
 Primary working directories:    /scratch/udiudb42
 Secondary working directories:  /scratch/udiudb42
 
 blaslib=default         
 mxmblk=120  mxmbln=120  ncache= 43200  mindgm= 33  mindgv= 33  mindgc= 12  mindgl= 33  mindgr= 32  noblas=0  nroll=4  minvec=7
 default implementation of scratch files=df  

 Including file /cineca/prod/molpro2002.6/lib/molproi.rc
 ***,HCS  geometry optimization: CCSD(T)/cc-pVQZ
 memory,66,M
 basis=vqz
                                                                                 !spdf,h,vqz;c;
                                                                                 !spdfg,c,vqz;c;
                                                                                 !s,c,5.584,15.109,40.881;
                                                                                 !p,c,5.996,18.057,54.382;
                                                                                 !d,c,5.888,22.804;
                                                                                 !f,c,6.116;
                                                                                 !spdfg,s,vqz;c;
                                                                                 !s,s,3.807,7.780,15.901;
                                                                                 !p,s,3.522,7.539,16.139;
                                                                                 !d,s,3.116,8.524,23.3231;
                                                                                 !f,s,2.801,12.703;
                                                                                 !g,s,2.739;
                                                                                 !end
  
 L1= 1.08766422 ang
 L2= 1.56602293 ang
                                                                                 !A1= 131.98969786 degree
 A1=180.0
  
 geometry={H1
           C2 1 L1
           S3 2 L2 1 A1}
  
 int
                                                                                 ! C2v symm
  
 rhf;wf,22,1,0;
 rhf;wf,23,1,1;
                                                                                 ! DOPPIETTO - symm:1
                                                                                 !rccsd(t);core,1,0,0,0;wf,23,1,1;
 rccsd(t);wf,23,1,1;
  
 rhf;wf,22,1,0;
 rhf;wf,23,2,1;
                                                                                 ! DOPPIETTO - symm:2
                                                                                 !rccsd(t);core,1,0,0,0;wf,23,2,1;
 rccsd(t);wf,23,2,1;
  
 rhf;wf,22,1,0;
 rhf;wf,23,3,1;
                                                                                 ! DOPPIETTO - symm:3
                                                                                 !rccsd(t);core,1,0,0,0;wf,23,3,1;
 rccsd(t);wf,23,3,1;
  
 rhf;wf,22,1,0;
 rhf;wf,23,4,1;
                                                                                 ! DOPPIETTO - symm:4
                                                                                 !rccsd(t);core,1,0,0,0;wf,23,4,1;
 rccsd(t);wf,23,4,1;
 ---

 Variables initialized (303), CPU time=  .00 sec
 Default parameters read. Elapsed time=  .02 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2002.6 linked 8 Jul 2003 15:41:21 


 **********************************************************************************************************************************
 LABEL *   HCS  GEOMETRY OPTIMIZATION: CCSD(T)/CC-PVQZ                                   
 AIX-5.1/sp131(43P) 64 bit version                                                       DATE:  22-Jul-03         TIME: 16:46:45  
 **********************************************************************************************************************************

 Installed patches: dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf modelopt molden_orbital_normalization
                    mpputil mxm_fujitsu nec_parse patcher_printf readop_multipole_np
 **********************************************************************************************************************************
 SETTING BASIS          =    VQZ
 SETTING L1             =         1.08766422  ANG
 SETTING L2             =         1.56602293  ANG
 SETTING A1             =       180.00000000

 Variable memory set to   66000000 words,  buffer space   230000 words
 


 Using spherical harmonics

 Library entry H      S cc-pVQZ              selected for orbital group  1
 Library entry H      P cc-pVQZ              selected for orbital group  1
 Library entry H      D cc-pVQZ              selected for orbital group  1
 Library entry H      F cc-pVQZ              selected for orbital group  1
 Library entry C      S cc-pVQZ              selected for orbital group  2
 Library entry C      P cc-pVQZ              selected for orbital group  2
 Library entry C      D cc-pVQZ              selected for orbital group  2
 Library entry C      F cc-pVQZ              selected for orbital group  2
 Library entry C      G cc-pVQZ              selected for orbital group  2
 Library entry S      S cc-pVQZ              selected for orbital group  3
 Library entry S      P cc-pVQZ              selected for orbital group  3
 Library entry S      D cc-pVQZ              selected for orbital group  3
 Library entry S      F cc-pVQZ              selected for orbital group  3
 Library entry S      G cc-pVQZ              selected for orbital group  3

