"UCCSD(T)-F12, spin = 0" - Views: 104 · Hits: 104 - Type: Public


 Primary working directories    : /global/cscratch1/sd/gaidai
 Secondary working directories  : /global/cscratch1/sd/gaidai
 Wavefunction directory         : /global/cscratch1/sd/gaidai/13127139/wfu/
 Main file repository           : /global/cscratch1/sd/gaidai/

 SHA1      : 2873118e99aab1bc19f5b6fc1784693c06d15c95
 NAME      : 2015.1.8
 ARCHNAME  : linux/x86_64
 FC        : /opt/cray/pe/craype/2.5.5/bin/ftn
 BLASLIB   : -Wl,-_start-group /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group
 id        : lbl

 Nodes     nprocs
 nid00715    15
 Number of processes for MPI-2 version of Molpro:   nprocs(total)=   16   nprocs(compute)=   15   nprocs(helper)=    1

 Using custom tuning parameter for ncache    :   12288
 Using custom tuning parameter for mflopdgm  :   33199
 Using custom tuning parameter for mflopdgv  :   12373
 Using custom tuning parameter for mflopmxm  :   15979
 Using custom tuning parameter for mflopmxv  :    5861
 Using custom tuning parameter for mindgm    :       8
 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    :      16
 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=8; mindgv=16; 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 = 0
 
 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= 0.11 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 Sep  7 2016 23:09:38


 **********************************************************************************************************************************
 LABEL *   S2 potential                                                                  
  64 bit mpp version                                                                     DATE: 11-Jun-18          TIME: 08:00:26  
 **********************************************************************************************************************************

 SHA1:             2873118e99aab1bc19f5b6fc1784693c06d15c95
 **********************************************************************************************************************************

 Variable memory set to  512000000 words,  buffer space   230000 words

 ZSYMEL=NOSYM
 
 SETTING BOND           =         3.60529338  BOHR                            
 SETTING BASIS          =    CC-PVTZ-F12
 SETTING SPIN           =     0.00000000D+00                                  


 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

     46.924 MB (compressed) written to integral file ( 14.1%)

     Node minimum: 2.097 MB, node maximum: 3.670 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    2000790.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:    2000790      RECORD LENGTH: 524288

 Memory used in sort:       2.56 MW

 SORT1 READ    41434827. AND WROTE      388348. INTEGRALS IN      2 RECORDS. CPU TIME:     0.24 SEC, REAL TIME:     0.31 SEC
 SORT2 READ     5875397. AND WROTE    30035125. INTEGRALS IN    120 RECORDS. CPU TIME:     0.02 SEC, REAL TIME:     0.05 SEC

 Node minimum:     1998726.  Node maximum:     2005960. 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  *         0.73      0.63
 REAL TIME  *         2.02 SEC
 DISK USED  *       156.95 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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


 NUMBER OF ELECTRONS:      16+   16-    SPACE SYMMETRY=1    SPIN SYMMETRY: Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



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

 Molecular orbital dump at record        2100.2

 Initial occupancy:  16

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   ORB.
    1      0.000D+00      0.000D+00      -795.03552566    745.897868   -0.00000   -0.00000    0.00000    0    start
    2      0.000D+00      0.256D-02      -795.04997124    749.173078   -0.00000   -0.00000   -0.00000    1    diag
    3      0.644D-02      0.116D-02      -795.05189104    748.225570    0.00000    0.00000    0.00000    2    diag
    4      0.133D-02      0.273D-03      -795.05219691    748.266207    0.00000    0.00000   -0.00000    3    diag
    5      0.594D-03      0.653D-04      -795.05221675    748.296682   -0.00000    0.00000    0.00000    4    diag
    6      0.134D-03      0.105D-04      -795.05221732    748.292200    0.00000    0.00000   -0.00000    5    diag
    7      0.138D-04      0.187D-05      -795.05221734    748.292581   -0.00000   -0.00000    0.00000    6    diag
    8      0.421D-05      0.357D-06      -795.05221734    748.292347   -0.00000   -0.00000   -0.00000    0    orth

 Final occupancy:  16

 !RHF STATE 1.1 Energy               -795.052217339450
 Nuclear energy                        71.00670404
 One-electron energy                -1240.20509487
 Two-electron energy                  374.14617349
 Virial quotient                       -1.00014685
 !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
    -92.022085   -92.022080    -9.020483    -9.020091    -6.700619    -6.700573    -6.700481    -6.699662    -6.698276    -6.698216

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1
     -1.077873    -0.801658    -0.517881    -0.495271    -0.450585    -0.330540    -0.048093     0.049777

 HOMO     16.1    -0.330540 =      -8.9944eV
 LUMO     17.1    -0.048093 =      -1.3087eV
 LUMO-HOMO         0.282447 =       7.6858eV


