
 Primary working directories    : /tmp/lorenzo
 Secondary working directories  : /tmp/lorenzo
 Wavefunction directory         : /home/lorenzo/wfu/
 Main file repository           : /tmp/lorenzo/

 ARCHNAME  : Linux/x86_64
 FC        : /opt/intel/composerxe-2011.4.191/bin/intel64/ifort
 FCVERSION : 12.0.4
 BLASLIB   : -L/opt/intel/composerxe-2011.4.191/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : uclcc

 Nodes                            nprocs
 secondprize.theory.phys.ucl.ac.uk    1

 Using default tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=df  

 ***,Calculation for AlO --- Input for MOLPRO 2010.1
  
 basis=cc-pVDZ
  
 r=3.0                                                                      ! 3.06 bohrs is very close to the ground state minimum.
 geometry={Al; O, Al, r}
  
  
 {MCSCF; OCC,8,3,3,0; CLOSED,4,1,1,0; FROZEN,0,0,0,0; WF, NELEC=21, SYM=1, SPIN=1; STATE,1; LQUANT,0; ORBPRINT,0}
 {MRCI ; OCC,8,3,3,0; CLOSED,4,1,1,0; CORE  ,4,1,1,0; STATE,1}
 ---

 Variables initialized (659), CPU time= 0.00 sec
 Commands  initialized (462), CPU time= 0.01 sec, 486 directives.
 Default parameters read. Elapsed time= 0.15 sec

 Checking input...
 Passed
1


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

                                    Version 2010.1 linked 16 Sep 2011 19:44:19


 **********************************************************************************************************************************
 LABEL *   Calculation for AlO ==- Input for MOLPRO 2010.1                               
 Linux-2.6.32-131.12.1.el6.x86_64/secondprize.theory.phys.ucl.ac.uk(x86_64) 64 bit serialDATE: 29-Sep-11          TIME: 15:48:16  
 **********************************************************************************************************************************

 SHA1:             bf614eba2fc9650ecd53ff9a3e97d83c224aec6b
 **********************************************************************************************************************************

 Variable memory set to    8000000 words,  buffer space   230000 words

 SETTING BASIS          =    CC-PVDZ
 SETTING R              =         3.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry AL     S cc-pVDZ              selected for orbital group  1
 Library entry AL     P cc-pVDZ              selected for orbital group  1
 Library entry AL     D cc-pVDZ              selected for orbital group  1
 Library entry O      S cc-pVDZ              selected for orbital group  2
 Library entry O      P cc-pVDZ              selected for orbital group  2
 Library entry O      D cc-pVDZ              selected for orbital group  2

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

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 Symmetry elements: X,Y
 Rotational constants:      19.9653944     19.9653944      0.0000000 GHz  (calculated with average atomic masses)

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  AL     13.00    0.000000000    0.000000000   -1.116732207
   2  O       8.00    0.000000000    0.000000000    1.883267793

 Bond lengths in Bohr (Angstrom)

 1-2  3.000000000
     ( 1.587531627)

 NUCLEAR CHARGE:                   21
 NUMBER OF PRIMITIVE AOS:          69
 NUMBER OF SYMMETRY AOS:           67
 NUMBER OF CONTRACTIONS:           32   (  16A1  +   7B1  +   7B2  +   2A2  )
 NUMBER OF CORE ORBITALS:           6   (   4A1  +   1B1  +   1B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        8   (   4A1  +   2B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   34.66666667

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 2 1   1 1 1 1 1 2

 Eigenvalues of metric

         1 0.787E-02 0.318E-01 0.501E-01 0.186E+00 0.308E+00 0.937E+00 0.937E+00 0.995E+00
         2 0.630E-01 0.152E+00 0.586E+00 0.100E+01 0.102E+01 0.160E+01 0.258E+01
         3 0.630E-01 0.152E+00 0.586E+00 0.100E+01 0.102E+01 0.160E+01 0.258E+01
         4 0.937E+00 0.106E+01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     0.262 MB (compressed) written to integral file (100.0%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      41766.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      41766      RECORD LENGTH: 524288

 Memory used in sort:       0.60 MW

 SORT1 READ       54308. AND WROTE       35464. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.00 SEC
 SORT2 READ       35464. AND WROTE       41766. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.01 SEC

