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3867826

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[交流] 【求助】怎么调整分子态的问题？急Fe2+离子为例！已有4人参与

Fe2+离子为了3d6结构，但是我现想算3d54 s1这个的能量怎么操作？
盼高手指导下
怎么改？阿

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拒稿，终于体会到了！乱写接受，认真写拒稿，这就是2和4的区别吗？

1楼2011-03-22 08:57:10

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3d5s1 已经是激发态了, 而且还不是第一激发态, 3d6就至少有三种以上的自旋态: 单重, 三重, 五重, 再加上每重自旋态内的分子态, 这个3d5s1已经不知道是第七第八激发态了, TDDFT算这么高的激发态估计都不准, 有难度哇有难度哇, 呼唤牛人

呼唤牛人

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2楼2011-03-22 10:12:20

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3867826

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Originally posted by tiechong at 2011-03-22 10:12:20:
3d5s1 已经是激发态了, 而且还不是第一激发态, 3d6就至少有三种以上的自旋态: 单重, 三重, 五重, 再加上每重自旋态内的分子态, 这个3d5s1已经不知道是第七第八激发态了, TDDFT算这么高的激发态估计都不准, 有难度 ...

the CCSD(T)
method with WP basis set predicts the correct ordering of the
4F(4s13d2) and 2F(4s13d2) states of Ti+
只想知道这些东西杂处理啊？
如果我知道光谱的我想找上面的电子态怎么处理阿！！！盼牛人！！！

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拒稿，终于体会到了！乱写接受，认真写拒稿，这就是2和4的区别吗？

3楼2011-03-23 09:22:22

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先guess=only pop=regular

根据结果做guess=alter

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更痛苦的是梦没醒路已经不能走了

4楼2011-03-23 12:49:47

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%chk=Fe.chk
#UHF/6-31+g*

Fe ground state: 3d6

+2 5
Fe

--Link1--
%chk=Fe.chk
#UHF/6-31+g* Guess=(Read, alter)

Fe ground state: 3d54s1

+2 5
Fe

10 11

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5楼2011-03-23 15:39:42

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3867826

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Originally posted by coolrainbow at 2011-03-23 15:39:42:
%chk=Fe.chk
#UHF/6-31+g*

Fe ground state: 3d6

+2 5
Fe

--Link1--
%chk=Fe.chk
#UHF/6-31+g* Guess=(Read, alter)

Fe ground state: 3d54s1

+2 5
Fe

10 11

yueqian yihou duo chong du bu fa sheng bianhua ma ?
j

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拒稿，终于体会到了！乱写接受，认真写拒稿，这就是2和4的区别吗？

6楼2011-03-24 16:02:08

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Originally posted by 3867826 at 2011-03-24 16:02:08:
yueqian yihou duo chong du bu fa sheng bianhua ma ?
j

It depends...

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7楼2011-03-24 18:33:53

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3867826

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我这样计算能量怎么是一样的啊！！！！

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拒稿，终于体会到了！乱写接受，认真写拒稿，这就是2和4的区别吗？

8楼2011-03-27 13:03:56

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引用回帖:

Originally posted by 3867826 at 2011-03-27 13:03:56:
我这样计算能量怎么是一样的啊！！！！

%chk=Fe.chk
------------
#UHF/6-31+g*
------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3;
4/7=2/1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
--------------------
Fe ground state: 3d6
--------------------
Symbolic Z-matrix:
Charge =  2 Multiplicity = 5
Fe

