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NBO输出文件中怎么读极化数据
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如题哦，老师让加上极化数据，但是不知道怎么读，谢谢，希望有知道的朋友指点一下啊 Entering Link 1 = d:\g09w\l1.exe PID= 5328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 25-Sep-2012 ****************************************** ----------------------- # b3lyp pop=nboread gen ----------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.65378 O 0. 0. 0.49034 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.653781 2 8 0 0.000000 0.000000 0.490336 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.653781 2 8 0 0.000000 0.000000 0.490336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.3108773 56.3108773 General basis read from cards: (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.2009689676 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 16 2 6 6 NBsUse= 30 1.00D-06 NBFU= 16 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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. Keep R1 ints in memory in canonical form, NReq=1032766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.328657506 A.U. after 11 cycles Convg = 0.4258D-08 -V/T = 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25559 -10.31814 -1.16090 -0.57690 -0.47299 Alpha occ. eigenvalues -- -0.47299 -0.37827 Alpha virt. eigenvalues -- -0.03668 -0.03668 0.18508 0.29147 0.29147 Alpha virt. eigenvalues -- 0.43235 0.57113 0.67886 0.67886 0.68484 Alpha virt. eigenvalues -- 1.41371 1.43949 1.43949 1.50712 1.50712 Alpha virt. eigenvalues -- 1.96728 1.96728 2.26775 2.57289 2.57289 Alpha virt. eigenvalues -- 2.73758 22.66640 41.76539 Condensed to atoms (all electrons): 1 2 1 C 5.218913 0.715938 2 O 0.715938 7.349211 Mulliken atomic charges: 1 1 C 0.065149 2 O -0.065149 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065149 2 O -0.065149 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1460 Tot= 0.1460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9755 YY= -9.9755 ZZ= -12.1346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7197 YY= 0.7197 ZZ= -1.4394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2361 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1647 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1647 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1956 YYYY= -8.1956 ZZZZ= -35.7498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7319 XXZZ= -6.7429 YYZZ= -6.7429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.220096896761D+01 E-N=-3.103670259136D+02 KE= 1.126523179016D+02 Symmetry A1 KE= 1.045513690042D+02 Symmetry A2 KE=-5.159231977623D-51 Symmetry B1 KE= 4.050474448708D+00 Symmetry B2 KE= 4.050474448708D+00 ******************************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 /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 33554415 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.19229 2 C 1 S Val( 2S) 1.66162 -0.45219 3 C 1 S Ryd( 3S) 0.02238 0.52041 4 C 1 S Ryd( 4S) 0.00000 22.53860 5 C 1 px Val( 2p) 0.45222 -0.10372 6 C 1 px Ryd( 3p) 0.00000 0.28476 7 C 1 py Val( 2p) 0.45222 -0.10372 8 C 1 py Ryd( 3p) 0.00000 0.28476 9 C 1 pz Val( 2p) 0.87982 0.06914 10 C 1 pz Ryd( 3p) 0.00779 0.33969 11 C 1 dxy Ryd( 3d) 0.00000 1.60572 12 C 1 dxz Ryd( 3d) 0.00212 2.17123 13 C 1 dyz Ryd( 3d) 0.00212 2.17123 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.60571 15 C 1 dz2 Ryd( 3d) 0.00247 2.36823 16 O 2 S Cor( 1S) 1.99986 -19.01455 17 O 2 S Val( 2S) 1.74861 -1.01447 18 O 2 S Ryd( 3S) 0.00433 1.84234 19 O 2 S Ryd( 4S) 0.00000 41.43322 20 O 2 px Val( 2p) 1.53957 -0.35940 21 O 2 px Ryd( 3p) 0.00003 0.66296 22 O 2 py Val( 2p) 1.53957 -0.35940 23 O 2 py Ryd( 3p) 0.00003 0.66296 24 O 2 pz Val( 2p) 1.65927 -0.42313 25 O 2 pz Ryd( 3p) 0.00188 0.61107 26 O 2 dxy Ryd( 3d) 0.00000 1.80105 27 O 2 dxz Ryd( 3d) 0.00607 1.88486 28 O 2 dyz Ryd( 3d) 0.00607 1.88486 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.80105 30 O 2 dz2 Ryd( 3d) 0.01215 2.40838 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.51743 1.99981 3.44587 0.03689 5.48257 O 2 -0.51743 1.99986 6.48702 0.03055 8.51743 ======================================================================= * Total * 0.00000 3.99967 9.93289 0.06743 14.00000 Natural Population -------------------------------------------------------- Core 3.99967 ( 99.9919% of 4) Valence 9.93289 ( 99.3289% of 10) Natural Minimal Basis 13.93257 ( 99.5183% of 14) Natural Rydberg Basis 0.06743 ( 0.4817% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.66)2p( 1.78)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.75)2p( 4.74)3d( 0.02) Wiberg bond index matrix in the NAO basis: Atom 1 2 ---- ------ ------ 1. C 0.0000 2.2345 2. O 2.2345 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 2.2345 2. O 2.2345 Atom-atom overlap-weighted NAO bond order: Atom 1 2 ---- ------ ------ 1. C 0.0000 1.4237 2. O 1.4237 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 1.4237 2. O 1.4237 MO bond order: Atom 1 2 ---- ------ ------ 1. C 0.0000 1.7302 2. O 1.7302 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 