/home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe, len=65
-d/scratch/12330.olympus, len=24
   -master, len=7
watson-crick-01, len=15
     34885, len=5
         1, len=1
         1, len=1
         0, len=1
         0, len=1

 Primary working directories    : /scratch/12330.olympus
 Secondary working directories  : /scratch/12330.olympus
 Wavefunction directory         : /home/tonner/wfu/
 Main file repository           : /scratch/12330.olympus/
 
 cpu       : Opteron 2405.456 MHz
 FC        : /opt/intel/fce/10.1.008/bin/ifort
 FCVERSION : 10.1
 BLASLIB   : 
 id        : acnz

 Nodes          nprocs
 watson-crick-01    1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
 default implementation of scratch files=df  

 memory,700,m
  
                   !file,2,/home/tonner/Calc/Tartrate/L-Radical_anion/L-TA_RadAn_COO-COO/l_coo-coo.startfromDianion/CC-DZ/hf.f12.wf
  
 geomtyp=xyz
 geometry={
   14
 H          1.22841480      1.01739289     -0.25798034
 C          0.37731337      0.64098279      0.31763376
 O          0.51157550      0.95011670      1.68744031
 H          0.54418954      0.04023319      2.06299628
 C         -0.88750342      1.29398855     -0.25249864
 O         -1.05066356      1.01042538     -1.61751061
 H         -1.74063719      0.95322191      0.34961042
 C         -0.75387356      2.80355662     -0.09491802
 O          0.04951822      3.53750924     -0.62728199
 O         -1.67533950      3.26861805      0.74624214
 C          0.27101391     -0.89367364      0.13327054
 O          0.01673187     -1.29487955     -1.03843879
 O          0.43431101     -1.55896939      1.18381487
 H         -0.69380097      0.07801724     -1.67858992
 }
  
 set charge=-1
  
 basis={default=VDZ-F12}
  
  HF;
 {uccsd(t)-f12,scale_trip=1;}
  

 Variables initialized (631), CPU time= 0.00 sec
 Commands  initialized (426), CPU time= 0.01 sec, 469 directives.
 Default parameters read. Elapsed time= 0.12 sec
 Checking input...
 Passed
1


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

                                    Version 2009.1 linked 7 Oct 2009 04:36:48 


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.28-15-server/watson-crick-01(x86_64) 64 bit mpp version                       DATE:   3-Nov-09         TIME: 15:25:14  
 **********************************************************************************************************************************

 Patch level:      20
 **********************************************************************************************************************************
 SETTING GEOMTYP        =    XYZ
 SETTING CHARGE         =        -1.00000000                                  

 Variable memory set to  700000000 words,  buffer space   230000 words

 SETTING BASIS          =    VDZ-F12


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry H      S cc-pVDZ-F12          selected for orbital group  1
 Library entry H      P cc-pVDZ-F12          selected for orbital group  1
 Library entry C      S cc-pVDZ-F12          selected for orbital group  2
 Library entry C      P cc-pVDZ-F12          selected for orbital group  2
 Library entry C      D cc-pVDZ-F12          selected for orbital group  2
 Library entry O      S cc-pVDZ-F12          selected for orbital group  3
 Library entry O      P cc-pVDZ-F12          selected for orbital group  3
 Library entry O      D cc-pVDZ-F12          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


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  H       1.00    2.321367548    1.922593930   -0.487512190
   2  C       6.00    0.713018935    1.211281928    0.600240816
   3  O       8.00    0.966737591    1.795460356    3.188800049
   4  H       1.00    1.028369194    0.076029710    3.898497979
   5  C       6.00   -1.677138404    2.445283977   -0.477153278
   6  O       8.00   -1.985466385    1.909427244   -3.056652068
   7  H       1.00   -3.289327583    1.801328352    0.660667946
   8  C       6.00   -1.424614566    5.297954206   -0.179369063
   9  O       8.00    0.093575874    6.684923651   -1.185391168
  10  O       8.00   -3.165932832    6.176792943    1.410193272
  11  C       6.00    0.512142068   -1.688798430    0.251844822
  12  O       8.00    0.031618652   -2.446967723   -1.962364917
  13  O       8.00    0.820728865   -2.946025194    2.237085895
  14  H       1.00   -1.311093823    0.147431217   -3.172075236

