[molpro-user] Open directive ignored in rhf?

enrico bodo enrico.bodo at uniroma1.it
Wed Apr 24 20:16:23 BST 2013


Hello,

I have performed a calculation with the following input. It does two hf calculations: one is the ground state and the second is a core-hole state (ionized).  My directive open,1.1 is completely ignored and the "hole" is always opened in the homo orbital. I have tested it with zero hartree fock iteration and the initial guess is already ignoring the open,1.1 directive. 

I have also verified that the version of molpro I'm using (see output)  gives different results with core-hole inputs I have already used in the past with version 8 and 9. 



*** Title
file,2,pterina.wfu,new
memory,100,M

gdirect
basis, midi

geometry={
 N         -5.2968666199        1.4124613550        0.0321640798
 C         -4.1366734160        2.0938726492        0.0109572053
 N         -3.0124444686        1.4623341337        0.0774038941
 C         -1.8511589831        2.1920708806        0.0533611094
 N         -0.6831213392        1.5381665292        0.1226142377
 C          0.4356473040        2.2337938826        0.0999555905
 C          0.4356106868        3.6243006513        0.0068084955
 N         -0.7082114328        4.2769571203       -0.0616241179
 C         -1.8449355088        3.5851367533       -0.0398452749
 C         -3.1067875671        4.3196358422       -0.1166989536
 N         -4.2124482357        3.4620574320       -0.0827184036
 O         -3.2667181581        5.5177170095       -0.2004584126
 H         -6.1934589071        1.8503854083       -0.0170979611
 H         -5.2418330185        0.4146664500        0.0999875527
 H          1.3514345400        1.6766138384        0.1573566124
 H          1.3392926779        4.2000539751       -0.0121485643
 H         -5.1017675538        3.9278860891       -0.1330370894
}

{hf; occ,42; core,0; closed,42;  wf,84,1,0}
put,molden,gs.molden

{hf,nitord=1,maxit=20; start,atdens; occ,42;  core,0; closed,41; open,1.1; wf,83,1,1}
put,molden,core.molden




                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2012.1 linked 30 Aug 2012 10:11:51


 **********************************************************************************************************************************
 LABEL *   Title                                                                         
 Darwin-11.4.2/theory23.chem.uniroma1.it(x86_64) 64 bit serial version                   DATE: 24-Apr-13          TIME: 21:11:31  
 **********************************************************************************************************************************

 SHA1:             2c68d29c09da70e1723824271fadde4bcd5f07a0
 **********************************************************************************************************************************

 Variable memory set to    8000000 words,  buffer space   230000 words



 Permanent file  2  pterina.wfu      assigned.  Implementation=df  
 


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              2       1        0.03       500   
                                          VAR  

 PROGRAMS   *        TOTAL      FILE
 CPU TIMES  *         0.12      0.00
 REAL TIME  *         0.13 SEC
 DISK USED  *         0.03 MB      
 **********************************************************************************************************************************

 Variable memory set to  100000000 words,  buffer space   230000 words

 SETTING BASIS          =    MIDI

Geometry recognized as XYZ



 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry N      S midi                 selected for orbital group  1
 Library entry N      P midi                 selected for orbital group  1
 Library entry C      S midi                 selected for orbital group  2
 Library entry C      P midi                 selected for orbital group  2
 Library entry O      S midi                 selected for orbital group 10
 Library entry O      P midi                 selected for orbital group 10
 Library entry H      S midi                 selected for orbital group 11

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  N       7.00  -10.009627266    2.669165132    0.060781302
   2  C       6.00   -7.817179851    3.956845861    0.020706117
   3  N       7.00   -5.692695032    2.763411025    0.146272161
   4  C       6.00   -3.498183504    4.142413625    0.100837883
   5  N       7.00   -1.290912246    2.906713485    0.231707329
   6  C       6.00    0.823254094    4.221258672    0.188888691
   7  C       6.00    0.823184898    6.848935649    0.012866192
   8  N       7.00   -1.338325651    8.082277633   -0.116452706
   9  C       6.00   -3.486422842    6.774926607   -0.075296657
  10  C       6.00   -5.870977650    8.162928729   -0.220529062
  11  N       7.00   -7.960373508    6.542340398   -0.156315129
  12  O       8.00   -6.173202667   10.426974019   -0.378811501
  13  H       1.00  -11.703941141    3.496721659   -0.032310464
  14  H       1.00   -9.905628832    0.783606026    0.188949091
  15  H       1.00    2.553841165    3.168340983    0.297360902
  16  H       1.00    2.530896371    7.936951750   -0.022957459
  17  H       1.00   -9.640943463    7.422628984   -0.251403664

