
 Primary working directories    : /tmp/f81/molpro
 Secondary working directories  : /tmp/f81/molpro
 Wavefunction directory         : /tmp/f81/molpro/WF/
 Main file repository           : /tmp/f81/molpro/INT/

 ARCHNAME  : Linux/x86_64
 FC        : /opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/bin/intel64/ifort
 FCVERSION : 11.1
 BLASLIB   : -L/opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : heid

 Nodes     nprocs
 n050414      1
 n050407      1
 n050404      1
 n050403      1
 n050402      1
 n050313      1
 n050312      1
 n050310      1
 n050308      1
 n050305      1
 n050304      1
 n050302      1
 n040414      1
 n040413      1
 n040412      1
 n040411      1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Using customized tuning parameters: mindgm=16; mindgv=16; mindgc=8; mindgr=1; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=ga  

  ***,pCTA-2H2O, vertical excitations using EOM-CCSD/aug-cc-pVDZ
 file,1,pca.int,new;
 file,2,pca.wfu,new;
 file,3,pca.res,new;
                                                                                 !basis=sto-3G
                                                                                 !basis
                                                                                 !default=cc-pvdz
                                                                                 !c=aug-cc-pvdz
                                                                                 !o=aug-cc-pvdz
                                                                                 !s,c,0.01
                                                                                 !p,c,0.02
                                                                                 !s,o,0.02
                                                                                 !p,o,0.04
                                                                                 !end
  gdirect
                                                                                 !a=0.529177249
  a=0.52917706
  gprint,basis
  geomtyp=xyz
  geometry={
 28
 pCTA-2H2O, vertical excitations using EOM-CCSD/aug-cc-pVDZ
  o   -8.30291706155128*a      0.47084090112047*a     -0.02059172216078*a
  c   -5.87453982984667*a      0.03213202931245*a      0.00232136613430*a
  c   -4.05289355757977*a      2.06924652731040*a     -0.12164324389626*a
  c   -4.86390781960830*a     -2.49616304532686*a      0.15170427431625*a
  c   -1.46165876133117*a      1.60952618920965*a     -0.09630570373457*a
  c   -2.26417673921227*a     -2.92535425101293*a      0.17341906451408*a
  c   -0.47716605781040*a     -0.90313058090850*a      0.05191096356162*a
  c    2.17563526548648*a     -1.47145104080334*a      0.08389837806661*a
  c    4.18488445989298*a      0.20628984645778*a     -0.01833881383900*a
  c    6.76684317870086*a     -0.69057847928218*a      0.03393133866616*a
  o    7.52855263303037*a     -2.91590227635394*a      0.16707460171246*a
  s    9.03097020369254*a      1.98568116711754*a     -0.12803316738529*a
  h   -4.78559167664143*a      4.00298931330151*a     -0.23360360597066*a
  h   -6.20584444800381*a     -4.07011910201978*a      0.24447458094076*a
  h   -0.15230090569071*a      3.21333662181680*a     -0.19281903540917*a
  h   -1.54345244821507*a     -4.86848216957699*a      0.28850703553355*a
  h    2.68663405923934*a     -3.48327835167743*a      0.20463226690090*a
  h    3.89937782385984*a      2.25245419871552*a     -0.14108344761896*a
  c   11.96259379329967*a      0.18510541871235*a     -0.02176572479986*a
  h   11.39224759274612*a     -1.82044799900248*a      0.09872912383202*a
  h   13.06903122936692*a      0.71858920843737*a      1.65388636536832*a
  h   13.06713281313807*a      0.51461640750729*a     -1.75035945742059*a
  h  -10.28512396715260*a     -2.12703611298158*a     -0.06465463722465*a
  o  -11.41819816650065*a     -3.62471475934950*a     -0.19284185648044*a
  h  -11.98673049307206*a     -3.54502405029855*a     -1.92799572541976*a
  h   -9.27143751836673*a      3.59155644051032*a      0.00515901556399*a
  o   -9.81941476577185*a      5.38848145453734*a      0.12137059205556*a
  h  -10.40601246425334*a      5.51453251580849*a      1.84773318918478*a
 }
                                                                                 !
  basis=cc-pVDZ
  set charge=-1
  hf
  shift,-0.3,-0.3
                                                                                 !
  basis=aug-cc-pVDZ
                                                                                 !default=cc-pvdz
                                                                                 !c=aug-cc-pvdz
                                                                                 !o=aug-cc-pvdz
                                                                                 !s,c,0.01
                                                                                 !p,c,0.02
                                                                                 !s,o,0.02
                                                                                 !p,o,0.04
                                                                                 !end
                                                                                 !
  hf
  shift,-0.3,-0.3
                                                                                 !
  orbprint,20
                                                                                 !save,2100.2
                                                                                 !
  ccsd;
                                                                                 !core
  maxit,100
  eom,-2.1;
  maxiter=100
 ---

