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11shishui

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[交流] 【求助】请各位大侠看看这个gaussian为啥不能运行已有7人参与

#T B3LYP opt freq pop=nboread  gen Pseudo=Read

NaI

0 1
I    0 0.000000 0.000000 0.470480
Na 0 0.000000 0.000000 -2.266856

Na  0
6-31g(d)
****
I  0
lanl2dz
****

I  0
lanl2dz

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1楼2010-06-18 16:33:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Jenny0428

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★
heyo_123(金币+1):鼓励交流！！ 2010-06-18 17:18:25

输入文件格式有误，B3LYP/gen

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2楼2010-06-18 17:03:08

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yjcmwgk

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★
heyo_123(金币+1):鼓励应助！！！ 2010-06-18 17:18:07
11shishui(金币+4): 2010-06-19 10:18:18

文件最后少了一行关于nbo的说明
正确格式
#T B3LYP opt freq pop=nboread  gen Pseudo=Read

NaI

0 1
I    0 0.000000 0.000000 0.470480
Na 0 0.000000 0.000000 -2.266856

Na  0
6-31g(d)
****
I  0
lanl2dz
****

I  0
lanl2dz

$NBO BNDIDX $END

又及：
你确认NaI是分子吗？NaI应该是离子晶体，你这个输入文件是分子体系的……这不是驴唇不对马嘴嘛……汗哦

[ Last edited by yjcmwgk on 2010-6-18 at 17:09 ]

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3楼2010-06-18 17:07:05

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yjcmwgk

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引用回帖:

Originally posted by Jenny0428 at 2010-06-18 17:03:08:
输入文件格式有误，B3LYP/gen

这个没错。gen pseudo=read跟genecp等价。gen pseudo=read是G98格式，而genecp是G03格式
这个细节告诉小朋友们，楼主肯定是一位高斯滴前辈。

[ Last edited by yjcmwgk on 2010-6-18 at 17:26 ]

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4楼2010-06-18 17:07:44

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chongchong11

支持！！！！

5楼2010-06-18 18:56:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

11shishui

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引用回帖:

Originally posted by Jenny0428 at 2010-06-18 17:03:08:
输入文件格式有误，B3LYP/gen

这个应该没错，

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6楼2010-06-18 19:16:45

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11shishui

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引用回帖:

Originally posted by yjcmwgk at 2010-06-18 17:07:05:
文件最后少了一行关于nbo的说明
正确格式
#T B3LYP opt freq pop=nboread gen Pseudo=Read

NaI

0 1
I 0 0.000000 0.000000 0.470480
Na 0 0.000000 0.000000 -2.266856

Na ...

大哥，按你说的这个程序，也不能运行啊，

再者分子和离子有什么区别么，可以举个例子么

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7楼2010-06-18 19:18:05

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11shishui

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引用回帖:

Originally posted by yjcmwgk at 2010-06-18 17:07:44:

这个没错。gen pseudo=read跟genecp等价。gen pseudo=read是G98格式，而genecp是G03格式
这个细节告诉小朋友们，楼主肯定是一位高斯滴前辈。

[ Last edited by yjcmwgk on 2010-6-18 at 17:26 ]

兄弟，按照你这个程序修改，也会发生死链接

怎么回事呢这是？

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8楼2010-06-18 19:21:04

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yjcmwgk

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我替你运行了一次，完全正常，out文件如下。小弟弟要乖，不要连运行都懒得做

Entering Link 1 = d:\programfiles\Gaussian03\l1.exe PID=    3296.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
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 DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
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 03, Revision B.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.03 4-May-2003
               18-Jun-2010
*********************************************
---------------------------------------------
#T B3LYP opt freq pop=nboread gen Pseudo=Read
---------------------------------------------
---
NaI
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
I                   0    0.       0.       0.47048
Na                0    0.       0.    -2.26686

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.7373       estimate D2E/DX2             !
--------------------------------------------------------------------------------
Number of steps in this run=  20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Framework group  C*V[C*(NaI)]
Deg. of freedom    1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       53          0       0.000000 0.000000 0.470480
2       11          0       0.000000 0.000000 -2.266856
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    3.4652655    3.4652655
===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
  Center    Atomic    Valence    Angular    Power                                                    Coordinates
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient             X          Y          Z
===================================================================================================================================
1       53          7                                                                      0.000000  0.000000  0.889078
                                    F and up
                                                   0       1.0715702    -0.07476210
                                                   1    44.1936028    -30.08112240
                                                   2    12.9367609    -75.37227210
                                                   2       3.1956412    -22.05637580
                                                   2       0.8589806    -1.69795850
                                    S - F
                                                   0    127.9202670       2.93800360
                                                   1    78.6211465    41.24712670
                                                   2    36.5146237    287.86800950
                                                   2       9.9065681    114.37585060
                                                   2       1.9420086    37.65477140
                                    P - F
                                                   0    13.0035304       2.22226300
                                                   1    76.0331404    39.40908310
                                                   2    24.1961684    177.40750020
                                                   2       6.4053433    77.98894620
                                                   2       1.5851786    25.75476410
                                    D - F
                                                   0    40.4278108       7.05243600
                                                   1    28.9084375    33.30416350
                                                   2    15.6268936    186.94538750
                                                   2       4.1442856    71.96883610
                                                   2       0.9377235       9.36306570
2       11                                                                                  0.000000  0.000000 -4.283738
                                 No pseudopotential on this center.
===================================================================================================================================
26 basis functions, 64 primitive gaussians, 27 cartesian basis functions
   9 alpha electrons       9 beta electrons
   nuclear repulsion energy       14.8855109636 Hartrees.