 **********************************************************************************************************************************
 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        3.08       700     1000      520     2100   
                                         GEOM     BASIS   MCVARS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *         0.96      0.23      0.63
 REAL TIME  *         2.30 SEC
 DISK USED  *       513.06 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:   6 (   6 )
 Number of external orbitals:     108 ( 108 )

 Memory could be reduced to 18.54 Mwords without degradation in triples

 Number of N-1 electron functions:              12
 Number of N-2 electron functions:              66
 Number of singly external CSFs:              1296
 Number of doubly external CSFs:            593244
 Total number of CSFs:                      594540

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

 Integral transformation finished. Total CPU:   0.86 sec, npass=  1  Memory used:   7.60 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= 8.45D-16, Step= 4.23D-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               0.38 sec
 
 Construction of ABS:
 Pseudo-inverse stability          8.33E-14
 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          5.62E-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                      0.02 sec
 
                                      TOTAL          ALPHA          BETA    
  Singles Contributions MO        -0.000000000   -0.000000000   -0.000000000
  Singles Contributions CABS      -0.000794946   -0.000397473   -0.000397473
  Pure DF-RHF relaxation          -0.000794946
 
 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               0.61 sec
 CPU time for F12 matrices                        0.14 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      1.16824993    -0.39373900  -795.44675128    -3.9453E-01   1.68E-01      0.02  1  1  1   0  0
   2      1.16824993    -0.39373900  -795.44675128     2.3870E-15   1.83E-28      0.06  0  0  0   0  0
 
 - - Continuing with F12/conv. amplitude coupling turned on.
 
   3      1.16791370    -0.39321264  -795.44622493     5.2635E-04   7.73E-05      0.11  1  1  1   1  1
   4      1.16791370    -0.39321264  -795.44622493     1.6653E-16   1.27E-29      0.16  1  1  1   0  1
 
 CPU time for iterative RMP2-F12                  0.16 sec
 
 
 DF-RMP2-F12 doubles corrections:
 - - - - - - - - - - - - - - - - 
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2-F12/3C(FIX)                -0.043206852   -0.040307184   -0.001449834   -0.001449834
  RMP2-F12/3*C(FIX)               -0.043733205   -0.040854306   -0.001439449   -0.001439449
  RMP2-F12/3*C(DX)                -0.044053593   -0.041079733   -0.001486930   -0.001486930
  RMP2-F12/3*C(FIX,DX)            -0.040980066   -0.038518928   -0.001230569   -0.001230569
 
 DF-RMP2-F12 doubles energies:
 - - - - - - - - - - - - - - -
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2                            -0.350005793   -0.266115334   -0.041945229   -0.041945229
  RMP2-F12/3C(FIX)                -0.393212644   -0.306422518   -0.043395063   -0.043395063
  RMP2-F12/3*C(FIX)               -0.393738998   -0.306969640   -0.043384679   -0.043384679
  RMP2-F12/3*C(DX)                -0.394059385   -0.307195066   -0.043432159   -0.043432159
  RMP2-F12/3*C(FIX,DX)            -0.390985859   -0.304634261   -0.043175799   -0.043175799
 
 
  Reference energy                   -795.052217339450
  CABS relaxation correction to RHF    -0.000794945532
  New reference energy               -795.053012284983
 
  RMP2-F12 singles (MO) energy         -0.000000000034
  RMP2-F12 pair energy                 -0.393212644178
  RMP2-F12 correlation energy          -0.393212644212
 
  RMP2-F12/3C(FIX) energy            -795.446224929195

 Starting RMP2 calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.16386291    -0.34693146  -795.39914880    -0.34693146    -0.00275761  0.74D-12  0.16D-02  1  1     2.38
   2      1.16805981    -0.34999774  -795.40221508    -0.00306628    -0.00000775  0.68D-14  0.66D-05  2  2     2.49
   3      1.16824865    -0.35006938  -795.40228672    -0.00007164    -0.00000004  0.57D-16  0.38D-07  3  3     2.54
   4      1.16825528    -0.35007079  -795.40228813    -0.00000141    -0.00000000  0.33D-18  0.25D-09  4  4     2.60
   5      1.16825544    -0.35007084  -795.40228818    -0.00000004    -0.00000000  0.13D-20  0.20D-11  5  5     2.67

 Norm of t1 vector:      0.00000635      S-energy:    -0.00000000      T1 diagnostic:  0.00000130
 Norm of t2 vector:      0.41018951      P-energy:    -0.35007084
                                         Alpha-Beta:  -0.26634269
                                         Alpha-Alpha: -0.04186407
                                         Beta-Beta:   -0.04186407