 FILE SIZES:   FILE 1:     2.8 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:      7.1 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.76       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.18      0.08
 REAL TIME  *         0.45 SEC
 DISK USED  *         7.53 MB      
 **********************************************************************************************************************************

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  6 (  4  1  1  0 )
 Number of active  orbitals:       8 (  4  2  2  0 )
 Number of external orbitals:     18 (  8  4  4  2 )

 State symmetry 1

  State symmetry 1:     Projection for operator LZ       squared   value = 0

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=1
 Number of states:        1
 Number of CSFs:        616   (1000 determinants, 3920 intermediate states)

 Orbital guess generated from atomic densities. Full valence occupancy:    8   3   3   0

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 2   1 1 1 1 2 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     108     (  20 Core/Active   40 Core/Virtual   0 Active/Active   48 Active/Virtual)
 Total number of variables:      1108


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   25    0    -316.76869906    -316.85155376   -0.08285470    0.13942043 0.00000986 0.00446253  0.12D+01      0.57
   2   39   26    0    -316.84696213    -316.84717768   -0.00021555    0.01468131 0.00000147 0.00000803  0.51D-01      0.76
   3   39   11    0    -316.84717780    -316.84717780    0.00000000    0.00002263 0.00000039 0.00000453  0.77D-04      0.99

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.57D-06


 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -316.847177803668
 Nuclear energy                        34.66666667
 Kinetic energy                       317.02652700
 One electron energy                 -509.97951557
 Two electron energy                  158.46567110
 Virial ratio                           1.99943428

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000    -1.68091987
 Dipole moment /Debye                   0.00000000     0.00000000    -4.27219234


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 2pz     1 2pz     1 2pz     1 3d0     1 3d2+    2 1s   
                                   2 1s      2 1s      2 2pz     2 2pz     2 3d0     2 3d2+ 

   1.1  2.00000   -58.490135     1.000007  0.000105  0.000191 -0.000067  0.000003  0.000361 -0.000243  0.000095  0.000000  0.000025
                                 0.000058 -0.000289 -0.000002  0.000132 -0.000007  0.000000

   2.1  2.00000   -20.506557     0.000173  0.001947  0.004783 -0.001208  0.002020  0.001812 -0.001595  0.000530  0.000000  1.000549
                                -0.021560 -0.005718 -0.005284  0.002487 -0.000314  0.000000

   3.1  2.00000    -4.911518     0.000097  1.001058  0.005822 -0.003166 -0.008153  0.004057 -0.002089  0.001749  0.000000 -0.000104
                                 0.007762 -0.004535 -0.002142  0.002923  0.001264  0.000000

   4.1  2.00000    -3.223834    -0.000070  0.007042 -0.006803  0.003714  0.999164  0.000686  0.000205  0.000071  0.000000 -0.000419
                                 0.020736 -0.005129 -0.006090  0.004349  0.002223  0.000000

   5.1  1.99619    -1.150653    -0.002251 -0.036411 -0.061086  0.010687 -0.048557  0.099023 -0.031188  0.021975  0.000000  0.017470
                                 0.942262  0.017529  0.139145  0.006280  0.006926  0.000000

   6.1  1.95974    -0.553288     0.000260  0.011715 -0.740928  0.251616  0.045810 -0.175031  0.178662 -0.014158  0.000000  0.006914
                                -0.057217  0.077572  0.725509  0.005583 -0.023938  0.000000

   7.1  1.01237    -0.207105     0.000724  0.010709  0.623020  0.149188  0.015522 -0.812037  0.350228  0.029668  0.000000  0.002465
                                -0.011544 -0.000296  0.464781  0.001906 -0.012880  0.000000

   8.1  0.03001     0.730279     0.019944  0.181444  1.101363 -0.754095  0.094172  1.612865 -0.943582  0.008361  0.000000 -0.110787
                                -0.755003  0.231575  1.091749 -0.684068 -0.003064  0.000000

                                   1 2px     1 2px     1 2px     1 3d1+    2 2px     2 2px     2 3d1+ 

   1.2  2.00000    -3.222085     1.000022  0.001349 -0.001079 -0.000588  0.003206 -0.000569 -0.000746

   2.2  1.95256    -0.423613    -0.012706  0.446511 -0.140927  0.099413  0.818156  0.022593 -0.021641

