
 Primary working directories:    /scratch/dg253/tmp
 Secondary working directories:  /scratch/dg253/tmp
 
 CPU=
 Intel(R) Xeon(R) CPU            5140  @ 2.33GHz:Intel(R) Xeon(R) CPU           
  5140  @ 2.33GHz:Intel(R) Xeon(R) CPU            5140  @ 2.33GHz:Intel(R) Xeon(
 R) CPU            5140  @ 2.33GHz 2327.498:2327.498:2327.498:2327.498 MHz
 Using default tuning parameters for linux_unknown
 mxmblk= 64  mxmbln= 64  ncache= 524288  mindgm= 32  mindgv= 32  mindgc= 24  mindgl=  8  mindgr=  4  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 memory,2000,m
 geomtyp = xyz
 geometry={
 10
 C4H6
 H,       -0.208415,    2.777847,    0.000000
 C,        0.326453,    1.825748,    0.000000
 H,        1.420028,    1.868045,    0.000000
 C,       -0.326453,    0.652125,    0.000000
 H,       -1.423220,    0.646258,    0.000000
 C,        0.326453,   -0.652125,    0.000000
 H,        1.423220,   -0.646258,    0.000000
 C,       -0.326453,   -1.825748,    0.000000
 H,       -1.420028,   -1.868045,    0.000000
 H,        0.208415,   -2.777847,    0.000000
   }
  
 basis={
                                                                                 !
                                                                                 ! HYDROGEN       (6s) -> [1s]
 s, H , 35.52322122, 6.513143725, 1.822142904, 0.625955266, 0.243076747, 0.100112428
 c, 1.6, 0.00916359628, 0.04936149294, 0.16853830490, 0.37056279970, 0.41649152980, 0.13033408410
                                                                                 ! CARBON       (9s,4p,1d) -> [3s,2p,1d]
                                                                                 ! CARBON       (9s,4p,1d) -> [3s,2p,1d]
 s, C , 6665.0000000, 1000.0000000, 228.0000000, 64.7100000, 21.0600000, 7.4950000, 2.7970000, 0.5215000, 0.1596000
 c, 1.8, 0.0006920, 0.0053290, 0.0270770, 0.1017180, 0.2747400, 0.4485640, 0.2850740, 0.0152040
 c, 1.8, -0.0001460, -0.0011540, -0.0057250, -0.0233120, -0.0639550, -0.1499810, -0.1272620, 0.5445290
 c, 9.9, 1
 p, C , 9.4390000, 2.0020000, 0.5456000, 0.1517000
 c, 1.3, 0.0381090, 0.2094800, 0.5085570
 c, 4.4, 1
 d, C , 0.5500000
 c, 1.1, 1
  
 }
 GTHRESH,ENERGY=1.d-9
  
 {multi
 occ,7,2,6,2
 closed,7,0,6,0
 frozen,0,0,0,0
 wf,30,1,0;state,2;
 natorb,2141.2
 }
  
 mrci:
  
 {ci
 core,2,0,2,0
 occ,7,2,6,2
 closed,7,0,6,0
 orbit,2141.2
 wf,30,1,0;state,2;
 }
  
  
  

 Variables initialized (517), CPU time= 0.00 sec
 Commands  initialized (293), CPU time= 0.01 sec, 437 directives.
 Default parameters read. Elapsed time= 0.03 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2006.1 linked 29 Oct 2008 16:01:09


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.24.3-34.fc8/node29(x86_64) 64 bit version (ifort10.1/mkl_em64t)               DATE:   2-Apr-09         TIME: 21:28:16  
 **********************************************************************************************************************************

 Patch level:      149
 **********************************************************************************************************************************
 SETTING GEOMTYP        =    XYZ

 Variable memory set to 2000000000 words,  buffer space   230000 words
 

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-09  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
 ORBITAL =  1.00D-05  CIVEC   =  1.00D-05  COEFF   =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
 OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
 THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC   =  1.00D-10  THRCS   =  1.00D-10
 THRNRM  =  1.00D-08  THREQ   =  0.00D+00  THRDE   =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
 THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
 THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
 THRCPQCI=  1.00D-10  KEXTA   =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
 THRORTH =  1.00D-08  GRID    =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX   =  0.00D+00



 Recomputing integrals since basis changed


 Using spherical harmonics


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

 Geometry written to block  1 of record 700


 Point group  C2h 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  H       1.00   -0.393847242    5.249369668    0.000000000
   2  H       1.00    0.393847242   -5.249369668    0.000000000
   3  H       1.00    2.683463816    3.530093184    0.000000000
   4  H       1.00   -2.683463816   -3.530093184    0.000000000
   5  H       1.00   -2.689495821    1.221250538    0.000000000
   6  H       1.00    2.689495821   -1.221250538    0.000000000
   7  C       6.00    0.616906718    3.450163444    0.000000000
   8  C       6.00   -0.616906718   -3.450163444    0.000000000
   9  C       6.00   -0.616906718    1.232337560    0.000000000
  10  C       6.00    0.616906718   -1.232337560    0.000000000