 Variables initialized (665), CPU time= 0.01 sec
 Commands  initialized (462), CPU time= 0.01 sec, 486 directives.
 Default parameters read. Elapsed time= 0.85 sec

 Checking input...
 Passed
1


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

                                    Version 2010.1 linked Apr 5. 2011 18:21:26


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.18-238.5.1.el5/n050414(x86_64) 64 bit mpp version                             DATE: 10-Apr-11          TIME: 15:14:45  
 **********************************************************************************************************************************

 Patch level:      20
 **********************************************************************************************************************************

 Variable memory set to 1600000000 words,  buffer space   230000 words



 Permanent file  1  pca.int  assigned.  Implementation=df  
 Permanent file  2  pca.wfu  assigned.  Implementation=df  
 Permanent file  3  pca.res  assigned.  Implementation=df  
 


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

              2       1        0.03       500   
                                          VAR  

              3       1        0.03       500   
                                          VAR  

 PROGRAMS   *        TOTAL      FILE
 CPU TIMES  *         0.14      0.00
 REAL TIME  *         1.11 SEC
 DISK USED  *         1.05 MB      
 **********************************************************************************************************************************
 SETTING A              =         0.52917706                                  

 SETTING GEOMTYP        =    XYZ
 SETTING BASIS          =    CC-PVDZ
 SETTING CHARGE         =        -1.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry O      S cc-pVDZ              selected for orbital group  1
 Library entry O      P cc-pVDZ              selected for orbital group  1
 Library entry O      D cc-pVDZ              selected for orbital group  1
 Library entry C      S cc-pVDZ              selected for orbital group  2
 Library entry C      P cc-pVDZ              selected for orbital group  2
 Library entry C      D cc-pVDZ              selected for orbital group  2
 Library entry S      S cc-pVDZ              selected for orbital group  4
 Library entry S      P cc-pVDZ              selected for orbital group  4
 Library entry S      D cc-pVDZ              selected for orbital group  4
 Library entry H      S cc-pVDZ              selected for orbital group  5
 Library entry H      P cc-pVDZ              selected for orbital group  5

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  O       8.00   -8.302914724    0.470840769   -0.020591716
   2  C       6.00   -5.874538176    0.032132020    0.002321365
   3  C       6.00   -4.052892416    2.069245945   -0.121643210
   4  C       6.00   -4.863906450   -2.496162342    0.151704232
   5  C       6.00   -1.461658350    1.609525736   -0.096305677
   6  C       6.00   -2.264176102   -2.925353427    0.173419016
   7  C       6.00   -0.477165923   -0.903130327    0.051910949
   8  C       6.00    2.175634653   -1.471450626    0.083898354
   9  C       6.00    4.184883282    0.206289788   -0.018338809
  10  C       6.00    6.766841273   -0.690578285    0.033931329
  11  O       8.00    7.528550513   -2.915901455    0.167074555
  12  S      16.00    9.030967661    1.985680608   -0.128033131
  13  H       1.00   -4.785590329    4.002988186   -0.233603540
  14  H       1.00   -6.205842701   -4.070117956    0.244474512
  15  H       1.00   -0.152300863    3.213335717   -0.192818981
  16  H       1.00   -1.543452014   -4.868480799    0.288506954
  17  H       1.00    2.686633303   -3.483277371    0.204632209
  18  H       1.00    3.899376726    2.252453564   -0.141083408
  19  C       6.00   11.962590425    0.185105367   -0.021765719
  20  H       1.00   11.392244385   -1.820447486    0.098729096
  21  H       1.00   13.069027550    0.718589006    1.653885900
  22  H       1.00   13.067129134    0.514616263   -1.750358965
  23  H       1.00  -10.285121071   -2.127035514   -0.064654619
  24  O       8.00  -11.418194951   -3.624713739   -0.192841802
  25  H       1.00  -11.986727118   -3.545023052   -1.927995183
  26  H       1.00   -9.271434908    3.591555429    0.005159014
  27  O       8.00   -9.819412001    5.388479937    0.121370558
  28  H       1.00  -10.406009534    5.514530963    1.847732669