 Bond lengths in Bohr (Angstrom)

  1- 2  2.542941869   1-13  1.887912971   1-14  1.892769346   2- 3  2.439977313   2-11  2.595500519
       ( 1.345666881)       ( 0.999040517)       ( 1.001610400)       ( 1.291180384)       ( 1.373479721)

 3-4  2.592217832  4-5  2.533007709  4-9  2.638424964  5-6  2.489891925  6-7  2.633566065
     ( 1.371742598)     ( 1.340409950)     ( 1.396194359)     ( 1.317594060)     ( 1.393623140)

  6-15  2.028628475   7- 8  2.491983885   7-16  2.025176744   8- 9  2.514991464   9-10  2.762923086
       ( 1.073503955)       ( 1.318701077)       ( 1.071677377)       ( 1.330876164)       ( 1.462075927)

 10-11  2.644996223  10-12  2.289605722  11-17  1.899543418
       ( 1.399671719)       ( 1.211607166)       ( 1.005195084)

 Bond angles

  1- 2- 3  120.14582351   1- 2-11  117.25369591   2- 1-13  123.43657157   2- 1-14  117.26718780

  2- 3- 4  118.42524420   2-11-10  124.63958674   2-11-17  120.92121209   3- 2-11  122.60048049

  3-4-5  118.50820904   3-4-9  122.39340012   4-5-6  118.78104672   4-9-8  121.57122539

  4- 9-10  120.05980382   5- 4- 9  119.09838742   5- 6- 7  121.86362340   5- 6-15  116.70579839

  6- 7- 8  119.82207721   6- 7-16  122.49349114   7- 6-15  121.43057184   7- 8- 9  118.86363635

  8- 7-16  117.68443144   8- 9-10  118.36896888   9-10-11  111.88147588   9-10-12  127.90216455

 10-11-17  114.43920088  11-10-12  120.21635121  13- 1-14  119.29619002

 NUCLEAR CHARGE:                   84
 NUMBER OF PRIMITIVE AOS:         195
 NUMBER OF SYMMETRY AOS:          195
 NUMBER OF CONTRACTIONS:          118   ( 118A   )
 NUMBER OF CORE ORBITALS:          12   (  12A   )
 NUMBER OF VALENCE ORBITALS:       53   (  53A   )


 NUCLEAR REPULSION ENERGY  670.32958544


 Eigenvalues of metric

         1 0.187E-02 0.345E-02 0.508E-02 0.585E-02 0.752E-02 0.892E-02 0.118E-01 0.141E-01


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        8.33       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       5        1.47       500      610      700     1000      520   
                                          VAR    BASINP    GEOM     BASIS   MCVARS    

 PROGRAMS   *        TOTAL       INT      FILE
 CPU TIMES  *         0.68      0.54      0.00
 REAL TIME  *         0.72 SEC
 DISK USED  *         9.86 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      42+   42-    SPACE SYMMETRY=1    SPIN SYMMETRY: Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.68E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-11 (Initial)    1.00E-11 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 

 Number of closed-shell orbitals:   42 (  42 )


 Orbital guess generated from atomic densities. Full valence occupancy:   42

 Molecular orbital dump at record        2100.2

 Direct Fock-matrix evaluation.        Authors: Roland Lindh & Martin Schuetz (1993/96)

 Integral Threshold:                  0.1D-10
 Threshold for writing integrals:     0.1D-06
 Prescreening on density matrix:        ON 
 Calculation will be performed fully direct        