 Bond lengths in Bohr (Angstrom)

  1- 2  2.067838637   2- 3  2.665760021   2- 5  2.897652705   2-11  2.927831513   3- 4  1.861158605
       (1.094253078)       (1.410659448)       (1.533371771)       (1.549341709)       (0.984882716)

  5- 6  2.652550204   5- 7  2.075685413   5- 8  2.879265733   6-14  1.890166887   8- 9  2.289250299
       (1.403669114)       (1.098405414)       (1.523641805)       (1.000233238)       (1.211419084)

  8-10  2.516198571  11-12  2.389235903  11-13  2.370026807
       (1.331514937)       (1.264329187)       (1.254164171)

 Bond angles

  1- 2- 3  111.18558040   1- 2- 5  107.42696892   1- 2-11  109.35962753   2- 3- 4   99.84453805

  2- 5- 6  111.80357111   2- 5- 7  107.74219689   2- 5- 8  108.12738439   2-11-12  116.00155582

  2-11-13  114.63480367   3- 2- 5  110.25700332   3- 2-11  109.82465673   5- 2-11  108.72273905

  5- 6-14  101.90145519   5- 8- 9  127.80525010   5- 8-10  110.52934599   6- 5- 7  112.34077917

  6- 5- 8  108.11466130   7- 5- 8  108.59028670   9- 8-10  121.66538867  12-11-13  129.35598206

 NUCLEAR CHARGE:                   76
 NUMBER OF PRIMITIVE AOS:         454
 NUMBER OF SYMMETRY AOS:          434
 NUMBER OF CONTRACTIONS:          336   ( 336A   )
 NUMBER OF CORE ORBITALS:          10   (  10A   )
 NUMBER OF VALENCE ORBITALS:       44   (  44A   )


 NUCLEAR REPULSION ENERGY  548.32679444


 Eigenvalues of metric

         1 0.455E-04 0.642E-04 0.110E-03 0.221E-03 0.318E-03 0.436E-03 0.482E-03 0.551E-03


 Contracted 2-electron integrals neglected if value below      1.0D-12
 AO integral compression algorithm  1   Integral accuracy      1.0D-12

     6366.691 MB (compressed) written to integral file ( 44.9%)

     Node minimum: 6366.691 MB, node maximum: 6366.691 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1602714036.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:  51  SEGMENT LENGTH:   31998710      RECORD LENGTH: 524288

 Memory used in sort:      32.56 MW

 SORT1 READ  1771002908. AND WROTE  1403748239. INTEGRALS IN   4040 RECORDS. CPU TIME:    54.82 SEC, REAL TIME:   303.03 SEC
 SORT2 READ  1403748239. AND WROTE  1602714036. INTEGRALS IN  24287 RECORDS. CPU TIME:    53.06 SEC, REAL TIME:   443.71 SEC

 FILE SIZES:   FILE 1:  5762.0 MBYTE,  FILE 4: 16945.0 MBYTE,   TOTAL:  22707.0 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     5763.38       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *       273.22    273.12
 REAL TIME  *       926.62 SEC
 DISK USED  *        29.07 GB      
 GA USED    *         0.01 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      39+   38-    SPACE SYMMETRY=1    SPIN SYMMETRY=Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.54E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:   54