Warning!  I  atom 1 may be hypervalent but has no d functions.

NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    45 NPrTT=    311 LenC2=    46 LenP2D=    311.
LDataN:  DoStor=F MaxTD1= 5 Len=  102
LDataN:  DoStor=T MaxTD1= 5 Len=  102
Defaulting to unpruned grid for atomic number  53.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  53.
Initial guess orbital symmetries:
   Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
   Virtual (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
               (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG)
Defaulting to unpruned grid for atomic number  53.
SCF Done:  E(RB+HF-LYP) =  -173.756859878    A.U. after 11 cycles
         Convg  = 0.7661D-09          -V/T =  2.0547
         S**2 = 0.0000

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
   Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
               (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha  occ. eigenvalues --  -38.54036  -2.27873  -1.21047  -1.21047  -1.20966
Alpha  occ. eigenvalues -- -0.58706  -0.22954  -0.20704  -0.20704
Alpha virt. eigenvalues -- -0.08104  -0.00727  -0.00727 0.01936 0.06918
Alpha virt. eigenvalues -- 0.10555 0.10555 0.15471 0.32045 0.32045
Alpha virt. eigenvalues -- 0.32116 0.32116 0.35222 0.47846 0.47846
Alpha virt. eigenvalues -- 0.54197  10.79038
      Condensed to atoms (all electrons):
Mulliken atomic charges:
            1
   1  I -0.460808
   2  Na 0.460808
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  I -0.460808
   2  Na 0.460808
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  = 254.5879
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z= -8.9611  Tot=    8.9611
******************************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: NaI

Storage needed:    2216 in NPA,    2804 in NBO ( 6291439 available)

NATURAL POPULATIONS:  Natural atomic orbital occupancies

NAO  Atom  No  lang Type(AO) Occupancy    Energy
----------------------------------------------------------
   1 I 1  S    Val( 5S)    1.99191    -0.58305
   2 I 1  S    Ryd( 6S)    0.00013    10.32975
   3 I 1  px    Val( 5p)    1.98412    -0.20513
   4 I 1  px    Ryd( 6p)    0.00009    0.46682
   5 I 1  py    Val( 5p)    1.98412    -0.20513
   6 I 1  py    Ryd( 6p)    0.00009    0.46682
   7 I 1  pz    Val( 5p)    1.86421    -0.22170
   8 I 1  pz    Ryd( 6p)    0.00039    0.53226

   9 Na 2  S    Cor( 1S)    2.00000    -31.76309
10 Na 2  S    Cor( 2S)    1.99999    -9.05174
11 Na 2  S    Val( 3S)    0.13850    -0.06165
12 Na 2  S    Ryd( 4S)    0.00009    0.10230
13 Na 2  px    Cor( 2p)    1.99998    -1.21037
14 Na 2  px    Ryd( 3p)    0.01451    0.01298
15 Na 2  px    Ryd( 4p)    0.00006    0.09126
16 Na 2  py    Cor( 2p)    1.99998    -1.21037
17 Na 2  py    Ryd( 3p)    0.01451    0.01298
18 Na 2  py    Ryd( 4p)    0.00006    0.09126
19 Na 2  pz    Cor( 2p)    1.99948    -1.20808
20 Na 2  pz    Ryd( 4p)    0.00243    0.40442
21 Na 2  pz    Ryd( 3p)    0.00156    0.09746
22 Na 2  dxy Ryd( 3d)    0.00000    0.32045
23 Na 2  dxz Ryd( 3d)    0.00124    0.32483
24 Na 2  dyz Ryd( 3d)    0.00124    0.32483
25 Na 2  dx2y2  Ryd( 3d)    0.00000    0.32045
26 Na 2  dz2 Ryd( 3d)    0.00132    0.42456

[ 46 electrons found in the effective core potential]

WARNING:  Population inversion found on atom Na 2

Summary of Natural Population Analysis:

                                    Natural Population
            Natural  -----------------------------------------------
Atom  No Charge       Core    Valence Rydberg    Total
-----------------------------------------------------------------------
   I 1 -0.82505    46.00000    7.82435 0.00070 53.82505
   Na 2 0.82505    9.99942    0.13850 0.03702 10.17495
=======================================================================
* Total * 0.00000    55.99942    7.96285 0.03773 64.00000