 Spin contamination <S**2-Sz**2-Sz>     0.00000000
  Reference energy                   -795.053012284983
  RHF-RMP2 correlation energy          -0.350070838187
 !RHF-RMP2 energy                    -795.403083123170

 Starting UCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.16880281    -0.35010540  -795.40232274    -0.35010540    -0.01265759  0.20D-02  0.41D-02  1  1     3.07
   2      1.18844028    -0.36218907  -795.41440641    -0.01208368    -0.00123205  0.84D-04  0.70D-03  2  2     3.45
   3      1.19831870    -0.36577067  -795.41798801    -0.00358160    -0.00016817  0.25D-04  0.11D-03  3  3     3.84
   4      1.20256131    -0.36681575  -795.41903308    -0.00104508    -0.00003785  0.95D-06  0.36D-04  4  4     4.22
   5      1.20466780    -0.36698990  -795.41920724    -0.00017415    -0.00001188  0.66D-07  0.13D-04  5  5     4.62
   6      1.20602924    -0.36709763  -795.41931497    -0.00010774    -0.00000409  0.43D-07  0.44D-05  6  6     5.02
   7      1.20690641    -0.36714865  -795.41936599    -0.00005102    -0.00000097  0.25D-07  0.92D-06  6  1     5.42
   8      1.20732936    -0.36716149  -795.41937883    -0.00001284    -0.00000012  0.56D-08  0.90D-07  6  2     5.84
   9      1.20743104    -0.36716831  -795.41938565    -0.00000682    -0.00000001  0.72D-09  0.63D-08  6  3     6.25
  10      1.20744224    -0.36716706  -795.41938440     0.00000125    -0.00000000  0.16D-09  0.53D-09  6  4     6.67
  11      1.20744243    -0.36716704  -795.41938438     0.00000002    -0.00000000  0.12D-10  0.68D-10  6  5     7.05

 Norm of t1 vector:      0.07167253      S-energy:    -0.00000009      T1 diagnostic:  0.01463009
                                                                       D1 diagnostic:  0.03548257
 Norm of t2 vector:      0.44978381      P-energy:    -0.36716695
                                         Alpha-Beta:  -0.29168253
                                         Alpha-Alpha: -0.03774221
                                         Beta-Beta:   -0.03774221

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

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

         5         5         1         1         1         1     -0.15174970
         6         6         1         1         1         1     -0.08271543

 Spin contamination <S**2-Sz**2-Sz>     0.00000000

 Memory could be reduced to 19.24 Mwords without degradation in triples
 

  Ecorr(MP2)                           -0.350070838187
  Ecorr(MP2-F12)                       -0.393277689780
  Scale factor for triples energy       1.123423167197

 RESULTS
 =======

  Reference energy                   -795.052217339450
  CABS relaxation correction to RHF    -0.000794945532
  New reference energy               -795.053012284983
 
  F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode:  7
 
  UCCSD-F12a singles energy            -0.000000093273
  UCCSD-F12a pair energy               -0.409788853831
  UCCSD-F12a correlation energy        -0.409788947104
  Triples (T) contribution (scaled)    -0.026215666566
  Total correlation energy             -0.436004613670
 
  RHF-UCCSD-F12a energy              -795.462801232087
  RHF-UCCSD[T]-F12a energy           -795.489558062789
  RHF-UCCSD-T-F12a energy            -795.488831199923
 !RHF-UCCSD(T)-F12a energy           -795.489016898653

 Program statistics:

 Available memory in ccsd:               511999552
 Min. memory needed in ccsd:               1989056
 Max. memory used in ccsd:                 2667176
 Max. memory used in cckext:               2345701 (11 integral passes)
 Max. memory used in cckint:               7603334 ( 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  *        10.64      9.67      0.23      0.63
 REAL TIME  *        17.54 SEC
 DISK USED  *         1.61 GB      
 SF USED    *       548.95 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      5.85279 10.09560  0.04767  0.00394  0.00000 16.00000  + 0.00000
   2  S2      5.85279 10.09560  0.04767  0.00394  0.00000 16.00000  - 0.00000
 

 NBO Analysis

 CYCLE   CORE    LPAIR     BOND      RYD    ABOND
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.90 )
  1       10        4        2      106        2
        62.5%    24.9%    12.5%     0.1%     0.0%
 
  - - - - - - - - - - - - - - - - - - - - - - - -
        NBO  OCCUPATION       LABEL     CENTERS
  - - - - - - - - - - - - - - - - - - - - - - - -
         1    2.000000         CR       1
         2    1.999827         CR       1
         3    1.999918         CR       1
         4    1.999989         CR       1
         5    1.999848         CR       1
         6    2.000000         CR       2
         7    1.999827         CR       2
         8    1.999918         CR       2
         9    1.999989         CR       2
        10    1.999848         CR       2
        11    1.999151         LP       1
        12    1.989845         LP       1
        13    1.999151         LP       2
        14    1.989845         LP       2
        15    2.000000         BD       1    2
        16    2.000000         BD       1    2