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -602.81709683   1560.284069   1.562295  -4.531892  -0.324544    0
    2      0.000D+00      0.491D-02      -603.02589451   1560.045829   0.433025  -2.102451   0.197096    1
    3      0.770D-02      0.295D-02      -603.11229470   1559.750914   0.732504  -2.446678  -0.073045    2
    4      0.276D-02      0.466D-03      -603.13032042   1559.905578   0.343380  -1.707160   0.127067    3
    5      0.124D-02      0.521D-03      -603.14179612   1559.955600   0.222358  -1.389520   0.160187    4
    6      0.629D-03      0.450D-03      -603.16038718   1560.214637  -0.024106  -0.915540   0.289567    5
    7      0.930D-03      0.548D-03      -603.14893084   1560.093914   0.034458  -1.024253   0.258924    6
    8      0.557D-03      0.623D-03      -603.15923565   1560.191188  -0.036906  -0.889907   0.297612    7
    9      0.500D-03      0.603D-03      -603.13012138   1559.968005   0.085741  -1.152819   0.247668    8
   10      0.141D-02      0.829D-03      -603.13006837   1559.960999   0.089990  -1.157876   0.244060    9
   11      0.146D-04      0.821D-03      -603.12542362   1559.901420   0.154478  -1.227562   0.191713    9
   12      0.515D-03      0.775D-03      -603.11595014   1559.875000   0.169869  -1.276645   0.193464    9
   13      0.650D-03      0.910D-03      -603.11601082   1559.868943   0.177525  -1.283363   0.186832    9
   14      0.414D-04      0.898D-03      -603.11628827   1559.863337   0.186810  -1.271770   0.171798    9
   15      0.178D-03      0.876D-03      -603.12584021   1559.831213   0.271539  -1.219317   0.063604    9
   16      0.707D-03      0.543D-03      -603.12617777   1559.876189   0.224601  -1.146947   0.080023    9
   17      0.381D-03      0.623D-03      -603.12954932   1559.929957   0.182993  -1.082427   0.105897    9
   18      0.387D-03      0.629D-03      -603.14041258   1559.930002   0.202806  -0.986939   0.059634    9
   19      0.768D-03      0.326D-03      -603.14335214   1559.973784   0.158455  -0.916405   0.085106    9
   20      0.234D-03      0.341D-03      -603.14151162   1559.958464   0.177335  -0.922344   0.070787    9
   21      0.159D-03      0.334D-03      -603.14010044   1559.959726   0.193541  -0.911238   0.051476    9
   22      0.209D-03      0.315D-03      -603.14159713   1559.984238   0.162454  -0.890134   0.075102    9
   23      0.144D-03      0.332D-03      -603.13900883   1559.972615   0.194562  -0.881968   0.045541    9
   24      0.279D-03      0.328D-03      -603.13585015   1559.887855   0.258232  -0.934937  -0.003970    9
   25      0.378D-03      0.309D-03      -603.13319013   1559.884249   0.334156  -0.911718  -0.068176    9
   26      0.376D-03      0.267D-03      -603.13276061   1559.873954   0.452429  -0.828615  -0.179455    9
   27      0.503D-03      0.102D-03      -603.13273607   1559.890235   0.477956  -0.800985  -0.198329    9
   28      0.204D-03      0.811D-04      -603.13261385   1559.890392   0.507793  -0.777075  -0.218026    9
   29      0.234D-03      0.715D-04      -603.13274587   1559.904401   0.542206  -0.744568  -0.247662    9
   30      0.153D-03      0.197D-04      -603.13282017   1559.907091   0.540347  -0.745193  -0.245079    9
   31      0.619D-04      0.183D-04      -603.13288953   1559.908447   0.541018  -0.743609  -0.244297    9
   32      0.558D-04      0.181D-04      -603.13281012   1559.904263   0.542512  -0.745974  -0.246769    9
   33      0.628D-04      0.169D-04      -603.13268439   1559.902093   0.549539  -0.746550  -0.255348    9
   34      0.116D-03      0.134D-04      -603.13257105   1559.893523   0.553946  -0.750527  -0.262259    9
   35      0.144D-03      0.110D-04      -603.13250641   1559.892267   0.555116  -0.753678  -0.266335    9
   36      0.125D-03      0.973D-05      -603.13247224   1559.890753   0.551128  -0.758148  -0.265527    9
   37      0.117D-03      0.560D-05      -603.13246425   1559.890192   0.546830  -0.760118  -0.263663    9
   38      0.782D-04      0.260D-05      -603.13246422   1559.890075   0.545441  -0.760053  -0.262963    9
   39      0.182D-04      0.738D-06      -603.13246425   1559.889659   0.545280  -0.759870  -0.262914    9
   40      0.408D-05      0.542D-06      -603.13246426   1559.890033   0.545206  -0.759657  -0.262842    0