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00      -573.57510257   1732.856636   -2.49541   -1.92049    0.07418    0      2.5      3.7     start
    2      0.000D+00      0.701D-02      -573.68179712   1732.902262   -1.27509   -0.63174    0.01438    1      2.3      6.0     diag
    3      0.188D-01      0.518D-02      -573.74716660   1732.293843   -1.43921   -1.03736    0.03790    2      2.2      8.2     diag
    4      0.817D-02      0.795D-03      -573.75046020   1732.667875   -1.30660   -0.93363    0.03379    3      2.1     10.3     diag
    5      0.169D-02      0.308D-03      -573.75092278   1732.503679   -1.30383   -0.92349    0.03317    4      2.1     12.4     diag
    6      0.611D-03      0.102D-03      -573.75103278   1732.537413   -1.28590   -0.90651    0.03242    5      2.1     14.5     diag
    7      0.384D-03      0.453D-04      -573.75104805   1732.527663   -1.28792   -0.90695    0.03241    6      2.0     16.4     diag
    8      0.146D-03      0.166D-04      -573.75105015   1732.528978   -1.28785   -0.90339    0.03217    7      1.9     18.3     diag
    9      0.548D-04      0.500D-05      -573.75105034   1732.528061   -1.28849   -0.90395    0.03219    8      1.8     20.1     diag
   10      0.154D-04      0.223D-05      -573.75105038   1732.527976   -1.28891   -0.90326    0.03214    9      1.8     21.9     orth
   11      0.572D-05      0.782D-06      -573.75105039   1732.528031   -1.28898   -0.90345    0.03215    0      1.5     23.4     orth

 Final occupancy:  42

 !RHF STATE 1.1 Energy               -573.751050389515
 Nuclear energy                       670.32958544
 One-electron energy                -2110.34465128
 Two-electron energy                  866.26401545
 Virial quotient                       -1.00906202
 !RHF STATE 1.1 Dipole moment          -1.28897553    -0.90344848     0.03214936
 Dipole moment /Debye                  -3.27603444    -2.29618660     0.08171017

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -20.432031   -15.550924   -15.521006   -15.518836   -15.501343   -15.467164   -11.342892   -11.322162   -11.276089   -11.235386

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -11.230247   -11.218658    -1.437059    -1.377286    -1.345234    -1.258365    -1.240007    -1.215951    -1.081232    -0.961329

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
     -0.931359    -0.880146    -0.816243    -0.799062    -0.766427    -0.713531    -0.703990    -0.682599    -0.665800    -0.658505

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
     -0.621243    -0.586296    -0.580268    -0.561085    -0.484487    -0.461202    -0.460965    -0.438720    -0.436199    -0.419591

        41.1         42.1         43.1         44.1
     -0.384571    -0.322822     0.077549     0.108451

 HOMO     42.1    -0.322822 =      -8.7844eV
 LUMO     43.1     0.077549 =       2.1102eV
 LUMO-HOMO         0.400371 =      10.8946eV


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        8.33       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       6        1.82       500      610      700     1000      520     2100   
                                          VAR    BASINP    GEOM     BASIS   MCVARS     RHF  

 PROGRAMS   *        TOTAL        HF       INT      FILE
 CPU TIMES  *        24.10     23.42      0.54      0.00
 REAL TIME  *        24.69 SEC
 DISK USED  *        11.42 MB      
 **********************************************************************************************************************************

 Dump information in style MOLDEN to gs.molden                                                                       

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 Occupation numbers read from record     2100.2  Type=RHF/RHF (state 1.1)
 Orbital energies read from record       2100.2  Type=RHF/CANONICAL (state 1.1)
 Redundancy group numbers read from rec  2100.2  Type=RHF/RHF (state 1.1)
 