   3.2  0.04829     0.474306     0.022230  1.018003 -0.348208  0.216071 -1.105885  0.696529 -0.004981

                                   1 2py     1 2py     1 2py     1 3d1-    2 2py     2 2py     2 3d1- 

   1.3  2.00000    -3.222085     1.000022  0.001349 -0.001079 -0.000588  0.003206 -0.000569 -0.000746

   2.3  1.95256    -0.423613    -0.012706  0.446511 -0.140927  0.099413  0.818156  0.022593 -0.021641

   3.3  0.04829     0.474306     0.022230  1.018003 -0.348208  0.216071 -1.105885  0.696529 -0.004981
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   2 1 1 1 2 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.15       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         1700(1)
                                         OPER   

              2       3        0.27       700     1000     2140   
                                         GEOM     BASIS    MCSCF   

 PROGRAMS   *        TOTAL     MCSCF       INT
 CPU TIMES  *         1.44      1.25      0.08
 REAL TIME  *         1.11 SEC
 DISK USED  *         8.34 MB      
 **********************************************************************************************************************************

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Doublet 
 Number of electrons:                 21
 Maximum number of shells:             5
 Maximum number of spin couplings:    42

 Reference space:      300 conf      616 CSFs
 N elec internal:     1016 conf     2352 CSFs
 N-1 el internal:     1107 conf     4116 CSFs
 N-2 el internal:     1016 conf     6048 CSFs

 Number of electrons in valence space:                      9
 Maximum number of open shell orbitals in reference space:  7
 Maximum number of open shell orbitals in internal spaces:  9


 Number of core orbitals:           6 (   4   1   1   0 )
 Number of active  orbitals:        8 (   4   2   2   0 )
 Number of external orbitals:      18 (   8   4   4   2 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   4

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -316.84717780

 Number of blocks in overlap matrix:     8   Smallest eigenvalue:  0.13D-01
 Number of N-2 electron functions:      64
 Number of N-1 electron functions:    4116

 Number of internal configurations:                  616
 Number of singly external configurations:         18784
 Number of doubly external configurations:          2808
 Total number of contracted configurations:        22208
 Total number of uncontracted configurations:     262184

 Diagonal Coupling coefficients finished.               Storage:  194945 words, CPU-Time:      0.20 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:   32933 words, CPU-time:      0.00 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -316.84717780     0.00000000    -0.12102525  0.20D-01  0.13D-01     0.39
    2     1     1     1.02861265    -0.11303835  -316.96021616    -0.11303835    -0.01984357  0.51D-02  0.25D-02     2.69
    3     1     1     1.05569522    -0.13674266  -316.98452667    -0.02431051    -0.02085849  0.42D-02  0.27D-02     5.02

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1  EIG=  -316.98452667  EXPECT.=  -316.98392046
    4     1     1     2.13734478    -0.20749190  -317.12007306    -0.13554639    -0.44136327  0.43D-01  0.86D-01     7.37

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1  EIG=  -317.12007306  EXPECT.=  -317.05466970

 Requested states
   1-  1     1

 Current NROOT
   1-  1     1

 CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

 It may help to increase NSTATI, e.g., use OPTION,NSTATI=2

 Rotated S(REF|INT)
                   1
         1     0.0667298
 ? Error
 ? Insufficient overlap
 ? The problem occurs in cihdia

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.15       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         1700(1)
                                         OPER   

              2       3        0.27       700     1000     2140   
                                         GEOM     BASIS    MCSCF   

              5       6        0.10      4000     4001     4002     4004     4005     3600   
                                          FOP      JOP     3EXT    KOP(+)   KOP(-)    NEPP   

              6       2        0.09      4000     4001   
                                          MOs      KOP  

              7      22        0.97      3000     3100     4000     4001     4002     3800     3802     3700     3300     3200   
                                         3302     3600     4401     4201     4301     4101     4302     4102     4303     4103   
                                         4304     4104   

              8      17        1.12      5801     5501     5401     5201     5601     5301     5101     5001     5302     5102   
                                         5002     5303     5103     5003     5304     5104     5004   

 PROGRAMS   *        TOTAL    FEHLER     MCSCF       INT
 CPU TIMES  *        11.15      9.68      1.25      0.08
 REAL TIME  *         3.69 SEC
 DISK USED  *         8.34 MB      
 **********************************************************************************************************************************