 Final alpha occupancy:  39
 Final beta  occupancy:  38

 !RHF STATE 1.1 Energy               -603.132464259756
 Nuclear energy                       548.32679444
 One-electron energy                -1931.40427496
 Two-electron energy                  779.94501626
 Virial quotient                       -1.00146609
 !RHF STATE 1.1 Dipole moment           0.54520626    -0.75965674    -0.26284228
 Dipole moment /Debye                   1.38568533    -1.93072839    -0.66803469

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -20.507614   -20.451198   -20.438554   -20.428132   -20.374327   -20.372583   -11.286427   -11.214666   -11.214398   -11.169082

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
     -1.348640    -1.273742    -1.246094    -1.224800    -1.196468    -1.150469    -0.910543    -0.784466    -0.655740    -0.631555

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
     -0.602583    -0.562737    -0.550897    -0.537181    -0.516288    -0.499922    -0.483212    -0.471414    -0.433832    -0.422146

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
     -0.414126    -0.358629    -0.351053    -0.331159    -0.309616    -0.292016    -0.277041    -0.273391    -0.380943     0.157110

        41.1
      0.164868


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     5763.38       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

              2       3        3.70       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *      3011.70   2738.48    273.12
 REAL TIME  *      3958.84 SEC
 DISK USED  *        29.07 GB      
 GA USED    *         0.01 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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

                           UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008

                           Density fitting integral evaluation by F. R. Manby, 2003,2007

 Basis set CC-PVDZ/JKFIT generated.      Number of basis functions:   792 
 Basis set AUG-CC-PVDZ/JKFIT generated.  Number of basis functions:   988 
 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions:   812 

 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.54D-06

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


 Number of core orbitals:          10 (  10 )
 Number of closed-shell orbitals:  28 (  28 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:     297 ( 297 )
 ::: For full I/O caching in triples, increase memory by640516280 words to1340.8 Mword

 Number of N-1 electron functions:              57
 Number of N-2 electron functions:            1596
 Number of singly external CSFs:             16986
 Number of doubly external CSFs:         107045176
 Total number of CSFs:                   107062162

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Integral transformation finished. Total CPU:1438.25 sec, npass=  1  Memory used: 651.32 MW
 
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6
 Geminal optimization for beta= 1.0000
 Weight function:   m=0, omega= 1.4646

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.00D-16, Step= 4.26D-06, Delta= 1.28D-09
 
 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224
 
 
 WFN_F12=FIX,EG    DECOUPLE_EXPL=F   HYBRID=0    SEMIINT_F12=T   CORE_SINGLES=F
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     336
 RI(R)-basis AUG-CC-PVDZ/JKFIT loaded. Number of functions:     988
 DF-basis CC-PVDZ/JKFIT        loaded. Number of functions:     792

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for one-electron matrices             597.54 sec
 
 Construction of ABS:
 Pseudo-inverse stability          3.13E-08
 Smallest eigenvalue of S          4.63E-07  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               8.15E-09  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     4.63E-07  (threshold= 4.63E-07, 0 functions deleted, 988 kept)
 
 Construction of CABS:
 Pseudo-inverse stability          3.09E-07
 Smallest eigenvalue of S          1.26E-08  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               1.26E-08  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     1.26E-08  (threshold= 1.26E-08, 0 functions deleted, 988 kept)
 
 CPU time for basis constructions                19.34 sec
 Fock operators(MO) rebuilt from dump record.
 CPU time for fock operators                     19.78 sec
 
                                      TOTAL          ALPHA          BETA    
  Singles Contributions MO        -0.006634256   -0.003208065   -0.003426192
  Singles Contributions CABS      -0.051068930   -0.026307786   -0.024761144
  Pure DF-RHF relaxation          -0.050906844
 
 CPU time for singles                            68.24 sec
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     336
 RI(R)-basis AUG-CC-PVDZ/JKFIT loaded. Number of functions:     988
 DF-basis AUG-CC-PVDZ/MP2FIT   loaded. Number of functions:     812

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for transformed integrals           13566.21 sec
 Multipassing in F12-Matrix calculation: NPASS =  2    NLHS =   421
 CPU time for F12 matrices                      569.39 sec

