 --invoking executable xjoda


   *************************************************************************
         <<<     CCCCCC     CCCCCC   |||     CCCCCC     CCCCCC   >>>
       <<<      CCC        CCC       |||    CCC        CCC         >>>
      <<<      CCC        CCC        |||   CCC        CCC            >>>
    <<<        CCC        CCC        |||   CCC        CCC              >>>
      <<<      CCC        CCC        |||   CCC        CCC            >>>
       <<<      CCC        CCC       |||    CCC        CCC         >>>
         <<<     CCCCCC     CCCCCC   |||     CCCCCC     CCCCCC   >>>
   *************************************************************************

     ****************************************************************
     * CFOUR Coupled-Cluster techniques for Computational Chemistry *
     ****************************************************************
 

   Department of Chemistry                Institut fuer Physikalische Chemie
   University of Texas at Austin          Universitaet Mainz
   Austin, TX  78712, USA                 D-55099 Mainz, Germany
 
                       Version 1.0
 
                     xeondual                                          
                     Fri Aug 12 08:46:56 MSD 2011                      
                     integer*8 version is running
 
    -------------------------------------------------------------------
                    Input from ZMAT file
    -------------------------------------------------------------------
 
 zmat O3 -freq D3H                                                              
 X                                                                              
 X 1 B1                                                                         
 O 2 B2 1 A1                                                                    
 O 2 B2 1 A1 3 D1                                                               
 O 2 B2 1 A1 3 D2                                                               
                                                                                
 B1   =        1.910000000000000                                                
 B2   =        1.231238789336484                                                
 A1   =       90.000000773613039                                                
 D1   =     -120.000000000000171                                                
 D2   =      120.000000000000171                                                
                                                                                
 *ACES2(CALC=CCSD(T),BASIS=PCVTZ                                                
 MULT=1,REF=RHF                                                                 
 VIB=EXACT,CPHF_MAXCYC=1024                                                     
 CC_PROG=ECC,LINEQ_MAXCY=512                                                    
 CC_MAXCYC=512                                                                  
 MEM_UNIT=GB,MEMORY_SIZE=2                                                      
 ABCDTYPE=AOBASIS                                                               
 GEO_CONV=5,CC_CONV=6                                                           
 LINEQ_CONV=8,SCF_CONV=8)                                                       
                                                                                
                                                                                
                                                                                
 
    -------------------------------------------------------------------
                    CFOUR Control Parameters 
    -------------------------------------------------------------------
        External           Internal           Value            Units
          Name               Name
    -------------------------------------------------------------------
       PRINT                IPRNT               0               ***   
       CALCLEVEL            ICLLVL           CCSD(T)    [ 22]   ***   
       DERIV_LEV            IDRLVL            SECOND    [  2]   ***   
       CC_CONV              ICCCNV          10D-  6             ***   
       SCF_CONV             ISCFCV          10D-  8             ***   
       XFORM_TOL            IXFTOL          10D- 11             ***   
       CC_MAXCYC            ICCCYC            512              cycles 
       LINDEP_TOL           ILINDP              8               ***   
       RDO                  IRDOFM              ON      [  1]   ***   
  
       SCF_EXTRAPO          IRPP                ON      [  1]   ***   
       REFERENCE            IREFNC             RHF      [  0]   ***   
       CC_EXPORDER          ICCEOR              5               ***   
       TAMP_SUM             IEVERY              5               ***   
       NTOP_TAMP            ITOPT2             15               ***   
       CCORBOPT             ICCORB             OFF      [  0] x 0.01  
       SCF_MAXCYC           ISCFCY            150              cycles 
       OCCUPATION           IOCCU   ESTIMATED BY SCF 
       PROPS                IPROPS             OFF      [  0]   ***   
       RELAX_DENS           IRDENS              ON      [  1]   ***   
  
       SCF_EXPORDE          IRPPOR              6               ***   
       CC_EXTRAPOL          ICCEXT             DIIS     [  1]   ***   
       BRUECKNER            IBRKNR             OFF      [  0]   ***   
       XFIELD               IXEFLD              0             x 10-6  
       YFIELD               IYEFLD              0             x 10-6  
       ZFIELD               IZEFLD              0             x 10-6  
       SAVE_INTS            ISVINT             OFF      [  0]   ***   
       DROPMO               IDRPMO      NONE         
       CHARGE               ICHRGE              0               ***   
       MULTIPLICTY          IMULTP              1               ***   
  