 Bond lengths in Bohr (Angstrom)

  1- 2  2.467793151   2- 3  2.735615768   2- 4  2.726896425   3- 5  2.631820406   3-13  2.070927426
       (1.305899892)       (1.447625517)       (1.443011439)       (1.392699377)       (1.095887595)

  4- 6  2.635009374   4-14  2.070443310   5- 7  2.702708640   5-15  2.072664542   6- 7  2.701398870
       (1.394386906)       (1.095631412)       (1.430211815)       (1.096806837)       (1.429518715)

  6-16  2.075676378   7- 8  2.713183012   8- 9  2.619607869   8-17  2.079216952   9-10  2.733790698
       (1.098400633)       (1.435754614)       (1.386236781)       (1.100274224)       (1.446659731)

  9-18  2.069629539  10-11  2.355841951  10-12  3.509253830  12-19  3.442059848  19-20  2.088553531
       (1.095200783)       (1.246657868)       (1.857017148)       (1.821459623)       (1.105214928)

 19-21  2.077646806  19-22  2.077647179  23-24  1.882373087  24-25  1.827658798  26-27  1.882211918
       (1.099443338)       (1.099443535)       (0.996108936)       (0.967155382)       (0.996023650)

 27-28  1.827651954
       (0.967151760)

 Bond angles

  1- 2- 3  121.49749644   1- 2- 4  122.00757748   2- 3- 5  121.67620282   2- 3-13  117.52838929

  2- 4- 6  121.13947259   2- 4-14  117.84490022   3- 2- 4  116.49492605   3- 5- 7  121.43738038

  3- 5-15  119.10241518   4- 6- 7  122.02951003   4- 6-16  119.70344271   5- 3-13  120.79531414

  5- 7- 6  117.22248131   5- 7- 8  123.47258823   6- 4-14  121.01555095   6- 7- 8  119.30492899

  7- 5-15  119.46020275   7- 6-16  118.26702688   7- 8- 9  127.97517386   7- 8-17  116.33745670

  8- 9-10  120.90032492   8- 9-18  121.98513873   9- 8-17  115.68736811   9-10-11  128.04956526

  9-10-12  110.99447144  10- 9-18  117.11453615  10-12-19   98.57745689  11-10-12  120.95596327

 12-19-20  105.75454358  12-19-21  110.12989134  12-19-22  110.12939726  20-19-21  110.21027028

 20-19-22  110.21073057  21-19-22  110.31472513  23-24-25  102.54499443  26-27-28  102.56843674


 BASIS DATA


 NUCLEAR REPULSION ENERGY  972.19554775


 Eigenvalues of metric

         1 0.323E-03 0.606E-03 0.825E-03 0.111E-02 0.194E-02 0.215E-02 0.239E-02 0.291E-02


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        5.96       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       4        1.61       500      610      700     1000   
                                          VAR    BASINP    GEOM     BASIS   

              3       4        1.61       500      610      700     1000   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL       INT      FILE
 CPU TIMES  *         0.49      0.33      0.00
 REAL TIME  *         3.66 SEC
 DISK USED  *         1.05 MB      
 GA USED    *         0.02 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      61+   61-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    2.44E-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:                 -0.30 (CLOSED) -0.30 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:   92