 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -20.4320  GROUP=   2
 DUMP ORBITAL  2.1 AS ORBITAL    2  occ=    2.0000  eig=  -15.5509  GROUP=   2
 DUMP ORBITAL  3.1 AS ORBITAL    3  occ=    2.0000  eig=  -15.5210  GROUP=   2
 DUMP ORBITAL  4.1 AS ORBITAL    4  occ=    2.0000  eig=  -15.5188  GROUP=   2
 DUMP ORBITAL  5.1 AS ORBITAL    5  occ=    2.0000  eig=  -15.5013  GROUP=   2
 DUMP ORBITAL  6.1 AS ORBITAL    6  occ=    2.0000  eig=  -15.4672  GROUP=   2
 DUMP ORBITAL  7.1 AS ORBITAL    7  occ=    2.0000  eig=  -11.3429  GROUP=   2
 DUMP ORBITAL  8.1 AS ORBITAL    8  occ=    2.0000  eig=  -11.3222  GROUP=   2
 DUMP ORBITAL  9.1 AS ORBITAL    9  occ=    2.0000  eig=  -11.2761  GROUP=   2
 DUMP ORBITAL 10.1 AS ORBITAL   10  occ=    2.0000  eig=  -11.2354  GROUP=   2
 DUMP ORBITAL 11.1 AS ORBITAL   11  occ=    2.0000  eig=  -11.2302  GROUP=   2
 DUMP ORBITAL 12.1 AS ORBITAL   12  occ=    2.0000  eig=  -11.2187  GROUP=   2
 DUMP ORBITAL 13.1 AS ORBITAL   13  occ=    2.0000  eig=   -1.4371  GROUP=   2
 DUMP ORBITAL 14.1 AS ORBITAL   14  occ=    2.0000  eig=   -1.3773  GROUP=   2
 DUMP ORBITAL 15.1 AS ORBITAL   15  occ=    2.0000  eig=   -1.3452  GROUP=   2
 DUMP ORBITAL 16.1 AS ORBITAL   16  occ=    2.0000  eig=   -1.2584  GROUP=   2
 DUMP ORBITAL 17.1 AS ORBITAL   17  occ=    2.0000  eig=   -1.2400  GROUP=   2
 DUMP ORBITAL 18.1 AS ORBITAL   18  occ=    2.0000  eig=   -1.2160  GROUP=   2
 DUMP ORBITAL 19.1 AS ORBITAL   19  occ=    2.0000  eig=   -1.0812  GROUP=   2
 DUMP ORBITAL 20.1 AS ORBITAL   20  occ=    2.0000  eig=   -0.9613  GROUP=   2
 DUMP ORBITAL 21.1 AS ORBITAL   21  occ=    2.0000  eig=   -0.9314  GROUP=   2
 DUMP ORBITAL 22.1 AS ORBITAL   22  occ=    2.0000  eig=   -0.8801  GROUP=   2
 DUMP ORBITAL 23.1 AS ORBITAL   23  occ=    2.0000  eig=   -0.8162  GROUP=   2
 DUMP ORBITAL 24.1 AS ORBITAL   24  occ=    2.0000  eig=   -0.7991  GROUP=   2
 DUMP ORBITAL 25.1 AS ORBITAL   25  occ=    2.0000  eig=   -0.7664  GROUP=   2
 DUMP ORBITAL 26.1 AS ORBITAL   26  occ=    2.0000  eig=   -0.7135  GROUP=   2
 DUMP ORBITAL 27.1 AS ORBITAL   27  occ=    2.0000  eig=   -0.7040  GROUP=   2
 DUMP ORBITAL 28.1 AS ORBITAL   28  occ=    2.0000  eig=   -0.6826  GROUP=   2
 DUMP ORBITAL 29.1 AS ORBITAL   29  occ=    2.0000  eig=   -0.6658  GROUP=   2
 DUMP ORBITAL 30.1 AS ORBITAL   30  occ=    2.0000  eig=   -0.6585  GROUP=   2
 DUMP ORBITAL 31.1 AS ORBITAL   31  occ=    2.0000  eig=   -0.6212  GROUP=   2
 DUMP ORBITAL 32.1 AS ORBITAL   32  occ=    2.0000  eig=   -0.5863  GROUP=   2
 DUMP ORBITAL 33.1 AS ORBITAL   33  occ=    2.0000  eig=   -0.5803  GROUP=   2
 DUMP ORBITAL 34.1 AS ORBITAL   34  occ=    2.0000  eig=   -0.5611  GROUP=   2
 DUMP ORBITAL 35.1 AS ORBITAL   35  occ=    2.0000  eig=   -0.4845  GROUP=   2
 DUMP ORBITAL 36.1 AS ORBITAL   36  occ=    2.0000  eig=   -0.4612  GROUP=   2
 DUMP ORBITAL 37.1 AS ORBITAL   37  occ=    2.0000  eig=   -0.4610  GROUP=   2
 DUMP ORBITAL 38.1 AS ORBITAL   38  occ=    2.0000  eig=   -0.4387  GROUP=   2
 DUMP ORBITAL 39.1 AS ORBITAL   39  occ=    2.0000  eig=   -0.4362  GROUP=   2
 DUMP ORBITAL 40.1 AS ORBITAL   40  occ=    2.0000  eig=   -0.4196  GROUP=   2
 DUMP ORBITAL 41.1 AS ORBITAL   41  occ=    2.0000  eig=   -0.3846  GROUP=   2
 DUMP ORBITAL 42.1 AS ORBITAL   42  occ=    2.0000  eig=   -0.3228  GROUP=   2