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:      19.2050861     19.2050861       .0000000 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  H1      1.00     .000000000     .000000000   -4.114113424
   2  C2      6.00     .000000000     .000000000   -2.058726081
   3  S3     16.00     .000000000     .000000000     .900628149

 Bond lengths in Bohr (Angstrom)

  1--2  2.055387343   2--3  2.959354230
       (1.087664220)       (1.566022930)

 Bond angles

  1--2--3  180.00000000

 NUCLEAR CHARGE:                   23
 NUMBER OF PRIMITIVE AOS:         222
 NUMBER OF SYMMETRY AOS:          187
 NUMBER OF CONTRACTIONS:          144   (  59A1  +  34B1  +  34B2  +  17A2  )
 NUMBER OF CORE ORBITALS:           6   (   4A1  +   1B1  +   1B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        9   (   5A1  +   2B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   38.54926055

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 2 1   2 1 2 1 1 1 1 1 1 1   1 1 1 2 1 2 1 2 1 2   1 2 1 3 2 1 1 1 1 1
                                        1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 3 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 1 1   1 1 1 1 1 2 1 2 1 2   1 1 1 1 1 1 1 1 1 2   1 2 1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 2 1 1 1   1 1 1 1 1 2 1 2 1 2   1 1 1 1 1 1 1 1 1 2   1 2 1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 1 2   1 1 1 1 1 1 2

 Eigenvalues of metric

         1  .583E-04  .167E-03  .190E-03  .308E-03  .581E-03  .144E-02  .187E-02  .328E-02
         2  .177E-03  .421E-02  .692E-02  .126E-01  .291E-01  .475E-01  .902E-01  .115E+00
         3  .177E-03  .421E-02  .692E-02  .126E-01  .291E-01  .475E-01  .902E-01  .115E+00
         4  .108E+00  .127E+00  .191E+00  .210E+00  .395E+00  .519E+00  .612E+00  .731E+00
 

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

     58.196 MB (compressed) written to integral file ( 42.6%)
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   14151755.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:   14151755      RECORD LENGTH: 524288

 Memory used in sort:      14.71 MW

 SORT1 READ   17105361. AND WROTE   10740107. INTEGRALS IN   31 RECORDS. CPU TIME:     2.06 SEC, REAL TIME:     2.57 SEC
 SORT2 READ   10740107. AND WROTE   14151755. INTEGRALS IN  222 RECORDS. CPU TIME:      .97 SEC, REAL TIME:     2.23 SEC

 FILE SIZES:   FILE 1:   61.7 MBYTE,  FILE 4:  130.1 MBYTE,   TOTAL:  191.7 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:     .000000     .000000     .000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *        20.17     20.12
 REAL TIME  *        23.13 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      11+   11-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                   .00 (CLOSED)   .00 (OPEN) 



 
 Orbital guess generated from atomic densities.  Occupancy:    7   2   2   0
 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1       .000D+00       .000D+00      -435.59828803    387.911888    .000000    .000000  -1.318912    0
    2       .000D+00       .687D-02      -435.63491547    391.576149    .000000    .000000   -.355440    1
    3       .129D-01       .444D-02      -435.65007380    392.134797    .000000    .000000  -1.179301    2
    4       .715D-02       .160D-02      -435.65209094    391.627469    .000000    .000000   -.985762    3
    5       .281D-02       .261D-03      -435.65220552    391.745834    .000000    .000000  -1.019228    4
    6       .869D-03       .120D-03      -435.65222648    391.742137    .000000    .000000  -1.018827    5
    7       .289D-03       .334D-04      -435.65222865    391.739214    .000000    .000000  -1.018193    6
    8       .119D-03       .446D-05      -435.65222869    391.739332    .000000    .000000  -1.018432    7
    9       .177D-04       .599D-06      -435.65222870    391.739466    .000000    .000000  -1.018432    7
   10       .181D-05       .141D-06      -435.65222870    391.739432    .000000    .000000  -1.018413    0
 
 Final occupancy:   7   2   2   0

 !RHF STATE 1.1 ENERGY               -435.65222870
 Nuclear energy                        38.54926055
 One-electron energy                 -670.07120534
 Two-electron energy                  195.86971609
 Virial quotient                       -1.00106339
 !RHF STATE 1.1 DIPOLE MOMENTS:          .00000000      .00000000    -1.01841348


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       3         .39       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF       INT
 CPU TIMES  *        24.30      4.13     20.12
 REAL TIME  *        28.05 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      12+   11-    SPACE SYMMETRY=1    SPIN SYMMETRY=Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  -.30 (CLOSED)   .00 (OPEN) 