 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     -1083.04859967   2767.164245    5.73877    0.84696   -0.05747    0     12.5     19.6   diag  
    2      0.000D+00      0.511D-02     -1083.27102352   2757.593684    4.50640   -0.05668   -0.00192    1      7.5     27.1   diag  
    3      0.872D-02      0.208D-02     -1083.30793144   2759.565873    4.28681    0.16037   -0.01481    2      7.3     34.4   diag  
    4      0.260D-02      0.627D-03     -1083.31711705   2759.414565    3.99318    0.04722   -0.00762    3      7.3     41.8   diag  
    5      0.155D-02      0.233D-03     -1083.31873864   2759.270348    3.86518    0.05744   -0.00809    4      7.2     48.9   diag  
    6      0.530D-03      0.113D-03     -1083.31938677   2759.276393    3.78243    0.04183   -0.00704    5      7.1     56.0   diag  
    7      0.317D-03      0.614D-04     -1083.31963741   2759.264549    3.71588    0.03730   -0.00668    6      7.0     63.0   diag  
    8      0.231D-03      0.270D-04     -1083.31968719   2759.266805    3.68014    0.03516   -0.00650    7      6.9     70.0   diag  
    9      0.111D-03      0.124D-04     -1083.31969734   2759.269209    3.66312    0.03520   -0.00648    8      6.8     76.8   diag  
   10      0.418D-04      0.729D-05     -1083.31970124   2759.269401    3.65082    0.03552   -0.00649    9      6.8     83.6   orth  
   11      0.258D-04      0.391D-05     -1083.31970258   2759.268698    3.64109    0.03591   -0.00650    9      6.7     90.2   diag  
   12      0.174D-04      0.188D-05     -1083.31970286   2759.267817    3.63541    0.03594   -0.00650    9      6.6     96.9   diag  
   13      0.968D-05      0.723D-06     -1083.31970289   2759.267222    3.63362    0.03596   -0.00650    9      6.5    103.4   diag  
   14      0.289D-05      0.275D-06     -1083.31970289   2759.267299    3.63336    0.03594   -0.00650    0      6.2    109.6   orth  

 Final occupancy:  61

 !RHF STATE 1.1 Energy              -1083.319702888244
 Nuclear energy                       972.19554775
 One-electron energy                -3435.14890023
 Two-electron energy                 1379.63364959
 Virial quotient                       -1.00113256
 !RHF STATE 1.1 Dipole moment           3.63336226     0.03594451    -0.00649533
 Dipole moment /Debye                   9.23448086     0.09135584    -0.01650840

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -91.861171   -20.440833   -20.396358   -20.396162   -20.374541   -11.263957   -11.187878   -11.177274   -11.174065   -11.145947

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -11.144152   -11.124252   -11.119470   -11.107321   -11.103802    -8.864751    -6.546562    -6.544972    -6.543144    -1.265664

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
     -1.193499    -1.174503    -1.168065    -1.027574    -0.967358    -0.944475    -0.895160    -0.873203    -0.801507    -0.734353

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
     -0.708885    -0.661730    -0.612216    -0.572909    -0.553947    -0.549007    -0.535756    -0.527007    -0.508606    -0.502050

        41.1         42.1         43.1         44.1         45.1         46.1         47.1         48.1         49.1         50.1
     -0.496252    -0.473537    -0.463646    -0.443284    -0.442956    -0.431089    -0.422336    -0.416375    -0.410736    -0.391605

        51.1         52.1         53.1         54.1         55.1         56.1         57.1         58.1         59.1         60.1
     -0.375676    -0.371479    -0.353061    -0.339845    -0.339225    -0.298082    -0.274618    -0.273998    -0.257570    -0.228042

        61.1         62.1         63.1
     -0.143302     0.169868     0.254123


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        5.96       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        3.21       500      610      700     1000     2100   
                                          VAR    BASINP    GEOM     BASIS     RHF  

              3       4        1.61       500      610      700     1000   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL        HF       INT      FILE
 CPU TIMES  *       110.13    109.63      0.33      0.00
 REAL TIME  *       122.42 SEC
 DISK USED  *       302.48 MB      
 GA USED    *         0.95 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING BASIS          =    AUG-CC-PVDZ