 Total charge:      84.000000

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

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      42+   41-    SPACE SYMMETRY=1    SPIN SYMMETRY: Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.68E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-11 (Initial)    1.00E-11 (Final)
 MAX. NUMBER OF ITERATIONS:       20
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 

 Number of closed-shell orbitals:   41 (  41 )
 Number of open-shell orbitals:      1 (   1 )

 Singly occupied orbitals:      1.1
 Orbital guess generated from atomic densities. Full valence occupancy:   42

 Molecular orbital dump at record        2101.2

 Direct Fock-matrix evaluation.        Author: H.-J. Werner (1996)

 Integral Threshold:                  0.1D-10

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00      -573.21643694   1694.209813   -4.41254    3.50738    0.12325    0      2.8      3.9     start
    2      0.000D+00      0.708D-02      -573.36622158   1699.611799   -4.34153    4.41131    0.06446    1      2.7      6.6     diag,B
    3      0.153D-01      0.331D-02      -573.39393052   1699.347786   -4.25586    4.34273    0.07082    2      2.6      9.2     diag,B
    4      0.410D-02      0.804D-03      -573.39936511   1699.546586   -4.12086    4.46258    0.06567    3      2.5     11.7     diag,B
    5      0.184D-02      0.333D-03      -573.40076614   1699.562814   -4.07548    4.49187    0.06467    4      2.6     14.3     diag,B
    6      0.910D-03      0.178D-03      -573.40156325   1699.624496   -4.02025    4.50292    0.06511    5      2.6     16.9     diag,B
    7      0.779D-03      0.103D-03      -573.40188590   1699.627144   -3.99878    4.49459    0.06611    6      2.7     19.6     diag,B
    8      0.398D-03      0.769D-04      -573.40214207   1699.634995   -3.98813    4.47000    0.06798    7      2.5     22.1     diag,B
    9      0.241D-03      0.868D-04      -573.40191880   1699.626279   -3.99286    4.49719    0.06607    8      2.5     24.6     diag,B
   10      0.212D-03      0.779D-04      -573.40162184   1699.614703   -3.99539    4.57403    0.06087    9      2.5     27.1     orth
   11      0.463D-03      0.500D-04      -573.40167248   1699.617933   -3.98574    4.58861    0.06010    9      2.6     29.7     diag,B
   12      0.183D-03      0.392D-04      -573.40171836   1699.618886   -3.97324    4.62594    0.05786    9      2.4     32.1     diag,B
   13      0.251D-03      0.269D-04      -573.40177006   1699.626808   -3.96001    4.63177    0.05774    9      2.5     34.6     diag,B
   14      0.187D-03      0.183D-04      -573.40179783   1699.629745   -3.94907    4.63574    0.05770    9      2.6     37.2     diag,B
   15      0.144D-03      0.124D-04      -573.40181102   1699.630529   -3.94025    4.64349    0.05735    9      2.5     39.7     diag,B
   16      0.113D-03      0.791D-05      -573.40181613   1699.632401   -3.93529    4.64279    0.05748    9      2.5     42.3     diag,B
   17      0.694D-04      0.487D-05      -573.40181821   1699.631887   -3.93162    4.64531    0.05737    9      2.6     44.8     diag,B
   18      0.545D-04      0.250D-05      -573.40181870   1699.632249   -3.93040    4.64661    0.05729    9      2.4     47.3     diag,B
   19      0.213D-04      0.174D-05      -573.40181910   1699.632417   -3.93021    4.64655    0.05727    9      2.5     49.8     orth
   20      0.116D-04      0.207D-05      -573.40181956   1699.632497   -3.93018    4.64656    0.05724    0      2.5     52.3     orth

