"UCCSD(T)-F12, SPIN = 2" - Views: 140 · Hits: 140 - Type: Public


 Primary working directories    : /scratch2/scratchdirs/gaidai
 Secondary working directories  : /scratch2/scratchdirs/gaidai
 Wavefunction directory         : /scratch2/scratchdirs/gaidai/9461431/wfu/
 Main file repository           : /scratch2/scratchdirs/gaidai/

 SHA1      : c94f9d6f3d5a58bc096d3ee9acba4edfc6e7f2b8
 NAME      : 2015.1.22
 ARCHNAME  : none/x86_64
 FC        : /global/u2/s/swowner/spack/lib/spack/env/cray/ftn
 BLASLIB   : -L/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64 -Wl,-_start-group -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -Wl,-_end-group -liomp5
 id        : lbl

 Nodes     nprocs
 nid00125     7
 Number of processes for MPI-2 version of Molpro:   nprocs(total)=    8   nprocs(compute)=    7   nprocs(helper)=    1

 Using custom tuning parameter for ncache    :   12288
 Using custom tuning parameter for mflopdgm  :   19508
 Using custom tuning parameter for mflopdgv  :    8949
 Using custom tuning parameter for mflopmxm  :   11277
 Using custom tuning parameter for mflopmxv  :    4883
 Using custom tuning parameter for mindgm    :       6
 Using custom tuning parameter for mindgc    :       4
 Using DEFAULT tuning parameter for mindgf   :    5000
 Using custom tuning parameter for mindgl    :       4
 Using custom tuning parameter for mindgr    :       1
 Using custom tuning parameter for mindgv    :      20
 Using DEFAULT tuning parameter for mincuda  :     500
 Using custom tuning parameter for mxmblk    :      64
 Using custom tuning parameter for mxmbln    :      64
 Using custom tuning parameter for nroll     :       2
 Using custom tuning parameter for ngpus     :       0
 Using customized tuning parameters: mindgm=6; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=sf  

 ***,S2 potential
 memory, 512, M
 symmetry, nosym
 geometry = {
 S1
 S2, S1, bond
 }
 bond = 3.60529338 BOHR
 basis = cc-pVTZ-F12
 set, spin = 2
 
 hf
 uccsd(t)-f12a, scale_trip = 1
 nbo, keep_wbi = 1
 
 put, molden, out.molden

 Fortran compiler diagnostic
 ***************************

 integer size                  8
 double precision size         8
 logical size                  8

 diagnostic completed successfully

 Variables initialized (889), CPU time= 0.01 sec
 Commands  initialized (702), CPU time= 0.01 sec, 572 directives.
 Default parameters read. Elapsed time= 0.18 sec

 Using DEFAULT tuning parameter for mpplat   :       3
 Using DEFAULT tuning parameter for mppspeed :    1600
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                       Copyright, TTI GmbH Stuttgart, 2015
                                    Version 2015.1 linked Jul 29 2017 23:12:38


 **********************************************************************************************************************************
 LABEL *   S2 potential                                                                  
  64 bit mpp version                                                                     DATE: 08-Jun-18          TIME: 14:33:01  
 **********************************************************************************************************************************

 SHA1:             c94f9d6f3d5a58bc096d3ee9acba4edfc6e7f2b8
 **********************************************************************************************************************************

 Variable memory set to  512000000 words,  buffer space   230000 words

 ZSYMEL=NOSYM
 
 SETTING BOND           =         3.60529338  BOHR                            
 SETTING BASIS          =    CC-PVTZ-F12
 SETTING SPIN           =         2.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry S      S cc-pVTZ-F12          selected for orbital group  1
 Library entry S      P cc-pVTZ-F12          selected for orbital group  1
 Library entry S      D cc-pVTZ-F12          selected for orbital group  1
 Library entry S      F cc-pVTZ-F12          selected for orbital group  1


 PROGRAM * 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
 Rotational constants:       8.6616410      8.6616410      0.0000000 GHz  (calculated with average atomic masses)