 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 
 Molecular orbital dump at record        2101.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1       .000D+00       .000D+00      -435.73169769    403.344147    .000000    .000000   1.854639    0
    2       .000D+00       .243D-02      -435.73990362    402.599015    .000000    .000000   1.415212    1
    3       .418D-02       .109D-02      -435.74191038    402.332025    .000000    .000000   1.684946    2
    4       .300D-01       .557D-03      -435.74309243    402.351556    .000000    .000000   1.725059    3
    5       .238D-01       .259D-03      -435.74373156    402.283492    .000000    .000000   1.850010    4
    6       .199D-01       .180D-03      -435.74417287    402.238285    .000000    .000000   1.992046    5
    7       .159D-01       .116D-03      -435.74444437    402.146998    .000000    .000000   2.181181    6
    8       .157D-01       .429D-04      -435.74446738    402.100468    .000000    .000000   2.230299    7
    9       .301D-02       .209D-04      -435.74447216    402.083538    .000000    .000000   2.261941    8
   10       .338D-02       .142D-04      -435.74447366    402.078867    .000000    .000000   2.257664    9
   11       .748D-03       .440D-05      -435.74447403    402.074953    .000000    .000000   2.262272    9
   12       .107D-02       .132D-05      -435.74447406    402.074098    .000000    .000000   2.262554    9
   13       .297D-03       .588D-06      -435.74447406    402.073765    .000000    .000000   2.263161    9
   14       .102D-03       .192D-06      -435.74447406    402.073701    .000000    .000000   2.263258    9
   15       .207D-04       .644D-07      -435.74447406    402.073618    .000000    .000000   2.263361    9
   16       .132D-04       .158D-07      -435.74447406    402.073604    .000000    .000000   2.263381    8
   17       .233D-05       .533D-08      -435.74447406    402.073604    .000000    .000000   2.263381    0
 
 Final alpha occupancy:   8   2   2   0
 Final beta  occupancy:   7   2   2   0

 !RHF STATE 1.1 ENERGY               -435.74447406
 Nuclear energy                        38.54926055
 One-electron energy                 -675.33053636
 Two-electron energy                  201.03680175
 Virial quotient                        -.99981610
 !RHF STATE 1.1 DIPOLE MOMENTS:          .00000000      .00000000     2.26338105


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       4         .69       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF   RHF-SCF       INT
 CPU TIMES  *        31.62      7.32      4.13     20.12
 REAL TIME  *        36.39 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************


1PROGRAM * CCSD (Restricted open-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992


 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:           6 (   4   1   1   0 )
 Number of closed-shell orbitals:   5 (   3   1   1   0 )
 Number of active  orbitals:        1 (   1   0   0   0 )
 Number of external orbitals:     132 (  51  32  32  17 )

 Number of N-1 electron functions:              11
 Number of N-2 electron functions:              55
 Number of singly external CSFs:               492
 Number of doubly external CSFs:            199626
 Total number of CSFs:                      200118
 
 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.1)

 Reference energy:                   -435.74447406

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.16252785     -.34607866  -436.09055272     -.34607866     -.01718058   .11D-01   .38D-02  0  0     4.78
   2      1.19076584     -.36073319  -436.10520726     -.01465453     -.00293991   .19D-02   .11D-02  0  0     7.47
   3      1.21033247     -.36295139  -436.10742545     -.00221819     -.00117578   .19D-02   .23D-03  1  1     9.96
   4      1.23285399     -.36613655  -436.11061061     -.00318516     -.00059446   .10D-02   .14D-03  2  2    12.66
   5      1.27811359     -.36922078  -436.11369484     -.00308423     -.00018618   .37D-03   .31D-04  3  3    15.38
   6      1.32422742     -.37070177  -436.11517583     -.00148100     -.00002395   .43D-04   .56D-05  4  4    18.23
   7      1.33994591     -.37125453  -436.11572860     -.00055276     -.00000419   .22D-05   .21D-05  5  5    20.88
   8      1.34142872     -.37124311  -436.11571717      .00001142     -.00000063   .75D-06   .23D-06  6  6    23.49
   9      1.34314518     -.37128469  -436.11575875     -.00004158     -.00000011   .15D-06   .31D-07  6  2    26.20
  10      1.34325934     -.37128617  -436.11576024     -.00000149     -.00000003   .51D-07   .72D-08  6  1    29.07
  11      1.34348337     -.37129491  -436.11576897     -.00000873     -.00000001   .22D-07   .19D-08  6  3    31.63
  12      1.34348243     -.37129306  -436.11576712      .00000185      .00000000   .48D-08   .58D-09  6  4    34.20
  13      1.34346197     -.37129063  -436.11576469      .00000242      .00000000   .37D-09   .14D-09  6  5    36.97
  14      1.34345122     -.37128957  -436.11576364      .00000106      .00000000   .48D-10   .35D-10  6  3    39.72
  15      1.34344239     -.37128937  -436.11576343      .00000020      .00000000   .34D-11   .41D-11  6  6    42.55