 Final alpha occupancy:  42
 Final beta  occupancy:  41

 !RHF STATE 1.1 Energy               -573.401819560985
 Nuclear energy                       670.32958544
 One-electron energy                -2093.54765337
 Two-electron energy                  849.81624837
 Virial quotient                       -1.00958760
 !RHF STATE 1.1 Dipole moment          -3.93018050     4.64655790     0.05724079
 Dipole moment /Debye                  -9.98886816    11.80959862     0.14548204

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -20.614399   -15.800917   -15.767200   -15.716744   -15.670874   -15.662349   -11.518074   -11.508107   -11.507773   -11.468033

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -11.462845   -11.451737    -1.618144    -1.584690    -1.543831    -1.489296    -1.408171    -1.399372    -1.295071    -1.171304

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
     -1.138257    -1.068349    -1.012891    -0.987586    -0.962970    -0.911136    -0.878242    -0.865223    -0.854551    -0.843108

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
     -0.798571    -0.789503    -0.785729    -0.739353    -0.677974    -0.672427    -0.638010    -0.629091    -0.614446    -0.590194

        41.1         42.1         43.1         44.1
     -0.513843    -0.654428    -0.152514    -0.095203

 HOMO     42.1    -0.654428 =     -17.8079eV
 LUMO     43.1    -0.152514 =      -4.1501eV
 LUMO-HOMO         0.501914 =      13.6578eV

 No convergence



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        8.33       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       7        2.52       500      610      700     1000      520     2100     2101   
                                          VAR    BASINP    GEOM     BASIS   MCVARS     RHF      RHF  

 PROGRAMS   *        TOTAL        HF        HF       INT      FILE
 CPU TIMES  *        76.69     52.47     23.42      0.54      0.00
 REAL TIME  *        77.79 SEC
 DISK USED  *        13.25 MB      
 **********************************************************************************************************************************

 Dump information in style MOLDEN to core.molden                                                                     

 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.1)
 Occupation numbers read from record     2101.2  Type=RHF/RHF (state 1.1)
 Orbital energies read from record       2101.2  Type=RHF/CANONICAL (state 1.1)
 Redundancy group numbers read from rec  2101.2  Type=RHF/RHF (state 1.1)
 