                              Natural Population
--------------------------------------------------------
Effective Core          46.00000
Core                      9.99942 ( 99.9942% of  10)
Valence                   7.96285 ( 99.5357% of 8)
Natural Minimal Basis    63.96227 ( 99.9411% of  64)
Natural Rydberg Basis    0.03773 (  0.0589% of  64)
--------------------------------------------------------

Atom  No       Natural Electron Configuration
----------------------------------------------------------------------------
   I 1    [core]5S( 1.99)5p( 5.83)
   Na 2    [core]3S( 0.14)3p( 0.03)

Wiberg bond index matrix in the NAO basis:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.3289
2. Na  0.3289  0.0000

Wiberg bond index, Totals by atom:

   Atom 1
   ---- ------
1.  I  0.3289
2. Na  0.3289

Atom-atom overlap-weighted NAO bond order:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.3692
2. Na  0.3692  0.0000

Atom-atom overlap-weighted NAO bond order, Totals by atom:

   Atom 1
   ---- ------
1.  I  0.3692
2. Na  0.3692

MO bond order:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.0302
2. Na  0.0302  0.0000

MO atomic valencies:

   Atom 1
   ---- ------
1.  I  0.0302
2. Na  0.0302

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 63.96769 0.03231    5 1 0 3    0    0 0.00
-----------------------------------------------------------------------------

Structure accepted: No low occupancy Lewis orbitals

--------------------------------------------------------
Effective Core          46.00000
Core                   9.99942 ( 99.994% of  10)
Valence Lewis          7.96827 ( 99.603% of 8)
  ==================    ============================
Total Lewis             63.96769 ( 99.950% of  64)
  -----------------------------------------------------
Valence non-Lewis       0.00050 (  0.001% of  64)
Rydberg non-Lewis       0.03181 (  0.050% of  64)
  ==================    ============================
Total non-Lewis          0.03231 (  0.050% of  64)
--------------------------------------------------------

   (Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
   1. (2.00000) BD ( 1) I 1 -Na 2
            ( 92.84%) 0.9635* I 1 s(  5.56%)p16.99( 94.44%)
                                       -0.2357  0.0082  0.0000  0.0000  0.0000
                                          0.0000  0.9717  0.0142
            (  7.16%) 0.2676*Na 2 s( 96.35%)p 0.03(  2.74%)d 0.01(  0.90%)
                                          0.0000  0.0000 -0.9816 -0.0002  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000 -0.1298  0.1028  0.0000  0.0000
                                          0.0000  0.0000 -0.0951
   2. (2.00000) CR ( 1)Na 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
                                          0.0000  0.0000  0.0000
   3. (1.99999) CR ( 2)Na 2          s(100.00%)
                                          0.0000  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  0.0000  0.0000
   4. (1.99998) CR ( 3)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  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
   5. (1.99998) CR ( 4)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  1.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000
   6. (1.99948) CR ( 5)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          1.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000
   7. (1.99986) LP ( 1) I 1          s( 94.45%)p 0.06(  5.55%)
                                          0.9718  0.0018  0.0000  0.0000  0.0000
                                          0.0000  0.2356  0.0019
   8. (1.98421) LP ( 2) I 1          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  1.0000 -0.0067  0.0000
                                          0.0000  0.0000  0.0000
   9. (1.98421) LP ( 3) I 1          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  1.0000
                                       -0.0067  0.0000  0.0000
10. (0.00000) RY*( 1) I 1          s( 99.99%)p 0.00(  0.01%)
11. (0.00001) RY*( 2) I 1          s(  0.00%)p 1.00(100.00%)
12. (0.00000) RY*( 3) I 1          s(  0.00%)p 1.00(100.00%)
13. (0.00000) RY*( 4) I 1          s(  0.00%)p 1.00(100.00%)
14. (0.01580) RY*( 1)Na 2          s(  0.00%)p 1.00( 92.23%)d 0.08(  7.77%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.9583  0.0625  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.2788
                                          0.0000  0.0000  0.0000
15. (0.01580) RY*( 2)Na 2          s(  0.00%)p 1.00( 92.23%)d 0.08(  7.77%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.9583  0.0625
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.2788  0.0000  0.0000
16. (0.00015) RY*( 3)Na 2          s( 58.29%)p 0.66( 38.30%)d 0.06(  3.41%)
                                          0.0000  0.0000 -0.0055  0.7635  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000 -0.2664 -0.5586  0.0000  0.0000
                                          0.0000  0.0000 -0.1846
17. (0.00002) RY*( 4)Na 2          s(  2.08%)p45.74( 95.05%)d 1.38(  2.87%)
18. (0.00002) RY*( 5)Na 2          s(  0.00%)p 1.00(  7.81%)d11.81( 92.19%)
19. (0.00002) RY*( 6)Na 2          s(  0.00%)p 1.00(  7.81%)d11.81( 92.19%)
20. (0.00000) RY*( 7)Na 2          s( 36.12%)p 1.70( 61.56%)d 0.06(  2.32%)
21. (0.00000) RY*( 8)Na 2          s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
22. (0.00000) RY*( 9)Na 2          s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
23. (0.00000) RY*(10)Na 2          s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
24. (0.00000) RY*(11)Na 2          s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
25. (0.00000) RY*(12)Na 2          s(  7.15%)p 0.33(  2.35%)d12.65( 90.49%)
26. (0.00050) BD*( 1) I 1 -Na 2
            (  7.16%) 0.2676* I 1 s(  5.56%)p16.99( 94.44%)
                                          0.2357 -0.0082  0.0000  0.0000  0.0000
                                          0.0000 -0.9717 -0.0142
            ( 92.84%)  -0.9635*Na 2 s( 96.35%)p 0.03(  2.74%)d 0.01(  0.90%)
                                          0.0000  0.0000  0.9816  0.0002  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.1298 -0.1028  0.0000  0.0000
                                          0.0000  0.0000  0.0951