 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  S1     16.00    0.000000000    0.000000000   -1.802646690
   2  S2     16.00    0.000000000    0.000000000    1.802646690

 Bond lengths in Bohr (Angstrom)

 1-2  3.605293380
     ( 1.907839095)

 NUCLEAR CHARGE:                   32
 NUMBER OF PRIMITIVE AOS:         200
 NUMBER OF SYMMETRY AOS:          180
 NUMBER OF CONTRACTIONS:          124   ( 124A   )
 NUMBER OF CORE ORBITALS:          10   (  10A   )
 NUMBER OF VALENCE ORBITALS:        8   (   8A   )


 NUCLEAR REPULSION ENERGY   71.00670404

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 3 1   2 3 1 2 3 1 2 3 1 2   3 1 2 3 1 2 3 1 1 4   2 5 3 1 4 2 5 3 1 4
                                        2 5 3 1 4 2 5 3 2 3   1 6 4 7 5 2 3 1 6 4   7 5 1 1 1 1 1 1 1 2   3 1 2 3 1 2 3 1 2 3
                                        1 2 3 1 2 3 1 2 3 1   1 4 2 5 3 1 4 2 5 3   1 4 2 5 3 1 4 2 5 3   2 3 1 6 4 7 5 2 3 1
                                        6 4 7 5

 Eigenvalues of metric

         1 0.132E-03 0.158E-03 0.173E-03 0.173E-03 0.185E-03 0.185E-03 0.200E-03 0.251E-03


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

     45.613 MB (compressed) written to integral file ( 13.9%)

     Node minimum: 6.029 MB, node maximum: 7.602 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    4292946.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:    4292946      RECORD LENGTH: 524288

 Memory used in sort:       4.85 MW

 SORT1 READ    41434827. AND WROTE      849118. INTEGRALS IN      3 RECORDS. CPU TIME:     0.29 SEC, REAL TIME:     0.33 SEC
 SORT2 READ     5875397. AND WROTE    30035125. INTEGRALS IN    161 RECORDS. CPU TIME:     0.09 SEC, REAL TIME:     0.17 SEC

 Node minimum:     4287411.  Node maximum:     4294054. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       19.67       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   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         1.27      1.15
 REAL TIME  *         2.66 SEC
 DISK USED  *       117.71 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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


 NUMBER OF ELECTRONS:      17+   15-    SPACE SYMMETRY=1    SPIN SYMMETRY: Triplet 
 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:                 -0.60 (CLOSED) -0.30 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:   18

 Molecular orbital dump at record        2100.2

 Initial alpha occupancy:  17
 Initial beta  occupancy:  15
 Wave function symmetry:    1

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   ORB.
    1      0.000D+00      0.000D+00      -795.07942532    745.810069   -0.00000    0.00000   -0.00000    0    start
    2      0.000D+00      0.205D-02      -795.08960052    748.122917   -0.00000    0.00000   -0.00000    1    diag,B
    3      0.207D-02      0.692D-03      -795.09070784    748.339413   -0.00000    0.00000   -0.00000    2    diag,B
    4      0.757D-03      0.291D-03      -795.09111472    748.476604   -0.00000    0.00000    0.00000    3    diag,B
    5      0.449D-03      0.113D-03      -795.09119358    748.483758   -0.00000    0.00000   -0.00000    4    diag,B
    6      0.230D-03      0.412D-04      -795.09120531    748.478478   -0.00000    0.00000    0.00000    5    diag,B
    7      0.102D-03      0.127D-04      -795.09120640    748.474850   -0.00000    0.00000    0.00000    6    fixocc
    8      0.345D-04      0.405D-05      -795.09120650    748.474017   -0.00000    0.00000   -0.00000    7    diag,B
    9      0.116D-04      0.140D-05      -795.09120652    748.473727   -0.00000    0.00000    0.00000    8    diag,B
   10      0.574D-05      0.359D-06      -795.09120652    748.473723   -0.00000    0.00000   -0.00000    0    orth