 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -20.6144  GROUP=   2
 DUMP ORBITAL  2.1 AS ORBITAL    2  occ=    2.0000  eig=  -15.8009  GROUP=   2
 DUMP ORBITAL  3.1 AS ORBITAL    3  occ=    2.0000  eig=  -15.7672  GROUP=   2
 DUMP ORBITAL  4.1 AS ORBITAL    4  occ=    2.0000  eig=  -15.7167  GROUP=   2
 DUMP ORBITAL  5.1 AS ORBITAL    5  occ=    2.0000  eig=  -15.6709  GROUP=   2
 DUMP ORBITAL  6.1 AS ORBITAL    6  occ=    2.0000  eig=  -15.6623  GROUP=   2
 DUMP ORBITAL  7.1 AS ORBITAL    7  occ=    2.0000  eig=  -11.5181  GROUP=   2
 DUMP ORBITAL  8.1 AS ORBITAL    8  occ=    2.0000  eig=  -11.5081  GROUP=   2
 DUMP ORBITAL  9.1 AS ORBITAL    9  occ=    2.0000  eig=  -11.5078  GROUP=   2
 DUMP ORBITAL 10.1 AS ORBITAL   10  occ=    2.0000  eig=  -11.4680  GROUP=   2
 DUMP ORBITAL 11.1 AS ORBITAL   11  occ=    2.0000  eig=  -11.4628  GROUP=   2
 DUMP ORBITAL 12.1 AS ORBITAL   12  occ=    2.0000  eig=  -11.4517  GROUP=   2
 DUMP ORBITAL 13.1 AS ORBITAL   13  occ=    2.0000  eig=   -1.6181  GROUP=   2
 DUMP ORBITAL 14.1 AS ORBITAL   14  occ=    2.0000  eig=   -1.5847  GROUP=   2
 DUMP ORBITAL 15.1 AS ORBITAL   15  occ=    2.0000  eig=   -1.5438  GROUP=   2
 DUMP ORBITAL 16.1 AS ORBITAL   16  occ=    2.0000  eig=   -1.4893  GROUP=   2
 DUMP ORBITAL 17.1 AS ORBITAL   17  occ=    2.0000  eig=   -1.4082  GROUP=   2
 DUMP ORBITAL 18.1 AS ORBITAL   18  occ=    2.0000  eig=   -1.3994  GROUP=   2
 DUMP ORBITAL 19.1 AS ORBITAL   19  occ=    2.0000  eig=   -1.2951  GROUP=   2
 DUMP ORBITAL 20.1 AS ORBITAL   20  occ=    2.0000  eig=   -1.1713  GROUP=   2
 DUMP ORBITAL 21.1 AS ORBITAL   21  occ=    2.0000  eig=   -1.1383  GROUP=   2
 DUMP ORBITAL 22.1 AS ORBITAL   22  occ=    2.0000  eig=   -1.0683  GROUP=   2
 DUMP ORBITAL 23.1 AS ORBITAL   23  occ=    2.0000  eig=   -1.0129  GROUP=   2
 DUMP ORBITAL 24.1 AS ORBITAL   24  occ=    2.0000  eig=   -0.9876  GROUP=   2
 DUMP ORBITAL 25.1 AS ORBITAL   25  occ=    2.0000  eig=   -0.9630  GROUP=   2
 DUMP ORBITAL 26.1 AS ORBITAL   26  occ=    2.0000  eig=   -0.9111  GROUP=   2
 DUMP ORBITAL 27.1 AS ORBITAL   27  occ=    2.0000  eig=   -0.8782  GROUP=   2
 DUMP ORBITAL 28.1 AS ORBITAL   28  occ=    2.0000  eig=   -0.8652  GROUP=   2
 DUMP ORBITAL 29.1 AS ORBITAL   29  occ=    2.0000  eig=   -0.8546  GROUP=   2
 DUMP ORBITAL 30.1 AS ORBITAL   30  occ=    2.0000  eig=   -0.8431  GROUP=   2
 DUMP ORBITAL 31.1 AS ORBITAL   31  occ=    2.0000  eig=   -0.7986  GROUP=   2
 DUMP ORBITAL 32.1 AS ORBITAL   32  occ=    2.0000  eig=   -0.7895  GROUP=   2
 DUMP ORBITAL 33.1 AS ORBITAL   33  occ=    2.0000  eig=   -0.7857  GROUP=   2
 DUMP ORBITAL 34.1 AS ORBITAL   34  occ=    2.0000  eig=   -0.7394  GROUP=   2
 DUMP ORBITAL 35.1 AS ORBITAL   35  occ=    2.0000  eig=   -0.6780  GROUP=   2
 DUMP ORBITAL 36.1 AS ORBITAL   36  occ=    2.0000  eig=   -0.6724  GROUP=   2
 DUMP ORBITAL 37.1 AS ORBITAL   37  occ=    2.0000  eig=   -0.6380  GROUP=   2
 DUMP ORBITAL 38.1 AS ORBITAL   38  occ=    2.0000  eig=   -0.6291  GROUP=   2
 DUMP ORBITAL 39.1 AS ORBITAL   39  occ=    2.0000  eig=   -0.6144  GROUP=   2
 DUMP ORBITAL 40.1 AS ORBITAL   40  occ=    2.0000  eig=   -0.5902  GROUP=   2
 DUMP ORBITAL 41.1 AS ORBITAL   41  occ=    2.0000  eig=   -0.5138  GROUP=   2
 DUMP ORBITAL 42.1 AS ORBITAL   42  occ=    1.0000  eig=   -0.6544  GROUP=   1

 Total charge:      83.000000

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

        HF-SCF          HF-SCF  
   -573.40181956   -573.75105039
 **********************************************************************************************************************************
 Variable memory released



--
Enrico Bodo  -  Assistant Professor in Theoretical Chemistry
Sapienza University of Rome
Department of Chemistry

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