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
======================================================================================
8. LP ( 2) I 1          --    --    90.0 0.0 --    --    -- --
9. LP ( 3) I 1          --    --    90.0 90.0 --    --    -- --

Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

   Threshold for printing: 0.50 kcal/mol
                                                                           E(2)  E(j)-E(i) F(i,j)
      Donor NBO (i)                   Acceptor NBO (j)                kcal/mol a.u. a.u.
===================================================================================================

within unit  1
8. LP ( 2) I 1             / 14. RY*( 1)Na 2                   2.56 0.25 0.023
9. LP ( 3) I 1             / 15. RY*( 2)Na 2                   2.56 0.25 0.023

Natural Bond Orbitals (Summary):

                                                         Principal Delocalizations
         NBO                      Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit  1  (INa)
1. BD ( 1) I 1 -Na 2       2.00000 -0.26749
2. CR ( 1)Na 2                2.00000 -31.76309
3. CR ( 2)Na 2                1.99999 -9.05174
4. CR ( 3)Na 2                1.99998 -1.21037
5. CR ( 4)Na 2                1.99998 -1.21037
6. CR ( 5)Na 2                1.99948 -1.20808
7. LP ( 1) I 1                1.99986 -0.55456
8. LP ( 2) I 1                1.98421 -0.20509  14(v)
9. LP ( 3) I 1                1.98421 -0.20509  15(v)
  10. RY*( 1) I 1                0.00000 10.32997
  11. RY*( 2) I 1                0.00001    0.53202
  12. RY*( 3) I 1                0.00000    0.46679
  13. RY*( 4) I 1                0.00000    0.46679
  14. RY*( 1)Na 2                0.01580    0.04719
  15. RY*( 2)Na 2                0.01580    0.04719
  16. RY*( 3)Na 2                0.00015    0.05672
  17. RY*( 4)Na 2                0.00002    0.31579
  18. RY*( 5)Na 2                0.00002    0.28662
  19. RY*( 6)Na 2                0.00002    0.28662
  20. RY*( 7)Na 2                0.00000    0.13526
  21. RY*( 8)Na 2                0.00000    0.32045
  22. RY*( 9)Na 2                0.00000    0.09526
  23. RY*(  10)Na 2                0.00000    0.09526
  24. RY*(  11)Na 2                0.00000    0.32045
  25. RY*(  12)Na 2                0.00000    0.49788
  26. BD*( 1) I 1 -Na 2       0.00050 -0.02124
   -------------------------------
            Total Lewis 63.96769  ( 99.9495%)
      Valence non-Lewis 0.00050  (  0.0008%)
      Rydberg non-Lewis 0.03181  (  0.0497%)
   -------------------------------
         Total unit  1 64.00000  (100.0000%)
         Charge unit  1 0.00000
4 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    45 NPrTT=    311 LenC2=    46 LenP2D=    311.
LDataN:  DoStor=F MaxTD1= 6 Len=  172
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Defaulting to unpruned grid for atomic number  53.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal  Forces:  Max    0.000000039 RMS    0.000000039
Step number 1 out of a maximum of  20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
   Eigenvalues --- 0.06073
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000000
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       5.17282 0.00000 0.00000 0.00000 0.00000 5.17281
      Item             Value    Threshold  Converged?
Maximum Force          0.000000    0.000450    YES
RMS    Force          0.000000    0.000300    YES
Maximum Displacement    0.000000    0.001800    YES
RMS    Displacement    0.000000    0.001200    YES
Optimization completed.
-- Stationary point found.
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.7373       -DE/DX = 0.0                !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1|1|UNPC-UNK|FOpt|RB3LYP|Gen|I1Na1|PCUSER|18-Jun-2010|0||#T B3LYP OPT
FREQ POP=NBOREAD GEN PSEUDO=READ||NaI||0,1|I,0.,0.,0.47048|Na,0.,0.,-2
.266856||Version=x86-Win32-G03RevB.03|State=1-SG|HF=-173.7568599|RMSD=
7.661e-010|RMSF=2.236e-008|Dipole=0.,0.,-3.5255874|PG=C*V [C*(Na1I1)]|
|@

MAN IS A SINGULAR CREATURE.  HE HAS A SET OF GIFTS
WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT,
UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE --
HE IS A SHAPER OF THE LANDSCAPE.