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Fe(2+,5)
Framework group  OH[O(Fe)]
Deg. of freedom    0
Full point group                OH
Largest Abelian subgroup       D2H    NOp 8
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Standard basis: 6-31+G(d) (6D, 7F)
There are 15 symmetry adapted basis functions of AG  symmetry.
There are    3 symmetry adapted basis functions of B1G symmetry.
There are    3 symmetry adapted basis functions of B2G symmetry.
There are    3 symmetry adapted basis functions of B3G symmetry.
There are    1 symmetry adapted basis functions of AU  symmetry.
There are    8 symmetry adapted basis functions of B1U symmetry.
There are    8 symmetry adapted basis functions of B2U symmetry.
There are    8 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
49 basis functions, 117 primitive gaussians, 52 cartesian basis functions
14 alpha electrons    10 beta electrons
   nuclear repulsion energy       0.0000000000 Hartrees.
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T  NBF= 15    3    3    3    1    8    8    8
NBsUse= 49 1.00D-06 NBFU= 15    3    3    3    1    8    8    8
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.26D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
               (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
   Virtual (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
               (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
               (T1U) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG)
               (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
               (T1U) (T1U) (A1G)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
               (T1U) (A1G)
   Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
               (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
               (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T2G)
               (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
               (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G)
of initial guess= 6.0000
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on          energy=1.00D-02.
No special actions if energy rises.
Keep R1 and R2 integrals in memory in canonical form, NReq=    3942433.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
EnCoef did 100 forward-backward iterations
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done:  E(UHF) =  -1261.49717275    A.U. after 8 cycles
         Convg  = 0.2836D-04          -V/T =  2.0001
         S**2 = 6.0035
Annihilation of the first spin contaminant:
S**2 before annihilation    6.0035, after    6.0000

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

         Population analysis using the SCF density.

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

Orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U)
               (T1U) (?A) (T2G) (T2G) (T2G) (?A)
   Virtual (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?A) (T2G)
               (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (?A) (?A)
               (?A) (T2G) (T2G) (T2G) (?A) (?C) (?C) (?C) (A2U)
               (?C) (?C) (?C) (?C) (?C) (?C) (A1G)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
               (?A) (?B)
   Virtual (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G)
               (T1U) (T1U) (T1U) (?B) (?B) (?B) (?C) (?C) (?C)
               (T1U) (T1U) (T1U) (A1G) (?B) (?B) (?B) (T2G) (T2G)
               (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
               (?A) (?A) (A1G)
Unable to determine electronic state:  an orbital has unidentified symmetry.
Alpha  occ. eigenvalues -- -262.05620 -32.68675 -28.18399 -28.17694 -28.14551
Alpha  occ. eigenvalues -- -5.02592  -3.67498  -3.65971  -3.59211  -1.38402
Alpha  occ. eigenvalues -- -1.38375  -1.35482  -1.34830  -1.29491
Alpha virt. eigenvalues -- -0.55456  -0.39056  -0.38832  -0.37865  -0.22847
Alpha virt. eigenvalues -- -0.17671  -0.17602  -0.17298  -0.14744  -0.14740
Alpha virt. eigenvalues -- -0.14300  -0.14200  -0.13678  -0.11013 0.00787
Alpha virt. eigenvalues -- 0.00940 0.01631 0.15505 1.05700 1.24107
Alpha virt. eigenvalues -- 1.24116 1.25972 1.26394 1.29596 1.75353
Alpha virt. eigenvalues -- 1.75354 1.76297 1.76318 1.78539 1.78965
Alpha virt. eigenvalues -- 1.79817 2.29211 2.30115 2.34263  20.32353
  Beta  occ. eigenvalues -- -262.05401 -32.56311 -28.04848 -28.04809 -28.04643
  Beta  occ. eigenvalues -- -4.67103  -3.24481  -3.20180  -3.19208  -1.14441
  Beta virt. eigenvalues -- -0.52518  -0.41788  -0.41752  -0.38575  -0.37885
  Beta virt. eigenvalues -- -0.37152  -0.37059  -0.36646  -0.22277  -0.17067
  Beta virt. eigenvalues -- -0.17032  -0.16881  -0.12781  -0.10533  -0.08268
  Beta virt. eigenvalues -- -0.08255  -0.07009  -0.06709 0.02467 0.02539
  Beta virt. eigenvalues -- 0.02859 0.17119 1.09497 1.35949 1.45519
  Beta virt. eigenvalues -- 1.45546 1.48073 1.48645 1.87152 1.88472
  Beta virt. eigenvalues -- 1.88580 1.89177 1.89204 1.91230 1.91254
  Beta virt. eigenvalues -- 2.39361 2.39799 2.41687  20.39994
      Condensed to atoms (all electrons):
            1
   1  Fe  24.000000
Mulliken atomic charges:
            1
   1  Fe 2.000000
Sum of Mulliken charges= 2.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  Fe 2.000000
Sum of Mulliken charges= 2.00000
      Atomic-Atomic Spin Densities.
            1
   1  Fe 4.000000
Mulliken atomic spin densities:
            1
   1  Fe 4.000000
Sum of Mulliken spin densities= 4.00000
Electronic spatial extent (au):  = 15.9439
Charge=    2.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.5620 YY= -6.8780 ZZ= -7.0051
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4136 YY=    0.2704 ZZ=    0.1433
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ=    0.0000  XYY=    0.0000
  XXY=    0.0000  XXZ=    0.0000  XZZ=    0.0000  YZZ=    0.0000
  YYZ=    0.0000  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.5533 YYYY= -2.7207 ZZZZ= -2.8757 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -0.9317 XXZZ= -0.9324 YYZZ= -0.9315
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 0.000000000000D+00 E-N=-2.988197869844D+03  KE= 1.261386001299D+03
Symmetry AG KE= 8.190611299540D+02
Symmetry B1G  KE= 7.474988648803D+00
Symmetry B2G  KE= 7.462368143560D+00
Symmetry B3G  KE= 7.530112618812D+00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U  KE= 1.399671095267D+02
Symmetry B2U  KE= 1.399801279963D+02
Symmetry B3U  KE= 1.399101644111D+02
                        Isotropic Fermi Contact Couplings
      Atom                a.u.    MegaHertz    Gauss    10(-4) cm-1
   1  Fe(57)          0.27304    9.90044    3.53272    3.30243
--------------------------------------------------------
   Center       ----  Spin Dipole Couplings  ----
                  3XX-RR       3YY-RR       3ZZ-RR
--------------------------------------------------------
   1 Atom    -2.676617    1.740657    0.935961
--------------------------------------------------------
                     XY          XZ          YZ
--------------------------------------------------------
   1 Atom       0.000000    0.000000    0.000000
--------------------------------------------------------

