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wynli

铁虫 (小有名气)

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注册: 2010-12-08
专业: 理论和计算化学

[求助] NBO输出文件中怎么读极化数据

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.

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---------------------------------------------------------------
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
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
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---------------------------------------------------------------


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):  =          39.8819
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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