                     -- JACOB BRONOWSKI
Job cpu time:  0 days  0 hours  0 minutes 12.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    4 Scr=    1
Normal termination of Gaussian 03 at Fri Jun 18 20:14:20 2010.
Link1:  Proceeding to internal job step number  2.
----------------------------------------------------------------
#T Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/ChkBas Freq
----------------------------------------------------------------
---
NaI
---
Redundant internal coordinates taken from checkpoint file:
gxx.chk
Charge =  0 Multiplicity = 1
I,0,0.,0.,0.47048
Na,0,0.,0.,-2.266856
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.7373       calculate D2E/DX2 analytically  !
--------------------------------------------------------------------------------
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Framework group  C*V[C*(NaI)]
Deg. of freedom    1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       53          0       0.000000 0.000000 0.470480
2       11          0       0.000000 0.000000 -2.266856
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    3.4652655    3.4652655
Pseudo-potential data read from chk file.
26 basis functions, 64 primitive gaussians, 27 cartesian basis functions
   9 alpha electrons       9 beta electrons
   nuclear repulsion energy       14.8855109636 Hartrees.

Warning!  I  atom 1 may be hypervalent but has no d functions.

NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    45 NPrTT=    311 LenC2=    46 LenP2D=    311.
LDataN:  DoStor=F MaxTD1= 5 Len=  102
LDataN:  DoStor=T MaxTD1= 5 Len=  102
Defaulting to unpruned grid for atomic number  53.
Initial guess read from the checkpoint file:
gxx.chk
Initial guess orbital symmetries:
   Occupied  (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
   Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
               (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
Defaulting to unpruned grid for atomic number  53.
SCF Done:  E(RB+HF-LYP) =  -173.756859878    A.U. after 1 cycles
         Convg  = 0.5518D-10          -V/T =  2.0547
         S**2 = 0.0000
NROrb=    26 NOA=    9 NOB=    9 NVA= 17 NVB= 17
4 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    45 NPrTT=    311 LenC2=    46 LenP2D=    311.
LDataN:  DoStor=F MaxTD1= 6 Len=  172
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
End of Minotr Frequency-dependent properties file 721 does not exist.

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
   Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
               (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha  occ. eigenvalues --  -38.54036  -2.27873  -1.21047  -1.21047  -1.20966
Alpha  occ. eigenvalues -- -0.58706  -0.22954  -0.20704  -0.20704
Alpha virt. eigenvalues -- -0.08104  -0.00727  -0.00727 0.01936 0.06918
Alpha virt. eigenvalues -- 0.10555 0.10555 0.15471 0.32045 0.32045
Alpha virt. eigenvalues -- 0.32116 0.32116 0.35222 0.47846 0.47846
Alpha virt. eigenvalues -- 0.54197  10.79038
      Condensed to atoms (all electrons):
Mulliken atomic charges:
            1
   1  I -0.460808
   2  Na 0.460808
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  I -0.460808
   2  Na 0.460808
Sum of Mulliken charges= 0.00000
APT atomic charges:
            1
   1  I -0.710224
   2  Na 0.710224
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
            1
   1  I -0.710224
   2  Na 0.710224
Sum of APT charges= 0.00000
Electronic spatial extent (au):  = 254.5879
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z= -8.9611  Tot=    8.9611
  Exact polarizability:  30.176 0.000  30.176 0.000 0.000  70.473
Approx polarizability:  28.436 0.000  28.436 0.000 0.000  95.090
******************************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: NaI

Storage needed:    2216 in NPA,    2804 in NBO ( 6291439 available)

NATURAL POPULATIONS:  Natural atomic orbital occupancies

NAO  Atom  No  lang Type(AO) Occupancy    Energy
----------------------------------------------------------
   1 I 1  S    Val( 5S)    1.99191    -0.58305
   2 I 1  S    Ryd( 6S)    0.00013    10.32975
   3 I 1  px    Val( 5p)    1.98412    -0.20513
   4 I 1  px    Ryd( 6p)    0.00009    0.46682
   5 I 1  py    Val( 5p)    1.98412    -0.20513
   6 I 1  py    Ryd( 6p)    0.00009    0.46682
   7 I 1  pz    Val( 5p)    1.86421    -0.22170
   8 I 1  pz    Ryd( 6p)    0.00039    0.53226

