O 2 s( 18.94%)p 1.07( 20.18%)d 3.21( 60.88%) 41. (0.00099) RY ( 1) O 3 s( 0.00%)p 1.00( 96.69%)d 0.03( 3.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.9832 0.0000 -0.1813 0.0163 0.0000 0.0000 42. (0.00080) RY ( 2) O 3 s( 63.63%)p 0.50( 32.12%)d 0.07( 4.25%) 0.0000 0.0062 0.7462 -0.2820 -0.0051 0.4908 0.0030 -0.2834 0.0000 0.0000 -0.1717 0.0000 0.0000 0.0991 0.0562 43. (0.00014) RY ( 3) O 3 s( 0.00%)p 1.00( 32.56%)d 2.07( 67.44%) 0.0000 0.0000 0.0000 0.0000 0.0118 -0.2851 0.0204 -0.4937 0.0000 0.0000 0.4106 0.0000 0.0000 0.7112 0.0000 44. (0.00008) RY ( 4) O 3 s( 72.52%)p 0.17( 12.21%)d 0.21( 15.26%) 45. (0.00007) RY ( 5) O 3 s( 0.00%)p 1.00( 67.52%)d 0.48( 32.48%) 46. (0.00007) RY ( 6) O 3 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 47. (0.00001) RY ( 7) O 3 s( 19.41%)p 0.11( 2.16%)d 4.04( 78.43%) 48. (0.00000) RY ( 8) O 3 s( 25.52%)p 1.31( 33.55%)d 1.60( 40.93%) 49. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 2.84%)d34.17( 97.16%) 50. (0.00000) RY (10) O 3 s( 18.94%)p 1.07( 20.18%)d 3.21( 60.88%) 51. (0.00099) RY ( 1) O 4 s( 0.00%)p 1.00( 96.69%)d 0.03( 3.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.9832 0.0000 0.1813 0.0163 0.0000 0.0000 52. (0.00080) RY ( 2) O 4 s( 63.63%)p 0.50( 32.12%)d 0.07( 4.25%) 0.0000 0.0062 0.7462 -0.2820 0.0051 -0.4908 0.0030 -0.2834 0.0000 0.0000 0.1717 0.0000 0.0000 0.0991 0.0562 53. (0.00014) RY ( 3) O 4 s( 0.00%)p 1.00( 32.56%)d 2.07( 67.44%) 0.0000 0.0000 0.0000 0.0000 -0.0118 0.2851 0.0204 -0.4937 0.0000 0.0000 -0.4106 0.0000 0.0000 0.7112 0.0000 54. (0.00008) RY ( 4) O 4 s( 72.52%)p 0.17( 12.21%)d 0.21( 15.26%) 55. (0.00007) RY ( 5) O 4 s( 0.00%)p 1.00( 67.52%)d 0.48( 32.48%) 56. (0.00007) RY ( 6) O 4 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 57. (0.00001) RY ( 7) O 4 s( 19.41%)p 0.11( 2.16%)d 4.04( 78.43%) 58. (0.00000) RY ( 8) O 4 s( 25.52%)p 1.31( 33.55%)d 1.60( 40.93%) 59. (0.00000) RY ( 9) O 4 s( 0.00%)p 1.00( 2.84%)d34.17( 97.16%) 60. (0.00000) RY (10) O 4 s( 18.94%)p 1.07( 20.18%)d 3.21( 60.88%) 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 =============================================================================== 5. LP ( 1) O 2 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 90.0 359.7 -- -- -- -- 7. LP ( 1) O 3 -- -- 90.0 330.0 -- -- -- -- 8. LP ( 2) O 3 -- -- 90.0 60.3 -- -- -- -- 9. LP ( 1) O 4 -- -- 90.0 210.0 -- -- -- -- 10. LP ( 2) O 4 -- -- 90.0 300.3 -- -- -- -- 12. BD ( 2) C 1- O 2 90.0 90.0 2.6 90.0 87.4 0.4 270.0 89.6 15. BD ( 1) O 3- O 4 90.0 180.0 0.4 142.4 89.7 0.4 37.6 89.7 16. BD*( 1) O 3- O 4 90.0 180.0 0.4 142.4 89.7 0.4 37.6 89.7 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 