       CPHF_CONVER          ICPHFT          10D- 16             ***   
       CPHF_MAXCYC          ICPHFC            ***              cycles 
       INCORE               INCORE             OFF      [  0]   ***   
       MEMORY_SIZE          IMEMSZ         250000000           words  
       FILE_RECSIZ          IFLREC              4096           words  
       NON-HF               INONHF             OFF      [  0]   ***   
       ORBITALS             IORBTP           STANDARD   [  0]   ***   
  
       SCF_EXPSTAR          IRPPLS              8               ***   
       LOCK_ORBOCC          ILOCOC             OFF      [  0]   ***   
       HBAR                 IHBAR              OFF      [  0]   ***   
       CACHE_RECS           ICHREC             10               ***   
       GUESS                IGUESS            MOREAD    [  0]   ***   
       JODA_PRINT           IJPRNT              0               ***   
       GEO_METHOD           INR            SINGLE_POINT [  5]   ***   
       GEO_CONV             ICONTL              5              H/bohr 
       EIGENVECTOR          IVEC                1               ***   
  
       NEGEVAL              IDIE             ABORT      [  0]   ***   
       CURVILINEAR          ICURVY            OFF       [  0]   ***   
       SCALE_ON             ISTCRT              0               ***   
       GEO_MAXSTEP          IMXSTP            300            millibohr
       VIBRATION            IVIB             ANALYTIC   [  1]   ***   
       EVAL_HESS            IRECAL              0            # of cyc.
       INTEGRALS            INTTYP             VMOL     [  1]   ***   
       FD_STEPSIZE          IDISFD              0            10-4 bohr
       POINTS               IGRDFD              0               ***   
       CONTRACTION          ICNTYP          GENERAL     [  1]   ***   
  
       SYMMETRY             ISYM             ON         [  0]   ***   
       BASIS                IBASIS         PCVTZ        [ 24]   ***   
       SPHERICAL            IDFGHI             ON       [  1]   ***   
       RESET_FLAGS          IRESET             OFF      [  0]   ***   
       PERT_ORB             IPTORB         CANONICAL    [  1]   ***   
       GENBAS_1             IGNBS1              0               ***   
       GENBAS_2             IGNBS2              0               ***   
       GENBAS_3             IGNBS3              0               ***   
       COORDINATES          ICOORD         INTERNAL     [  0]   ***   
       SYM_CHECK            ISYMCK         OVERRIDE     [  1]   ***   
  
       SCF_PRINT            ISCFPR              0               ***   
       ECP                  IECP           OFF          [  0]   ***   
       RESTART_CC           ICCRES         OFF          [  0]   ***   
       TRANS_INV            ITRAIN         USE          [  0]   ***   
       HFSTABILITY          ISTABL         OFF          [  0]   ***   
       ROT_EVEC             ROTVEC              0               ***   
       BRUCK_CONV           IBRTOL          10D-  4             ***   
       UNITS                IUNITS         ANGSTROM     [  0]   ***   
       FD_USEGROUP          IFDGRP         FULL         [  0]   ***   
  
       FD_PROJECT           IFDPRJ         ON           [  0]   ***   
       FD_CALTYPE           IFDCAL         GRADONLY     [  0]   ***   
       VTRAN                IVTRAN         PARTIAL      [  2]   ***   
       HF2_FILE             IHF2Fl         USE          [  1]   ***   
       SUBGROUP             ISUBGP         DEFAULT      [  0]   ***   
       SUBGRPAXIS           ISBXYZ         X            [  0]   ***   
       EXCITE               IEXCIT         NONE         [  0]   ***   
       LINEQ_CONV           IZTACN          10D-  8           cycles  
  
       TREAT_PERT           ITREAT         SIMULTANEOUS [  0]   ***   
       ESTATE_PROP          IEXPRP         OFF          [  0]   ***   
       GEO_MAXCYC           IOPTCY             50               ***   
       ABCDTYPE             IABCDT         AOBASIS      [  2]   ***   
       AO_LADDERS           IAOLAD         SINGLEPASS   [  1]   ***   
       FOCK                 IFOCK          AO           [  1]   ***   
       ESTATE_MAXC          IEXMXC             20               ***   
       ESTATE_CONV          IEXTOL          10D-  5             ***   
       DIRECT               IDIRCT         OFF          [  0]   ***   
  