 Final alpha occupancy:  17
 Final beta  occupancy:  15

 !RHF STATE 1.1 Energy               -795.091206516558
 Nuclear energy                        71.00670404
 One-electron energy                -1240.33477213
 Two-electron energy                  374.23686158
 Virial quotient                       -1.00015259
 !RHF STATE 1.1 Dipole moment          -0.00000000     0.00000000    -0.00000000
 Dipole moment /Debye                  -0.00000000     0.00000000    -0.00000000

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -92.016925   -92.016921    -9.015833    -9.015443    -6.696059    -6.695102    -6.694786    -6.694786    -6.694711    -6.694711

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1
     -1.074670    -0.798957    -0.515098    -0.468986    -0.468986    -0.368550    -0.368550     0.047774     0.074184

 HOMO     17.1    -0.368550 =     -10.0288eV
 LUMO     18.1     0.047774 =       1.3000eV
 LUMO-HOMO         0.416324 =      11.3288eV


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       19.67       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        3.20       700     1000      520     2100   
                                         GEOM     BASIS   MCVARS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *         1.81      0.54      1.15
 REAL TIME  *         3.40 SEC
 DISK USED  *       293.02 MB      
 SF USED    *         0.06 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


 PROGRAM * 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, G. Knizia, 2010

 Basis set AUG-CC-PVTZ/JKFIT generated.  Number of basis functions:   292 
 Basis set CC-PVTZ-F12/OPTRI generated.  Number of basis functions:   150 
 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions:   294 

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

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


 Number of core orbitals:          10 (  10 )
 Number of closed-shell orbitals:   5 (   5 )
 Number of active  orbitals:        2 (   2 )
 Number of external orbitals:     107 ( 107 )

 Memory could be reduced to 19.75 Mwords without degradation in triples

 Number of N-1 electron functions:              12
 Number of N-2 electron functions:              66
 Number of singly external CSFs:              1308
 Number of doubly external CSFs:            598301
 Total number of CSFs:                      599609

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

 Integral transformation finished. Total CPU:   1.05 sec, npass=  1  Memory used:   8.74 MW
 
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6

 Optimizing Gaussian exponents for each gem_beta

 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= 8.25D-16, Step= 4.32D-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    NOX=F   SEMIINT_F12=T   CORE_SINGLES=F
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     124
 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions:     150
 DF-basis AUG-CC-PVTZ/JKFIT    loaded. Number of functions:     292

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRAOF12=   1.00D-08

 CPU time for one-electron matrices               0.46 sec
 
 Construction of ABS:
 Pseudo-inverse stability          1.75E-13
 Smallest eigenvalue of S          4.48E-03  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               1.02E-03  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     4.48E-03  (threshold= 4.48E-03, 0 functions deleted, 150 kept)
 
 Construction of CABS:
 Pseudo-inverse stability          1.77E-10
 Smallest eigenvalue of S          1.22E-06  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               1.22E-06  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     1.22E-06  (threshold= 1.22E-06, 0 functions deleted, 150 kept)
 
 CPU time for basis constructions                 0.01 sec
 Fock operators(MO) rebuilt from dump record.
 CPU time for fock operators                      0.03 sec
 
                                      TOTAL          ALPHA          BETA    
  Singles Contributions MO        -0.008082788   -0.003929518   -0.004153270
  Singles Contributions CABS      -0.000761648   -0.000410545   -0.000351102
  Pure DF-RHF relaxation          -0.000728411
 
 CPU time for singles                             0.06 sec
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     124
 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions:     150
 DF-basis AUG-CC-PVTZ/MP2FIT   loaded. Number of functions:     294

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRAOF12=   1.00D-08

 CPU time for transformed integrals               0.74 sec
 CPU time for F12 matrices                        0.21 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      1.17327270    -0.39652718  -795.48846211    -3.9726E-01   1.65E-01      0.02  1  1  1   0  0
   2      1.16908269    -0.39282837  -795.48476329     3.6988E-03   1.81E-04      0.07  0  0  0   1  1
   3      1.16950368    -0.39310157  -795.48503650    -2.7321E-04   6.59E-07      0.14  0  0  0   2  2
   4      1.16950525    -0.39310232  -795.48503725    -7.5169E-07   2.60E-09      0.20  0  0  0   3  3
 
 - - Continuing with F12/conv. amplitude coupling turned on.
 