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry O      S aug-cc-pVDZ          selected for orbital group  1
 Library entry O      P aug-cc-pVDZ          selected for orbital group  1
 Library entry O      D aug-cc-pVDZ          selected for orbital group  1
 Library entry C      S aug-cc-pVDZ          selected for orbital group  2
 Library entry C      P aug-cc-pVDZ          selected for orbital group  2
 Library entry C      D aug-cc-pVDZ          selected for orbital group  2
 Library entry S      S aug-cc-pVDZ          selected for orbital group  4
 Library entry S      P aug-cc-pVDZ          selected for orbital group  4
 Library entry S      D aug-cc-pVDZ          selected for orbital group  4
 Library entry H      S aug-cc-pVDZ          selected for orbital group  5
 Library entry H      P aug-cc-pVDZ          selected for orbital group  5

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  O       8.00   -8.302914724    0.470840769   -0.020591716
   2  C       6.00   -5.874538176    0.032132020    0.002321365
   3  C       6.00   -4.052892416    2.069245945   -0.121643210
   4  C       6.00   -4.863906450   -2.496162342    0.151704232
   5  C       6.00   -1.461658350    1.609525736   -0.096305677
   6  C       6.00   -2.264176102   -2.925353427    0.173419016
   7  C       6.00   -0.477165923   -0.903130327    0.051910949
   8  C       6.00    2.175634653   -1.471450626    0.083898354
   9  C       6.00    4.184883282    0.206289788   -0.018338809
  10  C       6.00    6.766841273   -0.690578285    0.033931329
  11  O       8.00    7.528550513   -2.915901455    0.167074555
  12  S      16.00    9.030967661    1.985680608   -0.128033131
  13  H       1.00   -4.785590329    4.002988186   -0.233603540
  14  H       1.00   -6.205842701   -4.070117956    0.244474512
  15  H       1.00   -0.152300863    3.213335717   -0.192818981
  16  H       1.00   -1.543452014   -4.868480799    0.288506954
  17  H       1.00    2.686633303   -3.483277371    0.204632209
  18  H       1.00    3.899376726    2.252453564   -0.141083408
  19  C       6.00   11.962590425    0.185105367   -0.021765719
  20  H       1.00   11.392244385   -1.820447486    0.098729096
  21  H       1.00   13.069027550    0.718589006    1.653885900
  22  H       1.00   13.067129134    0.514616263   -1.750358965
  23  H       1.00  -10.285121071   -2.127035514   -0.064654619
  24  O       8.00  -11.418194951   -3.624713739   -0.192841802
  25  H       1.00  -11.986727118   -3.545023052   -1.927995183
  26  H       1.00   -9.271434908    3.591555429    0.005159014
  27  O       8.00   -9.819412001    5.388479937    0.121370558
  28  H       1.00  -10.406009534    5.514530963    1.847732669

 Bond lengths in Bohr (Angstrom)

  1- 2  2.467793151   2- 3  2.735615768   2- 4  2.726896425   3- 5  2.631820406   3-13  2.070927426
       (1.305899892)       (1.447625517)       (1.443011439)       (1.392699377)       (1.095887595)

  4- 6  2.635009374   4-14  2.070443310   5- 7  2.702708640   5-15  2.072664542   6- 7  2.701398870
       (1.394386906)       (1.095631412)       (1.430211815)       (1.096806837)       (1.429518715)

  6-16  2.075676378   7- 8  2.713183012   8- 9  2.619607869   8-17  2.079216952   9-10  2.733790698
       (1.098400633)       (1.435754614)       (1.386236781)       (1.100274224)       (1.446659731)

  9-18  2.069629539  10-11  2.355841951  10-12  3.509253830  12-19  3.442059848  19-20  2.088553531
       (1.095200783)       (1.246657868)       (1.857017148)       (1.821459623)       (1.105214928)

 19-21  2.077646806  19-22  2.077647179  23-24  1.882373087  24-25  1.827658798  26-27  1.882211918
       (1.099443338)       (1.099443535)       (0.996108936)       (0.967155382)       (0.996023650)

 27-28  1.827651954
       (0.967151760)

 Bond angles

  1- 2- 3  121.49749644   1- 2- 4  122.00757748   2- 3- 5  121.67620282   2- 3-13  117.52838929

  2- 4- 6  121.13947259   2- 4-14  117.84490022   3- 2- 4  116.49492605   3- 5- 7  121.43738038