   9 Na 2  S    Cor( 1S)    2.00000    -31.76309
10 Na 2  S    Cor( 2S)    1.99999    -9.05174
11 Na 2  S    Val( 3S)    0.13850    -0.06165
12 Na 2  S    Ryd( 4S)    0.00009    0.10230
13 Na 2  px    Cor( 2p)    1.99998    -1.21037
14 Na 2  px    Ryd( 3p)    0.01451    0.01298
15 Na 2  px    Ryd( 4p)    0.00006    0.09126
16 Na 2  py    Cor( 2p)    1.99998    -1.21037
17 Na 2  py    Ryd( 3p)    0.01451    0.01298
18 Na 2  py    Ryd( 4p)    0.00006    0.09126
19 Na 2  pz    Cor( 2p)    1.99948    -1.20808
20 Na 2  pz    Ryd( 4p)    0.00243    0.40442
21 Na 2  pz    Ryd( 3p)    0.00156    0.09746
22 Na 2  dxy Ryd( 3d)    0.00000    0.32045
23 Na 2  dxz Ryd( 3d)    0.00124    0.32483
24 Na 2  dyz Ryd( 3d)    0.00124    0.32483
25 Na 2  dx2y2  Ryd( 3d)    0.00000    0.32045
26 Na 2  dz2 Ryd( 3d)    0.00132    0.42456

[ 46 electrons found in the effective core potential]

WARNING:  Population inversion found on atom Na 2

Summary of Natural Population Analysis:

                                    Natural Population
            Natural  -----------------------------------------------
Atom  No Charge       Core    Valence Rydberg    Total
-----------------------------------------------------------------------
   I 1 -0.82505    46.00000    7.82435 0.00070 53.82505
   Na 2 0.82505    9.99942    0.13850 0.03702 10.17495
=======================================================================
* Total * 0.00000    55.99942    7.96285 0.03773 64.00000

                              Natural Population
--------------------------------------------------------
Effective Core          46.00000
Core                      9.99942 ( 99.9942% of  10)
Valence                   7.96285 ( 99.5357% of 8)
Natural Minimal Basis    63.96227 ( 99.9411% of  64)
Natural Rydberg Basis    0.03773 (  0.0589% of  64)
--------------------------------------------------------

Atom  No       Natural Electron Configuration
----------------------------------------------------------------------------
   I 1    [core]5S( 1.99)5p( 5.83)
   Na 2    [core]3S( 0.14)3p( 0.03)

Wiberg bond index matrix in the NAO basis:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.3289
2. Na  0.3289  0.0000

Wiberg bond index, Totals by atom:

   Atom 1
   ---- ------
1.  I  0.3289
2. Na  0.3289

Atom-atom overlap-weighted NAO bond order:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.3692
2. Na  0.3692  0.0000

Atom-atom overlap-weighted NAO bond order, Totals by atom:

   Atom 1
   ---- ------
1.  I  0.3692
2. Na  0.3692

MO bond order:

   Atom 1    2
   ---- ------  ------
1.  I  0.0000  0.0302
2. Na  0.0302  0.0000

MO atomic valencies:

   Atom 1
   ---- ------
1.  I  0.0302
2. Na  0.0302

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 63.96769 0.03231    5 1 0 3    0    0 0.00
-----------------------------------------------------------------------------

Structure accepted: No low occupancy Lewis orbitals

--------------------------------------------------------
Effective Core          46.00000
Core                   9.99942 ( 99.994% of  10)
Valence Lewis          7.96827 ( 99.603% of 8)
  ==================    ============================
Total Lewis             63.96769 ( 99.950% of  64)
  -----------------------------------------------------
Valence non-Lewis       0.00050 (  0.001% of  64)
Rydberg non-Lewis       0.03181 (  0.050% of  64)
  ==================    ============================
Total non-Lewis          0.03231 (  0.050% of  64)
--------------------------------------------------------