  Largest deviation in NLMO Density Matrix:   0.79936E-14

  Number of rotations :     527

  Number of single rotations :     435
 
   NLMO Analysis (NBO Composition)
  - - - - - - - - - - - - - - - - - - - - - 
    ORB        NBO           PERCENTAGE
  - - - - - - - - - - - - - - - - - - - - - 
    1.1    CR (  1)             100.0%
    2.1    CR (  1)             100.0%
    3.1    CR (  1)             100.0%
    4.1    CR (  1)             100.0%
    5.1    CR (  1)             100.0%
    6.1    CR (  2)             100.0%
    7.1    CR (  2)             100.0%
    8.1    CR (  2)             100.0%
    9.1    CR (  2)             100.0%
   10.1    CR (  2)             100.0%
   11.1    LP (  1)             100.0%
   12.1    LP (  1)              99.5%
   13.1    LP (  2)             100.0%
   14.1    LP (  2)              99.5%
   15.1    BD (  1-  2)         100.0%
   16.1    BD (  1-  2)         100.0%

 Local(NBO) orbitals saved to record     2100.2  (orbital set 2)


 **********************************************************************************************************************************
 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       NBO      F12A        HF       INT
 CPU TIMES  *        10.68      0.04      9.67      0.23      0.63
 REAL TIME  *        17.70 SEC
 DISK USED  *         1.61 GB      
 SF USED    *       548.95 MB      
 GA USED    *         2.47 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

 Dump information in style MOLDEN to out.molden                                                                      

 Molecular orbitals read from record     2100.2  Type=RHF/LOCAL(NBO) (state 1.1)
 Occupation numbers read from record     2100.2  Type=RHF/LOCAL(NBO) (state 1.1)
 Orbital energies read from record       2100.2  Type=RHF/LOCAL(NBO) (state 1.1)
 Redundancy group numbers read from rec  2100.2  Type=RHF/LOCAL(NBO) (state 1.1)
 
 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -90.8085  GROUP=   2
 DUMP ORBITAL  6.1 AS ORBITAL    2  occ=    2.0000  eig=  -90.8085  GROUP=   2
 DUMP ORBITAL  7.1 AS ORBITAL    3  occ=    2.0000  eig=  -10.0696  GROUP=   2
 DUMP ORBITAL  2.1 AS ORBITAL    4  occ=    2.0000  eig=  -10.0696  GROUP=   2
 DUMP ORBITAL  3.1 AS ORBITAL    5  occ=    2.0000  eig=   -6.6993  GROUP=   2
 DUMP ORBITAL  8.1 AS ORBITAL    6  occ=    2.0000  eig=   -6.6993  GROUP=   2
 DUMP ORBITAL  4.1 AS ORBITAL    7  occ=    2.0000  eig=   -6.6973  GROUP=   2
 DUMP ORBITAL  9.1 AS ORBITAL    8  occ=    2.0000  eig=   -6.6973  GROUP=   2
 DUMP ORBITAL  5.1 AS ORBITAL    9  occ=    2.0000  eig=   -6.6973  GROUP=   2
 DUMP ORBITAL 10.1 AS ORBITAL   10  occ=    2.0000  eig=   -6.6973  GROUP=   2
 DUMP ORBITAL 11.1 AS ORBITAL   11  occ=    2.0000  eig=   -0.9311  GROUP=   2
 DUMP ORBITAL 13.1 AS ORBITAL   12  occ=    2.0000  eig=   -0.9311  GROUP=   2
 DUMP ORBITAL 16.1 AS ORBITAL   13  occ=    2.0000  eig=   -0.8566  GROUP=   2
 DUMP ORBITAL 15.1 AS ORBITAL   14  occ=    2.0000  eig=   -0.4656  GROUP=   2
 DUMP ORBITAL 12.1 AS ORBITAL   15  occ=    2.0000  eig=   -0.4140  GROUP=   2
 DUMP ORBITAL 14.1 AS ORBITAL   16  occ=    2.0000  eig=   -0.4140  GROUP=   2

 Total charge:      32.000000

 **********************************************************************************************************************************

 NBO/cc-pVTZ-F12 energy=      0.000000000000

   UCCSD(T)-F12A        HF-SCF  
   -795.48901690   -795.05221734
 **********************************************************************************************************************************
 Variable memory released

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

 integer size                  8
 double precision size         8
 logical size                  8

 diagnostic completed successfully