 Bond lengths in Bohr (Angstrom)

 1-7  2.063677931  2-8  2.063677931  3-7  2.068102271  4-8  2.068102271  5-9  2.072618757
     (1.092051411)     (1.092051411)     (1.094392670)     (1.094392670)     (1.096782692)

  6-10  2.072618757   7- 9  2.537921836   8-10  2.537921836   9-10  2.756250904
       (1.096782692)       (1.343010495)       (1.343010495)       (1.458545271)

 Bond angles

  1- 7- 3  117.11134010   1- 7- 9  121.58577775   2- 8- 4  117.11134010   2- 8-10  121.58577775

  3- 7- 9  121.30288216   4- 8-10  121.30288216   5- 9- 7  119.39440821   5- 9-10  116.28599935

  6-10- 8  119.39440821   6-10- 9  116.28599935   7- 9-10  124.31959244   8-10- 9  124.31959244

 NUCLEAR CHARGE:                   30
 NUMBER OF PRIMITIVE AOS:         144
 NUMBER OF SYMMETRY AOS:          140
 NUMBER OF CONTRACTIONS:           62   (  23Ag  +   8Au  +  23Bu  +   8Bg  )
 NUMBER OF CORE ORBITALS:           4   (   2Ag  +   0Au  +   2Bu  +   0Bg  )
 NUMBER OF VALENCE ORBITALS:       22   (   9Ag  +   2Au  +   9Bu  +   2Bg  )


 NUCLEAR REPULSION ENERGY  103.30068708


 Eigenvalues of metric

         1 0.436E-02 0.416E-01 0.612E-01 0.866E-01 0.124E+00 0.152E+00 0.215E+00 0.254E+00
         2 0.223E+00 0.392E+00 0.582E+00 0.882E+00 0.115E+01 0.125E+01 0.166E+01 0.281E+01
         3 0.316E-02 0.787E-02 0.516E-01 0.959E-01 0.134E+00 0.156E+00 0.169E+00 0.213E+00
         4 0.121E+00 0.340E+00 0.485E+00 0.550E+00 0.958E+00 0.122E+01 0.129E+01 0.210E+01
 

 Contracted 2-electron integrals neglected if value below      1.0D-14
 AO integral compression algorithm  1   Integral accuracy      1.0D-14

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

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:     531000.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:     531000      RECORD LENGTH: 524288

 Memory used in sort:       1.09 MW

 SORT1 READ     777552. AND WROTE     531000. INTEGRALS IN    2 RECORDS. CPU TIME:     0.03 SEC, REAL TIME:     0.05 SEC
 SORT2 READ     531000. AND WROTE     531000. INTEGRALS IN   25 RECORDS. CPU TIME:     0.04 SEC, REAL TIME:     0.07 SEC

 FILE SIZES:   FILE 1:    8.6 MBYTE,  FILE 4:    8.4 MBYTE,   TOTAL:   17.0 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        6.31       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1200     1210     1080     1600      129      960     1650     1300     1700   
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.88      0.82
 REAL TIME  *         0.97 SEC
 DISK USED  *        17.78 MB      
 **********************************************************************************************************************************

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


 Number of closed-shell orbitals: 13 (  7  0  6  0 )
 Number of active  orbitals:       4 (  0  2  0  2 )
 Number of external orbitals:     45 ( 16  6 17  6 )

 State symmetry 1

 Number of electrons:     4    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        2
 Number of CSFs:         12   (20 determinants, 36 intermediate states)
 
 Orbital guess generated from atomic densities.  Occupancy:    7   1   7   1

 Wavefunction dump at record             2141.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-08 (energy)  0.10E-02 (step length)

 Weight factors for state symmetry  1:    0.50000   0.50000

 Number of orbital rotations:     238     (   0 Core/Active  214 Core/Virtual   0 Active/Active   24 Active/Virtual)
 Total number of variables:       278