 Diagonal F12 ansatz with fixed amplitudes:   TS= 0.5000  TT= 0.2500  TN= 0.3750
 
 ITER.     SQ.NORM      CORR.ENERGY   TOTAL ENERGY  ENERGY CHANGE      VAR         CPU   MICRO    DIIS
   1      1.56689232    -2.35078725  -605.53415835    -2.4017E+00   5.62E-01     15.81  1  1  1   0  0
   2      1.56687387    -2.34919589  -605.53256699     1.5914E-03   1.96E-04    157.74  0  0  0   1  1
   3      1.56739314    -2.34960808  -605.53297919    -4.1220E-04   1.28E-06    302.99  0  0  0   2  2
   4      1.56741051    -2.34960990  -605.53298101    -1.8200E-06   4.37E-09    451.28  0  0  0   3  3
   5      1.56741170    -2.34960991  -605.53298102    -6.4013E-09   2.06E-11    602.88  0  0  0   4  4
 
 --- Continuing with F12/conv. amplitude coupling turned on.
 
   6      1.57013115    -2.35999475  -605.54336586    -1.0385E-02   3.91E-04    756.68  1  1  1   1  1
   7      1.57012780    -2.35999525  -605.54336635    -4.9560E-07   9.30E-09    913.27  1  1  1   2  2
 
 CPU time for iterative RMP2-F12                913.27 sec
 
 
 DF-RMP2-F12 doubles corrections:
 --------------------------------
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2-F12/3C(FIX)                -0.417290881   -0.362386049   -0.028615388   -0.026289443
  RMP2-F12/3*C(FIX)               -0.406905541   -0.355376766   -0.026874316   -0.024654459
  RMP2-F12/3*C(DX)                -0.409483545   -0.357886470   -0.026910363   -0.024686712
  RMP2-F12/3*C(FIX,DX)            -0.434670290   -0.384034276   -0.026432169   -0.024203846
 
 DF-RMP2-F12 doubles energies:
 -----------------------------
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2                            -1.936070114   -1.399574869   -0.262624930   -0.273870315
  RMP2-F12/3C(FIX)                -2.353360994   -1.761960918   -0.291240318   -0.300159758
  RMP2-F12/3*C(FIX)               -2.342975655   -1.754951635   -0.289499246   -0.298524774
  RMP2-F12/3*C(DX)                -2.345553659   -1.757461339   -0.289535293   -0.298557027
  RMP2-F12/3*C(FIX,DX)            -2.370740403   -1.783609144   -0.289057098   -0.298074161
 
 
  Reference energy                   -603.132464259764
  CABS relaxation correction to RHF    -0.050906844294
  New reference energy               -603.183371104057
 
  RMP2-F12 singles (MO) energy         -0.006634256237
  RMP2-F12 pair energy                 -2.353360994233
  RMP2-F12 correlation energy          -2.359995250470
 
  RMP2-F12/3C(FIX) energy            -605.543366354527

 Starting RMP2 calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.56024365    -1.93564393  -605.06810819    -1.93564393    -0.00642720  0.48D-04  0.27D-02  1  1 17398.74
   2      1.56696310    -1.94257565  -605.07503991    -0.00693172    -0.00002450  0.13D-05  0.16D-04  2  2 17546.28
   3      1.56735131    -1.94275700  -605.07522126    -0.00018136    -0.00000020  0.85D-07  0.10D-06  3  3 17696.98
   4      1.56736055    -1.94275600  -605.07522026     0.00000101    -0.00000001  0.84D-08  0.34D-09  4  4 17851.00

 Norm of t1 vector:      0.07202276      S-energy:    -0.00663407      T1 diagnostic:  0.00049292
 Norm of t2 vector:      0.74978215      P-energy:    -1.93612193
                                         Alpha-Beta:  -1.40074190
                                         Alpha-Alpha: -0.26204669
                                         Beta-Beta:   -0.27333333

 Spin contamination <S**2-Sz**2-Sz>     0.00118311
  Reference energy                   -603.183371104055
  RHF-RMP2 correlation energy          -1.942755998318
 !RHF-RMP2 energy                    -605.126127102373