   5      1.16921234    -0.39264894  -795.48458386     4.5264E-04   7.48E-05      0.25  1  1  1   1  1
   6      1.16920929    -0.39264877  -795.48458370     1.6724E-07   1.96E-09      0.31  1  1  1   2  2
 
 CPU time for iterative RMP2-F12                  0.31 sec
 
 
 DF-RMP2-F12 doubles corrections:
 - - - - - - - - - - - - - - - - 
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2-F12/3C(FIX)                -0.041623532   -0.038617580   -0.002009858   -0.000996093
  RMP2-F12/3*C(FIX)               -0.042077087   -0.039077301   -0.002025027   -0.000974759
  RMP2-F12/3*C(DX)                -0.042389438   -0.039297029   -0.002087232   -0.001005178
  RMP2-F12/3*C(FIX,DX)            -0.039382889   -0.036808761   -0.001737644   -0.000836484
 
 DF-RMP2-F12 doubles energies:
 - - - - - - - - - - - - - - -
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2                            -0.342942450   -0.251627271   -0.048367695   -0.042947484
  RMP2-F12/3C(FIX)                -0.384565982   -0.290244851   -0.050377553   -0.043943577
  RMP2-F12/3*C(FIX)               -0.385019537   -0.290704572   -0.050392722   -0.043922243
  RMP2-F12/3*C(DX)                -0.385331888   -0.290924300   -0.050454926   -0.043952662
  RMP2-F12/3*C(FIX,DX)            -0.382325339   -0.288436032   -0.050105338   -0.043783968
 
 
  Reference energy                   -795.091206516557
  CABS relaxation correction to RHF    -0.000728410636
  New reference energy               -795.091934927193
 
  RMP2-F12 singles (MO) energy         -0.008082787971
  RMP2-F12 pair energy                 -0.384565981643
  RMP2-F12 correlation energy          -0.392648769614
 
 !RMP2-F12/3C(FIX) energy            -795.484583696807

 Starting RMP2 calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.16635985    -0.34887897  -795.44008549    -0.34887897    -0.00187345  0.71D-04  0.11D-02  1  1     3.09
   2      1.16935068    -0.35096274  -795.44216926    -0.00208377    -0.00000769  0.14D-06  0.54D-05  2  2     3.16
   3      1.16948804    -0.35100891  -795.44221543    -0.00004617    -0.00000005  0.13D-08  0.37D-07  3  3     3.22
   4      1.16948893    -0.35100802  -795.44221454     0.00000089    -0.00000000  0.42D-11  0.19D-09  4  4     3.27

 Norm of t1 vector:      0.08937213      S-energy:    -0.00808279      T1 diagnostic:  0.00062947
 Norm of t2 vector:      0.40187256      P-energy:    -0.34292524
                                         Alpha-Beta:  -0.25180027
                                         Alpha-Alpha: -0.04826252
                                         Beta-Beta:   -0.04286244

 Spin contamination <S**2-Sz**2-Sz>     0.00584467
  Reference energy                   -795.091934927195
  RHF-RMP2 correlation energy          -0.351008023289
 !RHF-RMP2 energy                    -795.442942950484

 Starting UCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.16175245    -0.34648247  -795.43768899    -0.34648247    -0.01047654  0.13D-02  0.31D-02  1  1     3.98
   2      1.17410395    -0.35614007  -795.44734659    -0.00965760    -0.00070495  0.58D-04  0.30D-03  2  2     4.64
   3      1.17712258    -0.35763685  -795.44884337    -0.00149679    -0.00004983  0.85D-05  0.19D-04  3  3     5.31
   4      1.17822619    -0.35818397  -795.44939049    -0.00054712    -0.00000368  0.42D-06  0.17D-05  4  4     5.98
   5      1.17839457    -0.35819272  -795.44939924    -0.00000875    -0.00000028  0.56D-07  0.13D-06  5  5     6.66
   6      1.17843183    -0.35819641  -795.44940292    -0.00000368    -0.00000003  0.30D-08  0.15D-07  6  6     7.34
   7      1.17843996    -0.35819854  -795.44940506    -0.00000213    -0.00000000  0.33D-09  0.15D-08  6  1     8.04
   8      1.17844091    -0.35819817  -795.44940469     0.00000037    -0.00000000  0.24D-10  0.17D-09  6  2     8.72