3:- O 4-: O 2 37.1/62.9 2.0439 16 5 21 22 5 2. O 4:- O 3-: O 2 43.0/57.0 1.9823 16 6 21 22 6 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 5. LP ( 1) O 2 19. BD*( 1) C 1- O 3 1.11 1.06 0.031 5. LP ( 1) O 2 20. BD*( 1) C 1- O 4 1.11 1.06 0.031 5. LP ( 1) O 2 22. RY ( 2) C 1 8.44 1.29 0.093 5. LP ( 1) O 2 26. RY ( 6) C 1 1.55 3.19 0.063 6. LP ( 2) O 2 19. BD*( 1) C 1- O 3 17.43 0.72 0.100 6. LP ( 2) O 2 20. BD*( 1) C 1- O 4 17.43 0.72 0.100 6. LP ( 2) O 2 21. RY ( 1) C 1 2.16 0.95 0.040 6. LP ( 2) O 2 24. RY ( 4) C 1 1.10 2.69 0.049 6. LP ( 2) O 2 33. RY ( 3) O 2 0.51 1.83 0.027 7. LP ( 1) O 3 17. BD*( 1) C 1- O 2 1.11 1.06 0.031 7. LP ( 1) O 3 20. BD*( 1) C 1- O 4 1.11 1.06 0.031 7. LP ( 1) O 3 21. RY ( 1) C 1 6.33 1.29 0.081 7. LP ( 1) O 3 22. RY ( 2) C 1 2.11 1.29 0.047 7. LP ( 1) O 3 26. RY ( 6) C 1 1.55 3.19 0.063 8. LP ( 2) O 3 17. BD*( 1) C 1- O 2 17.43 0.72 0.100 8. LP ( 2) O 3 20. BD*( 1) C 1- O 4 17.43 0.72 0.100 8. LP ( 2) O 3 21. RY ( 1) C 1 0.54 0.95 0.020 8. LP ( 2) O 3 22. RY ( 2) C 1 1.62 0.95 0.035 8. LP ( 2) O 3 25. RY ( 5) C 1 0.83 2.69 0.042 8. LP ( 2) O 3 43. RY ( 3) O 3 0.51 1.83 0.027 9. LP ( 1) O 4 17. BD*( 1) C 1- O 2 1.11 1.06 0.031 9. LP ( 1) O 4 19. BD*( 1) C 1- O 3 1.11 1.06 0.031 9. LP ( 1) O 4 21. RY ( 1) C 1 6.33 1.29 0.081 9. LP ( 1) O 4 22. RY ( 2) C 1 2.11 1.29 0.047 9. LP ( 1) O 4 26. RY ( 6) C 1 1.55 3.19 0.063 10. LP ( 2) O 4 17. BD*( 1) C 1- O 2 17.43 0.72 0.100 10. LP ( 2) O 4 19. BD*( 1) C 1- O 3 17.43 0.72 0.100 10. LP ( 2) O 4 21. RY ( 1) C 1 0.54 0.95 0.020 10. LP ( 2) O 4 22. RY ( 2) C 1 1.62 0.95 0.035 10. LP ( 2) O 4 25. RY ( 5) C 1 0.83 2.69 0.042 10. LP ( 2) O 4 53. RY ( 3) O 4 0.51 1.83 0.027 11. BD ( 1) C 1- O 2 22. RY ( 2) C 1 0.55 1.50 0.026 12. BD ( 2) C 1- O 2 18. BD*( 2) C 1- O 2 6.08 0.31 0.039 15. BD ( 1) O 3- O 4 27. RY ( 7) C 1 3.62 2.35 0.082 16. BD*( 1) O 3- O 4 18. BD*( 2) C 1- O 2 213.30 0.21 0.188 16. BD*( 1) O 3- O 4 23. RY ( 3) C 1 1.86 2.31 0.059 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CO3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -9.78686 2. CR ( 1) O 2 2.00000 -18.56611 3. CR ( 1) O 3 2.00000 -18.56611 4. CR ( 1) O 4 2.00000 -18.56611 5. LP ( 1) O 2 1.97977 -0.05709 22(v),26(v),19(v),20(v) 6. LP ( 2) O 2 1.91809 0.28370 19(v),20(v),21(v),24(v) 33(g) 7. LP ( 1) O 3 1.97977 -0.05709 21(v),22(v),26(v),17(v) 20(v) 8. LP ( 2) O 3 1.91809 0.28370 17(v),20(v),22(v),25(v) 21(v),43(g) 9. LP ( 1) O 4 1.97977 -0.05709 21(v),22(v),26(v),17(v) 19(v) 10. LP ( 2) O 4 1.91809 0.28370 17(v),19(v),22(v),25(v) 21(v),53(g) 11. BD ( 1) C 1- O 2 1.99911 -0.26936 22(g) 12. BD ( 2) C 1- O 2 1.99905 0.19129 18(g) 