1.7302 2. O 1.7302 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 13.99160 0.00840 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99967 ( 99.992% of 4) Valence Lewis 9.99193 ( 99.919% of 10) ================== ============================ Total Lewis 13.99160 ( 99.940% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00840 ( 0.060% of 14) ================== ============================ Total non-Lewis 0.00840 ( 0.060% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 28.40%) 0.5329* C 1 s( 25.53%)p 2.90( 74.16%)d 0.01( 0.32%) 0.0000 0.4745 0.1735 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8587 -0.0644 0.0000 0.0000 0.0000 0.0000 0.0563 ( 71.60%) 0.8462* O 2 s( 43.10%)p 1.30( 56.21%)d 0.02( 0.70%) 0.0000 0.6550 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7492 0.0265 0.0000 0.0000 0.0000 0.0000 0.0836 2. (2.00000) BD ( 2) C 1 - O 2 ( 22.72%) 0.4766* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0683 0.0000 0.0000 0.0000 ( 77.28%) 0.8791* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0627 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.72%) 0.4766* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0683 0.0000 0.0000 ( 77.28%) 0.8791* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0627 0.0000 0.0000 4. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 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. (1.99986) CR ( 1) O 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 6. (1.99896) LP ( 1) C 1 s( 76.79%)p 0.30( 23.18%)d 0.00( 0.03%) -0.0001 0.8759 -0.0264 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4801 -0.0348 0.0000 0.0000 0.0000 0.0000 -0.0174 7. (1.99297) LP ( 1) O 2 s( 56.98%)p 0.75( 42.93%)d 0.00( 0.08%) -0.0002 0.7544 -0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.6551 0.0117 0.0000 0.0000 0.0000 0.0000 -0.0289 8. (0.00712) RY*( 1) C 1 s( 55.23%)p 0.80( 44.30%)d 0.01( 0.46%) 0.0000 -0.0851 0.7381 0.0176 0.0000 0.0000 0.0000 0.0000 -0.1463 -0.6493 0.0000 0.0000 0.0000 0.0000 -0.0680 9. (0.00004) RY*( 2) C 1 s( 16.92%)p 1.74( 29.41%)d 3.17( 53.67%) 10. (0.00001) RY*( 3) C 1 s( 25.55%)p 1.13( 28.95%)d 1.78( 45.50%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00122) RY*( 1) O 2 s( 11.35%)p 4.35( 49.39%)d 3.46( 39.26%) 0.0000 -0.0420 0.3343 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0774 0.6985 0.0000 0.0000 0.0000 0.0000 0.6266 19. (0.00000) RY*( 2) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 81.10%)p 0.23( 18.90%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 7.47%)p 4.36( 32.57%)d 8.02( 59.95%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 71.60%) 0.8462* C 1 s( 25.53%)p 2.90( 74.16%)d 0.01( 0.32%) ( 28.40%) -0.5329* O 2 s( 43.10%)p 1.30( 56.21%)d 0.02( 0.70%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 77.28%) 0.8791* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 22.72%) -0.4766* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 77.28%) 0.8791* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 22.72%) -0.4766* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 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 - O 2 / 8. RY*( 1) C 1 0.73 1.59 0.030 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.54 11.35 0.118 5. CR ( 1) O 2 / 8. RY*( 1) C 1 2.88 19.41 0.212 6. LP ( 1) C 1 / 18. RY*( 1) O 2 1.58 1.65 0.045 7. LP ( 1) O 2 / 8. RY*( 1) C 1 6.77 1.19 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.19307 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.47299 3. BD ( 3) C 1 - O 2 2.00000 -0.47299 4. CR ( 1) C 1 1.99981 -10.19246 18(v) 5. CR ( 1) O 2 1.99986 -19.01512 8(v) 6. LP ( 1) C 1 1.99896 -0.49195 18(v) 7. LP ( 1) O 2 1.99297 -0.78829 8(v) 8. RY*( 1) C 1 0.00712 0.39679 9. RY*( 2) C 1 0.00004 1.49238 10. RY*( 3) C 1 0.00001 1.26671 11. RY*( 4) C 1 0.00000 0.28418 12. RY*( 5) C 1 0.00000 22.52559 13. RY*( 6) C 1 0.00000 1.60572 14. RY*( 7) C 1 0.00000 2.16057 15. RY*( 8) C 1 0.00000 2.16057 16. RY*( 9) C 1 0.00000 1.60571 17. RY*( 10) C 1 0.00000 0.28418 18. RY*( 1) O 2 0.00122 1.15465 19. RY*( 2) O 2 0.00000 41.42913 20. RY*( 3) O 2 0.00000 0.66326 21. RY*( 4) O 2 0.00000 0.66326 22. RY*( 5) O 2 0.00000 1.51033 23. RY*( 6) O 2 0.00000 1.80105 24. RY*( 7) O 2 0.00000 1.88631 25. RY*( 8) O 2 0.00000 1.88631 26. RY*( 9) O 2 0.00000 1.80105 27. RY*( 10) O 2 0.00001 2.19576 28. BD*( 1) C 1 - O 2 0.00000 0.74399 29. BD*( 2) C 1 - O 2 0.00000 0.01935 30. BD*( 3) C 1 - O 2 0.00000 0.01935 ------------------------------- Total Lewis 13.99160 ( 99.9400%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00840 ( 0.0600%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-XP-20100218BZYL|SP|RB3LYP|Gen|C1O1|ADMINISTRATOR|25-Sep-2012| 0||# b3lyp pop=nboread gen||Title Card Required||0,1|C,0,0.,0.,-0.6537 81|O,0,0.,0.,0.490336||Version=IA32W-G09RevB.01|State=1-SG|HF=-113.328 6575|RMSD=4.258e-009|Dipole=0.,0.,0.0574235|Quadrupole=0.5350693,0.535 0693,-1.0701386,0.,0.,0.|PG=C*V [C*(C1O1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 25 12:14:21 2012. |
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