---------------------------------------------------------------------------------
            Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------

   Atom          a.u. MegaHertz Gauss  10(-4) cm-1       Axes

            Baa -2.6766 -46.340 -16.535 -15.457  1.0000  0.0000  0.0000
   1 Fe(57) Bbb    0.9360 16.204    5.782    5.405  0.0000  0.0000  1.0000
            Bcc    1.7407 30.136 10.753 10.052  0.0000  1.0000  0.0000

---------------------------------------------------------------------------------

1\1\GINC-NODE028\SP\UHF\6-31+G(d)\Fe1(2+,5)\USER01\27-Mar-2011\0\\#UHF
/6-31+g*\\Fe ground state: 3d6\\2,5\Fe\\Version=EM64T-G03RevE.01\HF=-1
261.4971728\S2=6.003499\S2-1=0.\S2A=6.000002\RMSD=2.836e-05\Thermal=0.
\Dipole=0.,0.,0.\PG=OH [O(Fe1)]\\@

Some scientists claim that hydrogen, because it is so
plentiful, is the basic building block of the universe.
I dispute that. I say that stupidity is far more
abundant than hydrogen, and THAT is the basic building
block of the universe.
               --Frank Zappa
Job cpu time:  0 days  0 hours  0 minutes  1.6 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk=    10 Scr=    1

Normal termination of Gaussian 03 at Sun Mar 27 16:42:07 2011.
Initial command:
/usr/local/chemsoft/g03/l1.exe /tmp/1477.compuchem/Gau-12934.inp -scrdir=/tmp/1477.compuchem/
Entering Link 1 = /usr/local/chemsoft/g03/l1.exe PID=    12946.
%chk=Fe.chk
--------------------------------
#UHF/6-31+g* Guess=(Read, alter)
--------------------------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3;
4/5=1,7=2,8=1/1;
5/5=2,32=1,38=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-----------------------
Fe ground state: 3d54s1
-----------------------
Symbolic Z-matrix:
Charge =  2 Multiplicity = 5
Fe