  3- 5-15  119.10241518   4- 6- 7  122.02951003   4- 6-16  119.70344271   5- 3-13  120.79531414

  5- 7- 6  117.22248131   5- 7- 8  123.47258823   6- 4-14  121.01555095   6- 7- 8  119.30492899

  7- 5-15  119.46020275   7- 6-16  118.26702688   7- 8- 9  127.97517386   7- 8-17  116.33745670

  8- 9-10  120.90032492   8- 9-18  121.98513873   9- 8-17  115.68736811   9-10-11  128.04956526

  9-10-12  110.99447144  10- 9-18  117.11453615  10-12-19   98.57745689  11-10-12  120.95596327

 12-19-20  105.75454358  12-19-21  110.12989134  12-19-22  110.12939726  20-19-21  110.21027028

 20-19-22  110.21073057  21-19-22  110.31472513  23-24-25  102.54499443  26-27-28  102.56843674


 BASIS DATA

 NUCLEAR CHARGE:                  121
 NUMBER OF PRIMITIVE AOS:         713
 NUMBER OF SYMMETRY AOS:          683
 NUMBER OF CONTRACTIONS:          466   ( 466A   )
 NUMBER OF CORE ORBITALS:          19   (  19A   )
 NUMBER OF VALENCE ORBITALS:       73   (  73A   )


 NUCLEAR REPULSION ENERGY  972.19554775


 Eigenvalues of metric

         1 0.938E-06 0.209E-05 0.266E-05 0.321E-05 0.351E-05 0.630E-05 0.841E-05 0.102E-04


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       11.05       500      610      700      900      950      970     1001      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        4.86       500      610      700     1000     2100     1001   
                                          VAR    BASINP    GEOM     BASIS     RHF     BASIS   

              3       4        1.64       500      610      700     1001   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL       INT        HF       INT      FILE
 CPU TIMES  *       110.80      0.67    109.63      0.33      0.00
 REAL TIME  *       123.94 SEC
 DISK USED  *       302.48 MB      
 GA USED    *         0.95 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      61+   61-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    2.44E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED) -0.30 (OPEN) 



 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 
 Present basis size:     466
 Previous basis size:    279
 Previous occupation:     61
 Previous closed-shells:  61
 Previous core-orbitals:  19
 Present occupation:      61
 Present closed-shells:   61
 Present core-orbitals:   19
 Wavefunction symmetry:    1   Singlet 

 Orbital overlap <old|new>:  < 1.1| 1.1> = 1.000000   < 2.1| 2.1> = 1.000000   < 3.1| 3.1> = 1.000000   < 4.1| 4.1> = 1.000000
                             < 5.1| 5.1> = 1.000000   < 6.1| 6.1> = 1.000000   < 7.1| 7.1> = 1.000000   < 8.1| 8.1> = 1.000000
                             < 9.1| 9.1> = 1.000000   <10.1|10.1> = 1.000000   <11.1|11.1> = 1.000000   <12.1|12.1> = 1.000000
                             <13.1|13.1> = 1.000000   <14.1|14.1> = 1.000000   <15.1|15.1> = 1.000000   <16.1|16.1> = 1.000000
                             <17.1|17.1> = 1.000000   <18.1|18.1> = 1.000000   <19.1|19.1> = 1.000000   <20.1|20.1> = 1.000000
                             <21.1|21.1> = 1.000000   <22.1|22.1> = 1.000000   <23.1|23.1> = 1.000000   <24.1|24.1> = 1.000000
                             <25.1|25.1> = 1.000000   <26.1|26.1> = 1.000000   <27.1|27.1> = 1.000000   <28.1|28.1> = 1.000000
                             <29.1|29.1> = 1.000000   <30.1|30.1> = 1.000000   <31.1|31.1> = 1.000000   <32.1|32.1> = 1.000000
                             <33.1|33.1> = 1.000000   <34.1|34.1> = 1.000000   <35.1|35.1> = 1.000000   <36.1|36.1> = 1.000000
                             <37.1|37.1> = 1.000000   <38.1|38.1> = 1.000000   <39.1|39.1> = 1.000000   <40.1|40.1> = 1.000000
                             <41.1|41.1> = 1.000000   <42.1|42.1> = 1.000000   <43.1|43.1> = 1.000000   <44.1|44.1> = 1.000000
                             <45.1|45.1> = 1.000000   <46.1|46.1> = 1.000000   <47.1|47.1> = 1.000000   <48.1|48.1> = 1.000000
                             <49.1|49.1> = 1.000000   <50.1|50.1> = 1.000000   <51.1|51.1> = 1.000000   <52.1|52.1> = 1.000000
                             <53.1|53.1> = 1.000000   <54.1|54.1> = 1.000000   <55.1|55.1> = 1.000000   <56.1|56.1> = 1.000000
                             <57.1|57.1> = 1.000000   <58.1|58.1> = 1.000000   <59.1|59.1> = 1.000000   <60.1|60.1> = 1.000000
                             <61.1|61.1> = 1.000000