13. BD ( 1) C 1- O 3 1.99911 -0.26936 14. BD ( 1) C 1- O 4 1.99911 -0.26936 15. BD ( 1) O 3- O 4 1.99745 0.26495 27(v) 16. BD*( 1) O 3- O 4 1.44856 0.29657 18(v),23(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- O 2 0.07795 0.99941 18. BD*( 2) C 1- O 2 0.54405 0.50464 19. BD*( 1) C 1- O 3 0.07795 0.99941 20. BD*( 1) C 1- O 4 0.07795 0.99941 21. RY ( 1) C 1 0.03208 1.23463 22. RY ( 2) C 1 0.03208 1.23463 23. RY ( 3) C 1 0.00541 2.60731 24. RY ( 4) C 1 0.00260 2.97253 25. RY ( 5) C 1 0.00260 2.97253 26. RY ( 6) C 1 0.00254 3.12916 27. RY ( 7) C 1 0.00249 2.61517 28. RY ( 8) C 1 0.00000 2.10092 29. RY ( 9) C 1 0.00000 1.05225 30. RY (10) C 1 0.00000 2.89592 31. RY ( 1) O 2 0.00081 1.50431 32. RY ( 2) O 2 0.00080 2.56692 33. RY ( 3) O 2 0.00014 2.11189 34. RY ( 4) O 2 0.00008 1.89413 35. RY ( 5) O 2 0.00007 2.17455 36. RY ( 6) O 2 0.00005 2.35807 37. RY ( 7) O 2 0.00001 2.64403 38. RY ( 8) O 2 0.00000 2.52316 39. RY ( 9) O 2 0.00000 2.92668 40. RY (10) O 2 0.00000 3.32480 41. RY ( 1) O 3 0.00099 1.50980 42. RY ( 2) O 3 0.00080 2.56692 43. RY ( 3) O 3 0.00014 2.11189 44. RY ( 4) O 3 0.00008 1.89413 45. RY ( 5) O 3 0.00007 2.17455 46. RY ( 6) O 3 0.00007 2.35304 47. RY ( 7) O 3 0.00001 2.64403 48. RY ( 8) O 3 0.00000 2.92668 49. RY ( 9) O 3 0.00000 2.52316 50. RY (10) O 3 0.00000 3.32480 51. RY ( 1) O 4 0.00099 1.50980 52. RY ( 2) O 4 0.00080 2.56692 53. RY ( 3) O 4 0.00014 2.11189 54. RY ( 4) O 4 0.00008 1.89413 55. RY ( 5) O 4 0.00007 2.17455 56. RY ( 6) O 4 0.00007 2.35304 57. RY ( 7) O 4 0.00001 2.64403 58. RY ( 8) O 4 0.00000 2.92668 59. RY ( 9) O 4 0.00000 2.52316 60. RY (10) O 4 0.00000 3.32480 ------------------------------- Total Lewis 31.13598 ( 97.2999%) Valence non-Lewis 0.77789 ( 2.4309%) Rydberg non-Lewis 0.08614 ( 0.2692%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -2.00000 $CHOOSE LONE 2 2 3 2 4 2 END BOND D 1 2 S 1 3 S 1 4 D 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 903258 words of 99977084 available 13 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 3; restart with full density matrix 13 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 2.04 kcal/mol for reference 4 Reference 1: rho*=0.86353, f(w)=0.92419 converged after 12 iterations Reference 2: rho*=0.86353, f(w)=0.92419 converged after 12 iterations Reference 3: rho*=0.86353, f(w)=0.92419 converged after 12 iterations Reference 4: rho*=1.13933, f(w)=0.94044 converged after 7 iterations Multi-ref( 4): D(W)=0.02655, F(W)=0.00000 converged after 124 iterations 1 reference structure has low weight (<35.0% of 19.4%); discarded Multi-ref( 3): D(W)=0.02655, F(W)=0.00000 converged after 1 