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Fe(2+,5)
Framework group  OH[O(Fe)]
Deg. of freedom    0
Full point group                OH
Largest Abelian subgroup       D2H    NOp 8
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Standard basis: 6-31+G(d) (6D, 7F)
There are 15 symmetry adapted basis functions of AG  symmetry.
There are    3 symmetry adapted basis functions of B1G symmetry.
There are    3 symmetry adapted basis functions of B2G symmetry.
There are    3 symmetry adapted basis functions of B3G symmetry.
There are    1 symmetry adapted basis functions of AU  symmetry.
There are    8 symmetry adapted basis functions of B1U symmetry.
There are    8 symmetry adapted basis functions of B2U symmetry.
There are    8 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
49 basis functions, 117 primitive gaussians, 52 cartesian basis functions
14 alpha electrons    10 beta electrons
   nuclear repulsion energy       0.0000000000 Hartrees.
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T  NBF= 15    3    3    3    1    8    8    8
NBsUse= 49 1.00D-06 NBFU= 15    3    3    3    1    8    8    8
Initial guess read from the checkpoint file:
Fe.chk
No Alpha orbitals switched.
Pairs of Beta  orbitals switched:
10  11
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U)
               (T1U) (?A) (T2G) (T2G) (T2G) (?A)
   Virtual (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?A) (T2G)
               (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (?A) (?A)
               (?A) (T2G) (T2G) (T2G) (?A) (?C) (?C) (?C) (A2U)
               (?C) (?C) (?C) (?C) (?C) (?C) (A1G)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
               (?A) (?B)
   Virtual (?B) (?B) (?C) (?C) (?C) (T1U) (T1U) (T1U) (A1G)
               (T1U) (T1U) (T1U) (?B) (?B) (?B) (?C) (?C) (?C)
               (T1U) (T1U) (T1U) (A1G) (?B) (?B) (?B) (T2G) (T2G)
               (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
               (?A) (?A) (A1G)
of initial guess= 7.0010
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on          energy=1.00D-02.
No special actions if energy rises.
Keep R1 and R2 integrals in memory in canonical form, NReq=    3942433.
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Rare condition: small coef for last iteration:  0.000D+00
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done:  E(UHF) =  -1261.35564842    A.U. after 9 cycles
         Convg  = 0.5665D-06          -V/T =  2.0004
         S**2 = 7.0014
Annihilation of the first spin contaminant:
S**2 before annihilation    7.0014, after    6.0015

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

         Population analysis using the SCF density.