       GAMMA_ABCD           IGABCD         DIRECT       [  1]   ***   
       LINEQ_TYPE           ILTYPE         DIIS         [  1]   ***   
       LINEQ_MAXCY          ILMAXC            512               ***   
       TRANGRAD             IRESRM         OFF          [  0]   ***   
       PSI                  IPSI           OFF          [  0]   ***   
       GAMMA_ABCI           IGABCI         STORE        [  0]   ***   
       ESTATE_DIAG          IEXDIG         ITERATIVE    [  0]   ***   
       FC_FIELD             IFINFC              0             x 10-6  
       SD_FIELD             IFINSD              0             x 10-6  
       DIFF_TYPE            IDIFTY         RELAXED      [  0]   ***   
  
       LINEQ_EXPOR          ILMAXD              5               ***   
       FINITE_PERT          IFIPER              0             x 10-6  
       ANHARMONIC           IANHAR         OFF          [  0]   ***   
       CC_PROGRAM           ICCPRO         ECC          [  1]   ***   
       OPEN-SHELL           IOPEN          SPIN-ORBITAL [  0]   ***   
       UIJ_THRESHO          IUIJTH             25               ***   
       SCF_DAMPING          IDAMP               0             x 10-3  
       PROP_INTEGR          IINTYP         INTERNAL     [  0]   ***   
       ANH_SYMMETR          IANHSM         ABELIAN      [  0]   ***   
       ANH_ALGORIT          IANALG         STANDARD     [  0]   ***   
  
       EOM_NONIT            EOMNON         OFF          [  0]   ***   
       VIB_ALGORIT          IGEALG         STANDARD     [  0]   ***   
       ANH_DERIVAT          IANDER         SECOND       [  1]   ***   
       SPINROTATIO          ISRCON         OFF          [  0]   ***   
       CIS_CONV             ICISTL              5               ***   
       ANH_STEPSIZ          ICUBST             50000          x 10-6  
       SPIN_FLIP            ISPFLP         OFF          [  0]   ***   
       GRID                 IGRID          OFF          [  0]   ***   
  
       DBOC                 IDBOC          OFF          [  0]   ***   
       EOMFOLLOW            IEOMSR         ENERGY       [  0]   ***   
       T3_EXTRAPOL          IT3EXT         OFF          [  0]   ***   
       ESTATE_LOCK          IESLOC         OFF          [  0]   ***   
       UNOS                 IUNOS          OFF          [  0]   ***   
       FREQ_ALGORI          IVIALG         STANDARD     [  0]   ***   
       RELATIVIST           IRELAT         OFF          [  0]   ***   
       FROZEN_CORE          IFROCO         OFF          [  0]   ***   
       EXCITATION           IEXCIT              0               ***   
       INPUT_MRCC           IMRCC          ON           [  1]   ***   
  
       GIAO                 IGIAO          OFF          [  1]   ***   
       EOM_NSING            IEOMSI          10D-  0             ***   
       EOM_NTRIP            IEOMTR          10D-  0             ***   
       EOM_NSTATES          IMRCCD         DAVIDSON     [  0]   ***   
       DIAG_MRCC            IEOMST          10D-  0             ***   
       NEWNORM              INEWNO         OFF          [  0]   ***   
       TESTSUITE            ITESTS         OFF          [  0]   ***   
       BUFFERSIZE           IBUFFS            600               ***   
       SPINORBIT            ISOCAL         OFF          [  0]   ***   
       DCT                  IDCT           OFF          [  0]   ***   
  
       PARALLEL             IPARAL         ON           [  1]   ***   
       PARA_PRINT           IPPRIN              0               ***   
       COMM_SIZE            IPSIZE            ***               ***   
       PARA_INT             IPINTS         ON           [  1]   ***   
       RAMAN_INT            IRAMIN         OFF          [  0]   ***   
       RAMAN_ORB            IRAMRE         UNRELAXED    [  0]   ***   
       BREIT                IBREIT         OFF          [  0]   ***   
       MEM_UNIT             IMEMU          GB           [  3]   ***   
       SPIN_ORBIT           ISPORB         OFF          [  0]   ***   
       GENBAS_4             IGNBS4              0               ***   
  