 Norm of t1 vector:       .14165590      S-energy:     -.00106572      T1 diagnostic:   .07982225
 Norm of t2 vector:       .20178649      P-energy:     -.37022365
                                         Alpha-Beta:   -.29234302
                                         Alpha-Alpha:  -.04603231
                                         Beta-Beta:    -.03184832

 Spin contamination <S**2-Sz**2-Sz>      .00000000

 Memory could be reduced to   9.0 Mword without degradation in triples


 RESULTS
 =======
 !RHF-RCCSD ENERGY                   -436.115763431494
 !RHF-RCCSD[T] ENERGY                -436.147529414963     (Triples contribution   -.03176598)
 !RHF-RCCSD-T ENERGY                 -436.143797430237     (Triples contribution   -.02803400)

 Reference energy                    -435.744474062189
 Correlation energy                     -.399653548308
 !RHF-RCCSD(T) ENERGY                -436.144127610496     (Triples contribution   -.02836418)

 Program statistics:

 Available memory in ccsd:                65999900
 Min. memory needed in ccsd:                699376
 Max. memory used in ccsd:                  923347
 Max. memory used in cckext:                871137 (15 integral passes)
 Max. memory used in cckint:                874315 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       4         .69       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  
 
 PROGRAMS   *        TOTAL  RCCSD(T)   RHF-SCF   RHF-SCF       INT
 CPU TIMES  *       108.53     76.91      7.32      4.13     20.12
 REAL TIME  *       120.12 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      11+   11-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                   .00 (CLOSED)   .00 (OPEN) 



 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 
 Molecular orbital dump at record        2102.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1       .000D+00       .000D+00      -435.65222870    391.739432    .000000    .000000  -1.018413    0
    2       .000D+00       .195D-05      -435.65222870    391.739464    .000000    .000000  -1.018434    0
 
 Final occupancy:   7   2   2   0

 !RHF STATE 1.1 ENERGY               -435.65222870
 Nuclear energy                        38.54926055
 One-electron energy                 -670.07122145
 Two-electron energy                  195.86973220
 Virial quotient                       -1.00106337
 !RHF STATE 1.1 DIPOLE MOMENTS:          .00000000      .00000000    -1.01843368


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       5         .93       700     1000     2100     2101     2102   
                                         GEOM     BASIS     RHF      RHF      RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF  RCCSD(T)   RHF-SCF   RHF-SCF       INT
 CPU TIMES  *       109.30      0.77     76.91      7.32      4.13     20.12
 REAL TIME  *       121.47 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      12+   11-    SPACE SYMMETRY=2    SPIN SYMMETRY=Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  -.30 (CLOSED)   .00 (OPEN) 



 
 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.1)
 
 Molecular orbital dump at record        2103.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1       .000D+00       .000D+00      -435.25682141    393.355555    .000000    .000000   6.390196    0
    2       .000D+00       .665D-02      -435.34649741    400.643863    .000000    .000000   3.182235    1
    3       .111D+00       .300D-02      -435.36023633    400.275529    .000000    .000000   2.711049    2
    4       .391D-01       .156D-02      -435.36931338    400.758664    .000000    .000000   1.935002    3
    5       .368D-01       .117D-02      -435.37871799    401.221203    .000000    .000000    .941795    4
    6       .530D-01       .616D-03      -435.38191603    401.519153    .000000    .000000    .302092    5
    7       .362D-01       .280D-03      -435.38258815    401.646017    .000000    .000000    .034546    6
    8       .214D-01       .113D-03      -435.38266960    401.663270    .000000    .000000   -.039655    7
    9       .120D-01       .328D-04      -435.38267540    401.658969    .000000    .000000   -.044872    8
   10       .283D-02       .212D-04      -435.38268026    401.661091    .000000    .000000   -.048375    9
   11       .273D-02       .152D-04      -435.38268400    401.662349    .000000    .000000   -.052359    9
   12       .332D-02       .730D-05      -435.38268475    401.665585    .000000    .000000   -.053508    9
   13       .167D-02       .373D-05      -435.38268488    401.666054    .000000    .000000   -.054666    9
   14       .538D-03       .298D-05      -435.38268498    401.667359    .000000    .000000   -.055308    9
   15       .344D-03       .176D-05      -435.38268504    401.668418    .000000    .000000   -.056396    9
   16       .568D-03       .606D-06      -435.38268505    401.668638    .000000    .000000   -.056797    9
   17       .233D-03       .201D-06      -435.38268505    401.668612    .000000    .000000   -.056929    9
   18       .491D-04       .970D-07      -435.38268505    401.668577    .000000    .000000   -.057007    9
   19       .200D-04       .475D-07      -435.38268505    401.668577    .000000    .000000   -.057051    9
   20       .618D-05       .250D-07      -435.38268505    401.668575    .000000    .000000   -.057055    0
 