 Molecular orbital dump at record        2101.2

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

 Integral Threshold:                  0.1D-12
 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     -1083.31970289   2759.267299    3.63336    0.03594   -0.00650    0     29.9     31.0   diag  
    2      0.000D+00      0.116D-02     -1083.36694740   2758.214965    3.63330    0.04912   -0.00742    1     25.9     57.0   diag  
    3      0.109D+00      0.358D-03     -1083.37565532   2757.409349    3.67604    0.06076   -0.00821    2     25.5     82.5   diag  
    4      0.671D-01      0.107D-03     -1083.37684290   2757.036073    3.72276    0.05521   -0.00800    3     24.8    107.3   diag  
    5      0.512D-02      0.353D-04     -1083.37696777   2756.968829    3.74622    0.05467   -0.00801    4     24.4    131.8   diag  
    6      0.302D-02      0.137D-04     -1083.37698173   2756.946674    3.75477    0.05046   -0.00778    5     23.9    155.7   diag  
    7      0.960D-03      0.490D-05     -1083.37698448   2756.951234    3.75805    0.05010   -0.00776    6     23.5    179.2   diag  
    8      0.218D-03      0.203D-05     -1083.37698493   2756.952727    3.75893    0.04966   -0.00773    7     23.0    202.2   orth  
    9      0.103D-03      0.112D-05     -1083.37698514   2756.952673    3.75947    0.04975   -0.00774    8     22.7    224.9   diag  
   10      0.499D-04      0.535D-06     -1083.37698520   2756.952782    3.75994    0.04980   -0.00774    8     22.3    247.2   diag  
   11      0.239D-04      0.248D-06     -1083.37698521   2756.952512    3.76034    0.04981   -0.00774    8     21.8    268.9   diag  
   12      0.981D-05      0.118D-06     -1083.37698521   2756.952595    3.76048    0.04982   -0.00774    0     21.1    290.0   orth  

 Final occupancy:  61

 !RHF STATE 1.1 Energy              -1083.376985213365
 Nuclear energy                       972.19554775
 One-electron energy                -3434.04883055
 Two-electron energy                 1378.47629759
 Virial quotient                       -1.00136687
 !RHF STATE 1.1 Dipole moment           3.76047674     0.04982306    -0.00774444
 Dipole moment /Debye                   9.55755247     0.12662928    -0.01968312

 ELECTRON ORBITALS
 =================

 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       11.05       500      610      700      900      950      970     1001      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        9.25       500      610      700     1000     2100     1001     2101   
                                          VAR    BASINP    GEOM     BASIS     RHF     BASIS     RHF  

              3       4        1.64       500      610      700     1001   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL        HF       INT        HF       INT      FILE
 CPU TIMES  *       401.12    290.31      0.67    109.63      0.33      0.00
 REAL TIME  *       415.23 SEC
 DISK USED  *       713.08 MB      
 GA USED    *         2.62 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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

                    Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997


 States requested for EOM calculation: 2.1

 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 2.44D-06

 Number of core orbitals:          19 (  19 )
 Number of closed-shell orbitals:  42 (  42 )
 Number of external orbitals:     405 ( 405 )

 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:              42
 Number of N-2 electron functions:             903
 Number of singly external CSFs:             17010
 Number of doubly external CSFs:         144678555
 Total number of CSFs:                   144695566

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:              14.97 MB
 Length of 3-ext integral record:             0.00 MB