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

 Not enough P space configurations found with threshold  0.40  for  2 states. Nplist= 1  threshold increased to    0.90
   1   51   10    0    -152.35764288    -154.55584221   -2.19819933    4.60376062 0.00011269 0.00000000  0.89D+00      0.06
   2   43    9    0    -154.74980154    -154.84613396   -0.09633242    0.51734839 0.00000869 0.00004334  0.27D+00      0.12
   3   35    7    0    -154.85024202    -154.85076243   -0.00052040    0.03564146 0.00000653 0.00001474  0.20D-01      0.17
   4   28    6    0    -154.85076450    -154.85076452   -0.00000002    0.00022161 0.00000028 0.00000088  0.12D-03      0.22
   5   28    5    0    -154.85076452    -154.85076452    0.00000000    0.00000032 0.00000000 0.00000002  0.39D-06      0.27

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.47D-08

 

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

 !MCSCF STATE 1.1 ENERGY             -154.973717373770
 Nuclear energy                       103.30068708
 Kinetic energy                       154.97605033
 One electron energy                 -412.07567548
 Two electron energy                  153.80127102
 Virial ratio                           1.99998495

 !MCSCF STATE 1.1 DIPOLE MOMENT         0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000

 Results for state 2.1
 =====================

 !MCSCF STATE 2.1 ENERGY             -154.727811663553
 Nuclear energy                       103.30068708
 Kinetic energy                       155.41923624
 One electron energy                 -411.67689089
 Two electron energy                  153.64839215
 Virial ratio                           1.99555123

 !MCSCF STATE 2.1 DIPOLE MOMENT         0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000

 State-averaged charge density matrix saved on record  2141.2 (density set 1)


 Natural orbital dump (state averaged) at molpro section   2141.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        8.24       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1200     1210     1080     1600      129      960     1650     1300     1700     1380   
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.44       700     1000     2141   
                                         GEOM     BASIS    MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI       INT
 CPU TIMES  *         1.20      0.32      0.82
 REAL TIME  *         1.42 SEC
 DISK USED  *        17.78 MB      
 **********************************************************************************************************************************

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


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-09

 Number of optimized states:  2  Roots:   1   2
 Number of reference states:  2  Roots:   1   2

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 30
 Maximum number of shells:             5
 Maximum number of spin couplings:    14

 Reference space:       11 conf       12 CSFs
 N elec internal:      613 conf      866 CSFs
 N-1 el internal:      907 conf     2099 CSFs
 N-2 el internal:      649 conf     2239 CSFs

 Number of electrons in valence space:                     22
 Maximum number of open shell orbitals in reference space:  4
 Maximum number of open shell orbitals in internal spaces:  8


 Number of core orbitals:           4 (   2   0   2   0 )
 Number of closed-shell orbitals:   9 (   5   0   4   0 )
 Number of active  orbitals:        4 (   0   2   0   2 )
 Number of external orbitals:      45 (  16   6  17   6 )
 
 Molecular orbitals read from record     2141.2  Type=MCSCF/NATURAL (state averaged)

 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        -154.97371737
   2        -154.72781166

 Number of blocks in overlap matrix:   202   Smallest eigenvalue:  0.20D-02
 Number of N-2 electron functions:     322
 Number of N-1 electron functions:    2099

 Number of internal configurations:                  354
 Number of singly external configurations:         15900
 Number of doubly external configurations:         83876
 Total number of contracted configurations:       100130
 Total number of uncontracted configurations:     660986

 Diagonal Coupling coefficients finished.               Storage:  231774 words, CPU-Time:      0.09 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:   68669 words, CPU-time:      0.01 seconds.

  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -154.97371737     0.00000000    -0.48648263  0.48D-01  0.14D+00     0.21
    1     2     2     1.00000000     0.00000000  -154.72781166     0.00000000    -0.47653280  0.42D-01  0.14D+00     0.21
    2     1     1     1.13933812    -0.42068179  -155.39439917    -0.42068179    -0.00992959  0.19D-02  0.19D-02     5.06
    2     2     2     1.14233879    -0.41870242  -155.14651409    -0.41870242    -0.00877367  0.14D-02  0.19D-02     5.06
    3     1     1     1.14441772    -0.43085811  -155.40457549    -0.01017632    -0.00037176  0.65D-04  0.75D-04     9.85
    3     2     2     1.14749944    -0.42786287  -155.15567453    -0.00916045    -0.00037198  0.72D-04  0.76D-04     9.85
    4     1     1     1.14567716    -0.43124889  -155.40496627    -0.00039078    -0.00001906  0.40D-05  0.33D-05    14.63
    4     2     2     1.14914002    -0.42825386  -155.15606552    -0.00039099    -0.00002167  0.52D-05  0.37D-05    14.63
    5     1     1     1.14593732    -0.43126867  -155.40498605    -0.00001978    -0.00000122  0.31D-06  0.17D-06    19.46
    5     2     2     1.14946086    -0.42827678  -155.15608844    -0.00002292    -0.00000184  0.62D-06  0.21D-06    19.46
    6     1     1     1.14596503    -0.43126986  -155.40498723    -0.00000118    -0.00000010  0.26D-07  0.13D-07    24.29
    6     2     2     1.14949961    -0.42827853  -155.15609020    -0.00000175    -0.00000019  0.60D-07  0.24D-07    24.29
    7     1     1     1.14596734    -0.43126995  -155.40498733    -0.00000010    -0.00000001  0.23D-08  0.10D-08    29.11
    7     2     2     1.14950841    -0.42827872  -155.15609038    -0.00000018    -0.00000002  0.62D-08  0.23D-08    29.11
    8     1     1     1.14596884    -0.43126996  -155.40498734    -0.00000001     0.00000000  0.21D-09  0.81D-10    33.93
    8     2     2     1.14951203    -0.42827873  -155.15609040    -0.00000002     0.00000000  0.75D-09  0.20D-09    33.93
    9     1     1     1.14596958    -0.43126996  -155.40498734     0.00000000     0.00000000  0.19D-10  0.63D-11    38.75
    9     2     2     1.14951361    -0.42827874  -155.15609040     0.00000000     0.00000000  0.93D-10  0.23D-10    38.75
   10     1     1     1.14596959    -0.43126996  -155.40498734     0.00000000     0.00000000  0.15D-10  0.64D-11    42.81
   10     2     2     1.14951432    -0.42827874  -155.15609040     0.00000000     0.00000000  0.50D-11  0.27D-11    42.81