 Final alpha occupancy:   8   2   2   0
 Final beta  occupancy:   8   1   2   0

 !RHF STATE 1.2 ENERGY               -435.38268505
 Nuclear energy                        38.54926055
 One-electron energy                 -674.76623326
 Two-electron energy                  200.83428766
 Virial quotient                        -.99765910
 !RHF STATE 1.2 DIPOLE MOMENTS:          .00000000      .00000000     -.05705539


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       6        1.23       700     1000     2100     2101     2102     2103   
                                         GEOM     BASIS     RHF      RHF      RHF      RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF   RHF-SCF  RCCSD(T)   RHF-SCF   RHF-SCF       INT
 CPU TIMES  *       117.61      8.30      0.77     76.91      7.32      4.13     20.12
 REAL TIME  *       131.01 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************


1PROGRAM * CCSD (Restricted open-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992


 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:           6 (   4   1   1   0 )
 Number of closed-shell orbitals:   5 (   4   0   1   0 )
 Number of active  orbitals:        1 (   0   1   0   0 )
 Number of external orbitals:     132 (  51  32  32  17 )

 Number of N-1 electron functions:              11
 Number of N-2 electron functions:              55
 Number of singly external CSFs:               505
 Number of doubly external CSFs:            202027
 Total number of CSFs:                      202532
 
 Molecular orbitals read from record     2103.2  Type=RHF/CANONICAL (state 1.2)

 Reference energy:                   -435.38268505

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.23728625     -.36444199  -435.74712704     -.36444199     -.01981263   .51D-02   .34D-01  0  0     4.71
   2      3.23092881     -.38183146  -435.76451650     -.01738946     -.07591420   .51D-03   .15D+01  0  0     7.67

 UNREASONABLE NORM. CALCULATION STOPPED

 Norm of t1 vector:       .01001070      S-energy:     -.00253670      T1 diagnostic:   .01860705
 Norm of t2 vector:      2.22091811      P-energy:     -.37929476
                                         Alpha-Beta:   -.30490699
                                         Alpha-Alpha:  -.04720394
                                         Beta-Beta:    -.02718383

 Spin contamination <S**2-Sz**2-Sz>      .00000000


 RESULTS
 =======

 Reference energy                    -435.382685047385
 Correlation energy                     -.381831456618
 !RHF-RCCSD ENERGY                   -435.764516504003

 Program statistics:

 Available memory in ccsd:                65999900
 Min. memory needed in ccsd:                706197
 Max. memory used in ccsd:                  933881
 Max. memory used in cckext:                885025 ( 2 integral passes)
 Max. memory used in cckint:                872202 ( 1 integral passes)


 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.46       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       6        1.23       700     1000     2100     2101     2102     2103   
                                         GEOM     BASIS     RHF      RHF      RHF      RHF  
 
              5      14       17.27      4000     4001     4002     4003     1380    35020     3600     3601    35000    35001   
                                        35010    35011     7005     8005   
 
              6       5        5.02      4000     4001     4002     7006     8006   
 
              7       8        4.23      4200     4201     4202     4203     4204     4205     4100     4101   
 
              8       6        9.64      5400     5401     5402     5200     5201     5202   
 
 PROGRAMS   *        TOTAL  RCCSD(T)   RHF-SCF   RHF-SCF  RCCSD(T)   RHF-SCF   RHF-SCF       INT
 CPU TIMES  *       125.30      7.68      8.30      0.77     76.91      7.32      4.13     20.12
 REAL TIME  *       140.12 SEC
 DISK USED  *       192.20 MB
 **********************************************************************************************************************************