   (Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
   1. (2.00000) BD ( 1) I 1 -Na 2
            ( 92.84%) 0.9635* I 1 s(  5.56%)p16.99( 94.44%)
                                       -0.2357  0.0082  0.0000  0.0000  0.0000
                                          0.0000  0.9717  0.0142
            (  7.16%) 0.2676*Na 2 s( 96.35%)p 0.03(  2.74%)d 0.01(  0.90%)
                                          0.0000  0.0000 -0.9816 -0.0002  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000 -0.1298  0.1028  0.0000  0.0000
                                          0.0000  0.0000 -0.0951
   2. (2.00000) CR ( 1)Na 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
                                          0.0000  0.0000  0.0000
   3. (1.99999) CR ( 2)Na 2          s(100.00%)
                                          0.0000  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  0.0000  0.0000
   4. (1.99998) CR ( 3)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  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
   5. (1.99998) CR ( 4)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  1.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000
   6. (1.99948) CR ( 5)Na 2          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          1.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000
   7. (1.99986) LP ( 1) I 1          s( 94.45%)p 0.06(  5.55%)
                                          0.9718  0.0018  0.0000  0.0000  0.0000
                                          0.0000  0.2356  0.0019
   8. (1.98421) LP ( 2) I 1          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  1.0000 -0.0067  0.0000
                                          0.0000  0.0000  0.0000
   9. (1.98421) LP ( 3) I 1          s(  0.00%)p 1.00(100.00%)
                                          0.0000  0.0000  0.0000  0.0000  1.0000
                                       -0.0067  0.0000  0.0000
10. (0.00000) RY*( 1) I 1          s( 99.99%)p 0.00(  0.01%)
11. (0.00001) RY*( 2) I 1          s(  0.00%)p 1.00(100.00%)
12. (0.00000) RY*( 3) I 1          s(  0.00%)p 1.00(100.00%)
13. (0.00000) RY*( 4) I 1          s(  0.00%)p 1.00(100.00%)
14. (0.01580) RY*( 1)Na 2          s(  0.00%)p 1.00( 92.23%)d 0.08(  7.77%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.9583  0.0625  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.2788
                                          0.0000  0.0000  0.0000
15. (0.01580) RY*( 2)Na 2          s(  0.00%)p 1.00( 92.23%)d 0.08(  7.77%)
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.0000  0.0000  0.9583  0.0625
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.2788  0.0000  0.0000
16. (0.00015) RY*( 3)Na 2          s( 58.29%)p 0.66( 38.30%)d 0.06(  3.41%)
                                          0.0000  0.0000 -0.0055  0.7635  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000 -0.2664 -0.5586  0.0000  0.0000
                                          0.0000  0.0000 -0.1846
17. (0.00002) RY*( 4)Na 2          s(  2.08%)p45.74( 95.05%)d 1.38(  2.87%)
18. (0.00002) RY*( 5)Na 2          s(  0.00%)p 1.00(  7.81%)d11.81( 92.19%)
19. (0.00002) RY*( 6)Na 2          s(  0.00%)p 1.00(  7.81%)d11.81( 92.19%)
20. (0.00000) RY*( 7)Na 2          s( 36.12%)p 1.70( 61.56%)d 0.06(  2.32%)
21. (0.00000) RY*( 8)Na 2          s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
22. (0.00000) RY*( 9)Na 2          s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
23. (0.00000) RY*(10)Na 2          s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
24. (0.00000) RY*(11)Na 2          s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
25. (0.00000) RY*(12)Na 2          s(  7.15%)p 0.33(  2.35%)d12.65( 90.49%)
26. (0.00050) BD*( 1) I 1 -Na 2
            (  7.16%) 0.2676* I 1 s(  5.56%)p16.99( 94.44%)
                                          0.2357 -0.0082  0.0000  0.0000  0.0000
                                          0.0000 -0.9717 -0.0142
            ( 92.84%)  -0.9635*Na 2 s( 96.35%)p 0.03(  2.74%)d 0.01(  0.90%)
                                          0.0000  0.0000  0.9816  0.0002  0.0000
                                          0.0000  0.0000  0.0000  0.0000  0.0000
                                          0.0000  0.1298 -0.1028  0.0000  0.0000
                                          0.0000  0.0000  0.0951

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
======================================================================================
8. LP ( 2) I 1          --    --    90.0 0.0 --    --    -- --
9. LP ( 3) I 1          --    --    90.0 90.0 --    --    -- --

Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

   Threshold for printing: 0.50 kcal/mol
                                                                           E(2)  E(j)-E(i) F(i,j)
      Donor NBO (i)                   Acceptor NBO (j)                kcal/mol a.u. a.u.
===================================================================================================

within unit  1
8. LP ( 2) I 1             / 14. RY*( 1)Na 2                   2.56 0.25 0.023
9. LP ( 3) I 1             / 15. RY*( 2)Na 2                   2.56 0.25 0.023

Natural Bond Orbitals (Summary):