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   0.4%   9.2%
 P   0.4%  69.2%  11.9%

 Initialization:   0.3%
 Other:            7.8%

 Total CPU:       42.8 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 2222220222220           0.8805516  -0.0709361
 22222/\222220           0.1433696   0.5247241
 2222222222200          -0.1638817   0.5213686
 22222202222/\           0.0970511   0.4423560
 22222//2222\\           0.1129731   0.1894372
 2222202222220          -0.0546763  -0.1836613
 2222220222202          -0.0512375  -0.1626832
 22222/\2222/\           0.1260741  -0.0223708
 2222200222222          -0.0651335   0.1095281
 22222/\222202          -0.0068088  -0.0804347
 22222022222/\           0.0002118  -0.0756803



 RESULTS FOR STATE 1.1
 =====================

 Coefficient of reference function:   C(0) = 0.93280887

 Energy contributions of configuration classes

 Class           Norm          ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00286292   -0.00249924   -0.00324901
 Singles      0.03193475   -0.07445490   -0.07676970
 Pairs        0.11445275   -0.35431582   -0.35125125
 Total        1.14925042   -0.43126996   -0.43126996
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                    -154.97371737
 Nuclear energy                       103.30068708
 Kinetic energy                       155.32628838
 One electron energy                 -411.99362932
 Two electron energy                  153.28795491
 Virial quotient                       -1.00050667
 Correlation energy                    -0.43126996
 !MRCI STATE 1.1 ENERGY              -155.404987337045
 Cluster corrected energies          -155.46857099 (Davidson)          -155.46793964 (externals)
                                     -155.47056780 (Pople)             -155.46983166 (externals)

 !MRCI STATE 1.1 DIPOLE MOMENT          0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000



 RESULTS FOR STATE 2.1
 =====================

 Coefficient of reference function:   C(0) = 0.93095286

 Energy contributions of configuration classes

 Class           Norm          ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00376081   -0.00170743   -0.00287571
 Singles      0.03276273   -0.06753997   -0.07069593
 Pairs        0.11731388   -0.35903135   -0.35470709
 Total        1.15383742   -0.42827874   -0.42827874
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                    -154.72781166
 Nuclear energy                       103.30068708
 Kinetic energy                       155.75924998
 One electron energy                 -411.62611972
 Two electron energy                  153.16934224
 Virial quotient                       -0.99612762
 Correlation energy                    -0.42827874
 !MRCI STATE 2.1 ENERGY              -155.156090399033
 Cluster corrected energies          -155.22059083 (Davidson)          -155.22012420 (externals)
                                     -155.22280561 (Pople)             -155.22225831 (externals)

 !MRCI STATE 2.1 DIPOLE MOMENT          0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        8.24       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1200     1210     1080     1600      129      960     1650     1300     1700     1380   
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.44       700     1000     2141   
                                         GEOM     BASIS    MCSCF   
 
 PROGRAMS   *        TOTAL        CI     MULTI       INT
 CPU TIMES  *        44.36     43.16      0.32      0.82
 REAL TIME  *        46.78 SEC
 DISK USED  *        28.01 MB      
 **********************************************************************************************************************************

        CI              MULTI   
   -155.15609040   -154.72781166
 **********************************************************************************************************************************
 Variable memory released