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33333 0.86353 0.09045 0.92419 0.96206 0.96206 2 0.33333 0.86353 0.09045 0.92419 0.96206 0.96206 3 0.33333 0.86353 0.09045 0.92419 0.96206 0.96206 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. C 0 1 1 2 2. O 1 3 0 0 3. O 1 0 3 0 4. O 2 0 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 30.44 2*(3) 30.44 C 1- O 2, ( C 1- O 4), ( O 2), O 4 3*(3) 30.44 C 1- O 3, ( C 1- O 4), ( O 3), O 4 4 (2) 1.44 C 1- O 2, ( C 1- O 3), ( O 2), O 3 5 (2) 1.44 ( C 1- O 2), C 1- O 3, O 2, ( O 3) 6 (2) 1.44 C 1- O 2, C 1- O 3, ( C 1- O 4), ( C 1- O 4), ( O 2), ( O 3), O 4, O 4 7 (2) 0.72 ( C 1- O 2), C 1- O 4, O 2, ( O 4) 8 (2) 0.72 ( C 1- O 3), C 1- O 4, O 3, ( O 4) 9 (2) 0.72 ( C 1- O 2), C 1- O 3, C 1- O 3, ( C 1- O 4), O 2, ( O 3), ( O 3), O 4 10 (2) 0.72 C 1- O 3, C 1- O 3, ( C 1- O 4), ( C 1- O 4), ( O 3), ( O 3), O 4, O 4 11 (2) 0.72 C 1- O 2, C 1- O 2, ( C 1- O 3), ( C 1- O 4), ( O 2), ( O 2), O 3, O 4 12 (2) 0.72 C 1- O 2, C 1- O 2, ( C 1- O 4), ( C 1- O 4), ( O 2), ( O 2), O 4, O 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0000 1.3333 1.3333 1.3333 c --- 0.7386 0.7386 0.7386 i --- 0.5947 0.5947 0.5947 2. O t 1.3333 2.6667 0.0000 0.0000 c 0.7386 --- 0.0000 0.0000 i 0.5947 --- 0.0000 0.0000 3. O t 1.3333 0.0000 2.6667 0.0000 c 0.7386 0.0000 --- 0.0000 i 0.5947 0.0000 --- 0.0000 4. O t 1.3333 0.0000 0.0000 2.6667 c 0.7386 0.0000 0.0000 --- i 0.5947 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.2158 1.7842 2. O 1.3333 0.7386 0.5947 3. O 1.3333 0.7386 0.5947 4. O 1.3333 0.7386 0.5947 $NRTSTR STR ! Wgt = 30.44% LONE 2 3 3 3 4 2 END BOND S 1 2 S 1 3 D 1 4 END END STR ! Wgt = 30.44% LONE 2 2 3 3 4 3 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt = 30.44% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1230969 words (9.39 MB) Maximum scratch memory used by G09NBO was 26664 words (0.20 MB) Read Unf file /scratch/webmo-13362/286523/Gau-2945.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CO3(-2) NAtoms= 4 NBasis= 60 NBsUse= 60 ICharg= -2 Multip= 1 NE= 32 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= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -263.586876712 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1O3(2-)\ZDANOVSKAIA\29-Aug-20 18\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\CO3(-2)\\-2,1\C\O,1,1.313154\O,1,1.31315424,2,119.999994\O,1,1.313 15424,2,119.999994,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=- 263.5868767\RMSD=3.113e-09\Dipole=0.,0.,0.\Quadrupole=-3.0173852,6.034 7704,-3.0173852,0.,0.,0.\PG=D03H [O(C1),3C2(O1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 29 00:56:40 2018.