 Norm of t1 vector:      0.09451724      S-energy:    -0.00770480      T1 diagnostic:  0.00908136
                                                                       D1 diagnostic:  0.01694127
 Norm of t2 vector:      0.41171277      P-energy:    -0.35049337
                                         Alpha-Beta:  -0.26732367
                                         Alpha-Alpha: -0.04546195
                                         Beta-Beta:   -0.03770775

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

         I         J         SYM. A    SYM. B    A         B      T(IJ, AB) [Beta-Beta]

         5         4         1         1         1         2     -0.08565453
         5         4         1         1         2         1      0.08565453

 Spin contamination <S**2-Sz**2-Sz>     0.00551919

 Memory could be reduced to 21.47 Mwords without degradation in triples
 

  Ecorr(MP2)                           -0.351008023289
  Ecorr(MP2-F12)                       -0.392631555120
  Scale factor for triples energy       1.118582850159

 RESULTS
 =======

  Reference energy                   -795.091206516558
  CABS relaxation correction to RHF    -0.000728410636
  New reference energy               -795.091934927195
 
  F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode:  7
 
  UCCSD-F12a singles energy            -0.007704797306
  UCCSD-F12a pair energy               -0.391507335329
  UCCSD-F12a correlation energy        -0.399212132635
  Triples (T) contribution (scaled)    -0.024397444121
  Total correlation energy             -0.423609576756
 
  RHF-UCCSD-F12a energy              -795.491147059830
  RHF-UCCSD[T]-F12a energy           -795.515289293136
  RHF-UCCSD-T-F12a energy            -795.515386610036
 !RHF-UCCSD(T)-F12a energy           -795.515544503950

 Program statistics:

 Available memory in ccsd:               511999438
 Min. memory needed in ccsd:               2043551
 Max. memory used in ccsd:                 2721591
 Max. memory used in cckext:               2336582 ( 8 integral passes)
 Max. memory used in cckint:               8744520 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       19.67       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        3.39       700     1000      520     2100     7360   
                                         GEOM     BASIS   MCVARS     RHF    F12ABS    

 PROGRAMS   *        TOTAL      F12A        HF       INT
 CPU TIMES  *        15.83     14.01      0.54      1.15
 REAL TIME  *        23.58 SEC
 DISK USED  *       807.55 MB      
 SF USED    *       654.90 MB      
 GA USED    *         2.47 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


 Program * Natural Orbitals         Author:  R. Mata

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

 Population analysis by basis function type
 
 Unique atom        s        p        d        f        g    Total    Charge
   1  S1      5.85307 10.10080  0.04289  0.00324  0.00000 16.00000  + 0.00000
   2  S2      5.85307 10.10080  0.04289  0.00324  0.00000 16.00000  - 0.00000
 

 NBO Analysis

 CYCLE   CORE    LPAIR     BOND      RYD    ABOND
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.90 )
  1       10        2        3      106        3
        62.5%    12.5%    18.7%     0.2%     6.1%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.80 )
  2       10        2        3      106        3
        61.5%    12.5%    18.7%     0.2%     7.1%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.70 )
  3       10        2        3      106        3
        61.5%    12.5%    18.7%     0.2%     7.1%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.65 )
  4       10        2        3      106        3
        61.5%    12.5%    18.7%     0.2%     7.1%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.60 )
  5       10        2        3      106        3
        61.5%    12.5%    18.7%     0.2%     7.1%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.55 )
  6       10        2        3      106        3
        61.5%    12.5%    18.7%     0.2%     7.1%
  No suitable structure found!
 ? Error
 ? The problem occurs in nbo_transform

 GLOBAL ERROR fehler on processor   0