                                                         Principal Delocalizations
         NBO                      Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit  1  (INa)
1. BD ( 1) I 1 -Na 2       2.00000 -0.26749
2. CR ( 1)Na 2                2.00000 -31.76309
3. CR ( 2)Na 2                1.99999 -9.05174
4. CR ( 3)Na 2                1.99998 -1.21037
5. CR ( 4)Na 2                1.99998 -1.21037
6. CR ( 5)Na 2                1.99948 -1.20808
7. LP ( 1) I 1                1.99986 -0.55456
8. LP ( 2) I 1                1.98421 -0.20509  14(v)
9. LP ( 3) I 1                1.98421 -0.20509  15(v)
  10. RY*( 1) I 1                0.00000 10.32997
  11. RY*( 2) I 1                0.00001    0.53202
  12. RY*( 3) I 1                0.00000    0.46679
  13. RY*( 4) I 1                0.00000    0.46679
  14. RY*( 1)Na 2                0.01580    0.04719
  15. RY*( 2)Na 2                0.01580    0.04719
  16. RY*( 3)Na 2                0.00015    0.05672
  17. RY*( 4)Na 2                0.00002    0.31579
  18. RY*( 5)Na 2                0.00002    0.28662
  19. RY*( 6)Na 2                0.00002    0.28662
  20. RY*( 7)Na 2                0.00000    0.13526
  21. RY*( 8)Na 2                0.00000    0.32045
  22. RY*( 9)Na 2                0.00000    0.09526
  23. RY*(  10)Na 2                0.00000    0.09526
  24. RY*(  11)Na 2                0.00000    0.32045
  25. RY*(  12)Na 2                0.00000    0.49788
  26. BD*( 1) I 1 -Na 2       0.00050 -0.02124
   -------------------------------
            Total Lewis 63.96769  ( 99.9495%)
      Valence non-Lewis 0.00050  (  0.0008%)
      Rydberg non-Lewis 0.03181  (  0.0497%)
   -------------------------------
         Total unit  1 64.00000  (100.0000%)
         Charge unit  1 0.00000
4 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    45 NPrTT=    311 LenC2=    46 LenP2D=    311.
LDataN:  DoStor=F MaxTD1= 7 Len=  274
LDataN:  DoStor=T MaxTD1= 7 Len=  274
Defaulting to unpruned grid for atomic number  53.
Full mass-weighted force constant matrix:
Low frequencies --- 0.0014 0.0015 0.0019 3.3616 3.3616  255.1536
Diagonal vibrational polarizability:
      0.0000000    0.0000000    12.1956660
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                  1
                  SG
Frequencies -- 255.1536
Red. masses -- 26.2918
Frc consts  --    1.0085
IR Inten -- 29.5037
Atom AN    X    Y    Z
1  53    0.00 0.00 0.18
2  11    0.00 0.00  -0.98

Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.
Zero-point correction=                         0.000581 (Hartree/Particle)
Thermal correction to Energy=                   0.003421
Thermal correction to Enthalpy=                0.004365
Thermal correction to Gibbs Free Energy=       -0.023902
Sum of electronic and zero-point Energies=          -173.756279
Sum of electronic and thermal Energies=             -173.753439
Sum of electronic and thermal Enthalpies=          -173.752495
Sum of electronic and thermal Free Energies=       -173.780762

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal  Forces:  Max    0.000000039 RMS    0.000000039
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
   Eigenvalues --- 0.04795
Angle between quadratic step and forces=  90.00 degrees.
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000000
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       5.17282 0.00000 0.00000 0.00000 0.00000 5.17281
      Item             Value    Threshold  Converged?
Maximum Force          0.000000    0.000450    YES
RMS    Force          0.000000    0.000300    YES
Maximum Displacement    0.000000    0.001800    YES
RMS    Displacement    0.000001    0.001200    YES
Optimization completed.
-- Stationary point found.
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.7373       -DE/DX = 0.0                !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1|1|UNPC-UNK|Freq|RB3LYP|Gen|I1Na1|PCUSER|18-Jun-2010|0||#T GEOM=ALLCH
ECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/CHKBAS FREQ||NaI||0,1|I,0.,0.,
0.470479625|Na,0.,0.,-2.266856375||Version=x86-Win32-G03RevB.03|State=
1-SG|HF=-173.7568599|RMSD=5.518e-011|RMSF=2.232e-008|Dipole=0.,0.,-3.5
255874|DipoleDeriv=-0.6815895,0.,0.,0.,-0.6815895,0.,0.,0.,-0.7674932,
0.6815895,0.,0.,0.,0.6815895,0.,0.,0.,0.7674932|Polar=30.1757061,0.,30
.1757062,0.,-0.0000003,70.4730654|PG=C*V [C*(Na1I1)]|NImag=0||0.000008
32,0.,0.00000832,0.,0.,0.04795340,-0.00000832,0.,0.,0.00000832,0.,-0.0
0000832,0.,0.,0.00000832,0.,0.,-0.04795340,0.,0.,0.04795340||0.,0.,0.0
0000004,0.,0.,-0.00000004|||@

MAN IS A SINGULAR CREATURE.  HE HAS A SET OF GIFTS
WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT,
UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE --
HE IS A SHAPER OF THE LANDSCAPE.

                     -- JACOB BRONOWSKI
Job cpu time:  0 days  0 hours  0 minutes  9.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    4 Scr=    1
Normal termination of Gaussian 03 at Fri Jun 18 20:14:29 2010.

[ Last edited by yjcmwgk on 2010-6-18 at 20:18 ]

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9楼2010-06-18 20:15:39

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区长最近这么有闲，风格变了啊。跟我有一拼了。哈哈。

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一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以

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