 Starting UCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.49637525    -1.82345408  -604.95591834    -1.82345408    -0.05988078  0.17D-01  0.94D-02  0  0 45902.45
   2      1.54199964    -1.87476427  -605.00722853    -0.05131018    -0.00620851  0.72D-03  0.21D-02  1  1 73947.83
   3      1.55649641    -1.87571445  -605.00817871    -0.00095019    -0.00158275  0.13D-02  0.21D-03  2  2102083.76
   4      1.57532373    -1.88313991  -605.01560417    -0.00742545    -0.00043099  0.44D-03  0.65D-04  3  3130225.42
   5      1.58808203    -1.88497120  -605.01743546    -0.00183129    -0.00031366  0.49D-03  0.25D-04  4  4158365.81
   6      1.59418276    -1.88523869  -605.01770295    -0.00026749    -0.00028770  0.45D-03  0.23D-04  5  5186509.09
   7      1.59785579    -1.88538047  -605.01784473    -0.00014178    -0.00028927  0.45D-03  0.22D-04  6  6214666.49
   8      1.58481035    -1.88494046  -605.01740472     0.00044002    -0.00027501  0.42D-03  0.23D-04  6  1242824.86
   9      1.57814986    -1.88482133  -605.01728559     0.00011912    -0.00021694  0.34D-03  0.19D-04  6  2270978.98
  10      1.58425907    -1.88410627  -605.01657053     0.00071506    -0.00019236  0.29D-03  0.22D-04  6  3299136.12
  11      1.63455990    -1.88409700  -605.01656126     0.00000927    -0.00010866  0.14D-03  0.16D-04  6  4327286.88
  12      1.65481821    -1.88294653  -605.01541079     0.00115047    -0.00006228  0.84D-04  0.11D-04  6  2355453.15
  13      1.69419416    -1.88396232  -605.01642658    -0.00101579    -0.00004576  0.65D-04  0.62D-05  6  4383610.09
  14      1.70808642    -1.88331101  -605.01577527     0.00065131    -0.00001748  0.21D-04  0.31D-05  6  3411799.20
  15      1.71430464    -1.88349670  -605.01596096    -0.00018569    -0.00001349  0.17D-04  0.20D-05  6  4440113.61
  16      1.71882340    -1.88372135  -605.01618561    -0.00022465    -0.00000635  0.68D-05  0.15D-05  6  2468329.56
  17      1.73158058    -1.88396874  -605.01643300    -0.00024740    -0.00000256  0.22D-05  0.74D-06  6  3496377.33
  18      1.74019683    -1.88399259  -605.01645685    -0.00002384    -0.00000104  0.11D-05  0.21D-06  6  5524423.41
  19      1.73899679    -1.88390010  -605.01636436     0.00009249    -0.00000095  0.86D-06  0.27D-06  6  3552469.33
  20      1.73754064    -1.88380873  -605.01627299     0.00009137    -0.00000047  0.54D-06  0.93D-07  6  6580545.78
  21      1.73737358    -1.88383949  -605.01630375    -0.00003077    -0.00000025  0.29D-06  0.38D-07  6  1608707.43
  22      1.73638933    -1.88384153  -605.01630579    -0.00000203    -0.00000018  0.23D-06  0.22D-07  6  6636863.19
  23      1.73599111    -1.88384992  -605.01631418    -0.00000839    -0.00000015  0.19D-06  0.19D-07  6  2665037.01
  24      1.73551764    -1.88385113  -605.01631539    -0.00000121    -0.00000013  0.18D-06  0.16D-07  6  4693206.56
  25      1.73537099    -1.88385221  -605.01631647    -0.00000107    -0.00000013  0.18D-06  0.15D-07  6  3721377.39
  26      1.73533025    -1.88385194  -605.01631620     0.00000027    -0.00000013  0.18D-06  0.14D-07  6  5749542.95
  27      1.73536932    -1.88385184  -605.01631610     0.00000010    -0.00000013  0.18D-06  0.14D-07  6  1777702.81
  28      1.73562968    -1.88385105  -605.01631531     0.00000079    -0.00000013  0.17D-06  0.14D-07  6  6805865.34
  29      1.73584051    -1.88385085  -605.01631511     0.00000021    -0.00000012  0.17D-06  0.14D-07  6  4834090.09
  30      1.73679467    -1.88385020  -605.01631446     0.00000064    -0.00000012  0.16D-06  0.14D-07  6  5862387.38
  31      1.73728294    -1.88384934  -605.01631360     0.00000087    -0.00000012  0.16D-06  0.13D-07  6  2890701.48
  32      1.73729146    -1.88384928  -605.01631354     0.00000005    -0.00000012  0.16D-06  0.13D-07  6  1918997.74
  33      1.73689688    -1.88385200  -605.01631626    -0.00000272    -0.00000011  0.15D-06  0.13D-07  6  3947297.21
  34      1.73685006    -1.88385347  -605.01631773    -0.00000147    -0.00000010  0.13D-06  0.14D-07  6  5975600.85
  35      1.73660516    -1.88385496  -605.01631922    -0.00000148    -0.00000009  0.11D-06  0.13D-07  6  2*********
  36      1.73659174    -1.88385709  -605.01632135    -0.00000214    -0.00000006  0.77D-07  0.85D-08  6  5*********
  37      1.73662777    -1.88385632  -605.01632058     0.00000077    -0.00000004  0.52D-07  0.71D-08  6  2*********
  38      1.73689937    -1.88385476  -605.01631902     0.00000156    -0.00000003  0.37D-07  0.57D-08  6  5*********
  39      1.73685687    -1.88385388  -605.01631814     0.00000088    -0.00000002  0.25D-07  0.52D-08  6  2*********