 Integral thresholds in DTRAF:             1.0D-11 (AO)    1.0D-11 (SO)    1.0D-12 (PROD)

 Paging enabled
 Number of operators formed in this pass:           903

 Memory needed by dtraf:                  16.35 MW
 Disk space for bucket sort:             884.31 MW

 D2EXT transformation finished. Total time:     164.90 sec (Integrals:    0.00 sec, Transformation:   116.60 sec, Sort:   48.28 sec)

 Reference energy:                  -1083.37698521

 MP2 singlet pair energy:              -1.42048953
 MP2 triplet pair energy:              -0.95387865
 MP2 correlation energy:               -2.37436818
 MP2 total energy:                  -1085.75135339

 SCS-MP2 correlation energy:           -2.29811193   (PS=  1.200000  PT=  0.333333)
 SCS-MP2 total energy:              -1085.67509714

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.83639603    -2.43681671 -1085.81380192    -0.06244853     0.01154824  0.23D-01  0.19D-01  1  1  1534.76
   2      1.90168957    -2.44258697 -1085.81957218    -0.00577026    -0.06257589  0.55D-03  0.30D-02  2  2  3346.16
   3      1.93229307    -2.44406633 -1085.82105154    -0.00147936    -0.01282299  0.74D-03  0.20D-03  3  3  5045.76
   4      1.94383060    -2.44369173 -1085.82067695     0.00037459    -0.00343690  0.11D-03  0.53D-04  4  4  6742.38
   5      1.95125264    -2.44364702 -1085.82063223     0.00004472    -0.00144304  0.34D-04  0.97D-05  5  5  8469.36
   6      1.95428568    -2.44362576 -1085.82061097     0.00002126    -0.00033112  0.91D-05  0.22D-05  6  6 10179.72
   7      1.95552675    -2.44356735 -1085.82055256     0.00005841    -0.00002395  0.18D-05  0.77D-06  6  1 11899.85
   8      1.95623082    -2.44354886 -1085.82053407     0.00001849    -0.00009354  0.49D-06  0.16D-06  6  2 13607.12
   9      1.95642390    -2.44354852 -1085.82053373     0.00000034     0.00000019  0.21D-06  0.49D-07  6  5 15329.47
  10      1.95647818    -2.44354665 -1085.82053186     0.00000187    -0.00000782  0.70D-07  0.18D-07  6  6 17035.54
  11      1.95647412    -2.44355052 -1085.82053573    -0.00000387     0.00000158  0.20D-07  0.47D-08  6  3 18747.76
  12      1.95648326    -2.44355186 -1085.82053708    -0.00000135     0.00000066  0.98D-08  0.14D-08  6  4 20466.78
  13      1.95647528    -2.44355240 -1085.82053762    -0.00000054     0.00000065  0.24D-08  0.11D-08  6  1 22197.80
  14      1.95647850    -2.44355284 -1085.82053806    -0.00000044     0.00000018  0.88D-09  0.22D-09  6  2 23900.36
  15      1.95647990    -2.44355282 -1085.82053804     0.00000002    -0.00000027  0.26D-09  0.70D-10  6  5 25619.15
  16      1.95648138    -2.44355279 -1085.82053800     0.00000004    -0.00000030  0.44D-10  0.23D-10  6  6 27344.33

 Norm of t1 vector:      0.22853829      S-energy:    -0.00000112      T1 diagnostic:  0.01763211
                                                                       D1 diagnostic:  0.08586778


 RESULTS
 =======

  Reference energy                  -1083.376985213356
  CCSD singlet pair energy             -1.597015475664
  CCSD triplet pair energy             -0.846536190396
  CCSD correlation energy              -2.443552785761

 !CCSD total energy                 -1085.820537999118

 Timing summary (sec):

 STEP                 CPU(USER)    SYS     CPU(TOT)    WALL
 Transformation        219.70     24.65    244.35    446.72
 CCSD iterations     27129.02   1100.87  28229.89  45591.17

 Program statistics:

 Available memory in ccsd:              1599992844
 Min. memory needed in ccsd:             324771176
 Max. memory used in ccsd:               463762637
 Max. memory used in cckext:             395541077 (16 integral passes)