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

Orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
               (T1U) (EG) (T2G) (T2G) (T2G) (EG)
   Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
               (EG) (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U)
               (T1U) (A1G) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
               (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U)
               (T1U) (A1G)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
               (T1U) (A1G)
   Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
               (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
               (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T2G)
               (T2G) (T2G) (EG) (EG) (?A) (?A) (A2U) (?A) (?A)
               (?A) (?A) (T1U) (T1U) (T1U) (A1G)
The electronic state is 5-A1G.
Alpha  occ. eigenvalues -- -262.35374 -33.02895 -28.50813 -28.50813 -28.50813
Alpha  occ. eigenvalues -- -5.34789  -3.95868  -3.95868  -3.95868  -1.64860
Alpha  occ. eigenvalues -- -1.64860  -1.64860  -1.64860  -1.64860
Alpha virt. eigenvalues -- -0.60148  -0.41071  -0.41071  -0.41071  -0.23734
Alpha virt. eigenvalues -- -0.18263  -0.18263  -0.18263  -0.16275  -0.16275
Alpha virt. eigenvalues -- -0.16275  -0.16275  -0.16275  -0.11725  -0.00800
Alpha virt. eigenvalues -- -0.00800  -0.00800 0.13052 0.98828 1.09380
Alpha virt. eigenvalues -- 1.09380 1.09380 1.09380 1.09380 1.63384
Alpha virt. eigenvalues -- 1.63384 1.63384 1.63384 1.63384 1.63384
Alpha virt. eigenvalues -- 1.63384 2.14544 2.14544 2.14544  20.08522
  Beta  occ. eigenvalues -- -262.35461 -32.86762 -28.34593 -28.34593 -28.34593
  Beta  occ. eigenvalues -- -4.90293  -3.40675  -3.40675  -3.40675  -0.90956
  Beta virt. eigenvalues -- -0.57915  -0.57915  -0.57915  -0.57915  -0.57915
  Beta virt. eigenvalues -- -0.45198  -0.45198  -0.45198  -0.24269  -0.18486
  Beta virt. eigenvalues -- -0.18486  -0.18486  -0.13224  -0.13224  -0.13224
  Beta virt. eigenvalues -- -0.13224  -0.13224  -0.12027  -0.00614  -0.00614
  Beta virt. eigenvalues -- -0.00614 0.13163 1.00585 1.29305 1.29305
  Beta virt. eigenvalues -- 1.29305 1.29305 1.29305 1.75742 1.75742
  Beta virt. eigenvalues -- 1.75742 1.75742 1.75742 1.75742 1.75742
  Beta virt. eigenvalues -- 2.23574 2.23574 2.23574  20.17371
      Condensed to atoms (all electrons):
            1
   1  Fe  24.000000
Mulliken atomic charges:
            1
   1  Fe 2.000000
Sum of Mulliken charges= 2.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  Fe 2.000000
Sum of Mulliken charges= 2.00000
      Atomic-Atomic Spin Densities.
            1
   1  Fe 4.000000
Mulliken atomic spin densities:
            1
   1  Fe 4.000000
Sum of Mulliken spin densities= 4.00000
Electronic spatial extent (au):  = 20.6223
Charge=    2.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.2459 YY= -9.2459 ZZ= -9.2459
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    0.0000 YY=    0.0000 ZZ=    0.0000
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ=    0.0000  XYY=    0.0000
  XXY=    0.0000  XXZ=    0.0000  XZZ=    0.0000  YZZ=    0.0000
  YYZ=    0.0000  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.2210 YYYY= -8.2209 ZZZZ= -8.2209 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -2.7403 XXZZ= -2.7403 YYZZ= -2.7403
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 0.000000000000D+00 E-N=-2.980833426865D+03  KE= 1.260788856535D+03
Symmetry AG KE= 8.153224735184D+02
Symmetry B1G  KE= 8.136662518373D+00
Symmetry B2G  KE= 8.136663698996D+00
Symmetry B3G  KE= 8.136661933444D+00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U  KE= 1.403521320494D+02
Symmetry B2U  KE= 1.403521322281D+02
Symmetry B3U  KE= 1.403521305888D+02
                        Isotropic Fermi Contact Couplings
      Atom                a.u.    MegaHertz    Gauss    10(-4) cm-1
   1  Fe(57)          -4.44545 -161.19172    -57.51721    -53.76777
--------------------------------------------------------
   Center       ----  Spin Dipole Couplings  ----
                  3XX-RR       3YY-RR       3ZZ-RR
--------------------------------------------------------
   1 Atom       0.000008    -0.000011    0.000003
--------------------------------------------------------
                     XY          XZ          YZ
--------------------------------------------------------
   1 Atom       0.000000    0.000000    0.000000
--------------------------------------------------------

---------------------------------------------------------------------------------
            Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------

   Atom          a.u. MegaHertz Gauss  10(-4) cm-1       Axes

            Baa    0.0000    0.000    0.000    0.000  0.0000  1.0000  0.0000
   1 Fe(57) Bbb    0.0000    0.000    0.000    0.000  0.0000  0.0000  1.0000
            Bcc    0.0000    0.000    0.000    0.000  1.0000  0.0000  0.0000

---------------------------------------------------------------------------------

1\1\GINC-NODE028\SP\UHF\6-31+G(d)\Fe1(2+,5)\USER01\27-Mar-2011\4\\#UHF
/6-31+g* Guess=(Read, alter)\\Fe ground state: 3d54s1\\2,5\Fe\\\10,11\
\Version=EM64T-G03RevE.01\State=5-A1G\HF=-1261.3556484\S2=7.00139\S2-1
=0.\S2A=6.001485\RMSD=5.665e-07\Thermal=0.\Dipole=0.,0.,0.\PG=OH [O(Fe
1)]\\@

THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE,
ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED.
THE ACTORS ON IT ARE THE ELEMENTS.
-- CLEMENS WINKLER BER. 30,13(1897)
(DISCOVERER OF GERMANIUM, FEB 6, 1886)
Job cpu time:  0 days  0 hours  0 minutes  1.6 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk=    10 Scr=    1
Normal termination of Gaussian 03 at Sun Mar 27 16:42:09 2011.

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