 Norm of t1 vector:      0.43705456      S-energy:    -0.00554991      T1 diagnostic:  0.04047386
                                                                       D1 diagnostic:  0.26527590
 Norm of t2 vector:      0.73880997      P-energy:    -1.87830397
                                         Alpha-Beta:  -1.41384661
                                         Alpha-Alpha: -0.22857250
                                         Beta-Beta:   -0.23588486

 Singles amplitudes (print threshold =  0.500E-01):

         I         SYM. A    A   T(IA) [Alpha-Alpha]

        23         1        14     -0.07086755
 
         I         SYM. A    A   T(IA) [Beta-Beta]

        16         1        14     -0.05463565
        23         1        14     -0.06408211
        24         1         1      0.28258312
        25         1         1      0.22784120
        27         1         1     -0.06623271

 ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
 ir12=                   257
 ir12=                   257

 ?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION.

 Spin contamination <S**2-Sz**2-Sz>     0.00383679
 

 RESULTS
 =======

  Reference energy                   -603.132464259761
  CABS relaxation correction to RHF    -0.050906844294
  New reference energy               -603.183371104055
 
  F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
 
  UCCSD-F12a singles energy            -0.005549913164
  UCCSD-F12a pair energy               -2.283984274616
  UCCSD-F12a correlation energy        -2.289534187780
 
 !RHF-UCCSD-F12a energy              -605.472905291835
 
  F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
 
  UCCSD-F12b singles energy            -0.005549913164
  UCCSD-F12b pair energy               -1.994765144633
  UCCSD-F12b correlation energy        -2.000315057797
 
 !RHF-UCCSD-F12b energy              -605.183686161852

 Program statistics:

 Available memory in ccsd:               699992882
 Min. memory needed in ccsd:             294225751
 Max. memory used in ccsd:               433166099
 Max. memory used in cckext:             271429390 (41 integral passes)
 Max. memory used in cckint:             651323414 ( 1 integral passes)

 
 ? Error
 ? No convergence. This error exit can be avoided using the NOCHECK option
 ? The problem occurs in ccsd

 GLOBAL ERROR fehler on processor   0                                         
0:0:fehler:: 1
(rank:0 hostname:watson-crick-01 pid:27767):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
  0: ARMCI aborting 0 (0).
tmp = /home/tonner/pdir//home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe.p
 Creating: host=watson-crick-01, user=tonner,
           file=/home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe, port=34885