       SPIN_SCAL            ISCSMP         OFF          [  0]   ***   
       GRID_ALGO            IGALGO         SERIAL       [  0]   ***   
       VIBPHASE             ISETPH         STANDARD     [  0]   ***   
       SEQUENCE             ISEQUE         OFF          [  0]   ***   
       HESS_TYPE            IHESTP         SCF          [  0]   ***   
       CONTINUUM            ICONTU         NONE         [  0]   ***   
       SCF_NOSTOP           ISCFST         OFF          [  0]   ***   
       CONSTANT             ICONST         OLD          [  1]   ***   
  
       EOM_MRCC             IMRCCE         OLD          [  0]   ***   
       EOM_ORDER            IEXORD         ENERGY       [  0]   ***   
       GIMIC                IGIMIC         OFF          [  0]   ***   
    -------------------------------------------------------------------
   5 entries found in Z-matrix 
   Job Title : zmat O3 -freq D3H                                                               
   There are  5 unique internal coordinates.
   Of these,  0 will be optimized.
   User supplied Z-matrix: 
--------------------------------------------------------------------------------
       SYMBOL    BOND      LENGTH    ANGLE     ANGLE     DIHED     ANGLE
                  TO      (ANGST)    WRT      (DEG)      WRT      (DEG)
--------------------------------------------------------------------------------
        X    
        X          1         B1   
        O          2         B2         1        A1   
        O          2         B2         1        A1         3        D1   
        O          2         B2         1        A1         3        D2   
                  *Initial values for internal coordinates* 
                      Name             Value
                        B1              1.9100000000
                        B2              1.2312387893
                        A1             90.0000007736
                        D1           -120.0000000000
                        D2            120.0000000000
--------------------------------------------------------------------------------
  1  X          0     0.00000
  2  X          0     0.00000
  3  O          8    15.99491
  4  O          8    15.99491
  5  O          8    15.99491
   Rotational constants (in cm-1): 
          0.2317441584             0.4634883168             0.4634883168
   Rotational constants (in MHz): 
       6947.5160600868         13895.0321201735         13895.0321201736
********************************************************************************
   The full molecular point group is D3h .
   The largest Abelian subgroup of the full molecular point group is C2v .
   The computational point group is C2v .
********************************************************************************
--------------------------------------------------------------------------------
   Analysis of internal coordinates specified by Z-matrix 
--------------------------------------------------------------------------------
   *The nuclear repulsion energy is   47.64303 a.u.
   *There is   1 degree of freedom within the tot. symm. molecular subspace.
   *Z-matrix requests optimization of   0 coordinates.
   *The optimization is constrained.
   *The following   2 parameters can have non-zero 
    derivatives within the totally symmetric subspace:
             A1   [ 5]  B2   [ 7]
   *The following   0 parameters are to be optimized:

   *The following coordinates must be varied in an  unconstrained optimization.
             A1   [ 5]  B2   [ 7]
--------------------------------------------------------------------------------
 ----------------------------------------------------------------
 Z-matrix   Atomic            Coordinates (in bohr)
  Symbol    Number           X              Y              Z
 ----------------------------------------------------------------
     X         0         0.00000000    -3.60937769     0.00000000
     X         0         0.00000000    -0.00000003     0.00000000
     O         8        -2.01498529     0.00000000     1.16335230
     O         8         0.00000000     0.00000000    -2.32670459
     O         8         2.01498529     0.00000000     1.16335230
 ----------------------------------------------------------------
   Interatomic distance matrix (Angstroms) 
 
                 X             X             O             O             O    
                [ 1]        [ 2]        [ 3]        [ 4]        [ 5]
  X    [ 1]     0.00000
  X    [ 2]     1.91000     0.00000
  O    [ 3]     2.27245     1.23124     0.00000
  O    [ 4]     2.27245     1.23124     2.13257     0.00000
  O    [ 5]     2.27245     1.23124     2.13257     2.13257     0.00000
   Rotational constants (in cm-1): 
          0.4634883168             0.2317441584             0.4634883168
   Rotational constants (in MHz): 
      13895.0321201736          6947.5160600868         13895.0321201735
  There are  129 basis functions.
                0.88 seconds walltime passed
 --executable xjoda finished with status            0
 --invoking executable xvmol
 Serial version of molecule started
 
    -------------------------------------------------------------------
                    Input from MOL file
    -------------------------------------------------------------------
 INTGRL        1    0    1    0    0    0    0    0    0                        
          *** CFOUR Program System (Release V0.1) ***                           
 zmat O3 -freq D3H                                                              
     2    2 X  Y       0.10E-08              0    0                             
    9999.00      3.00                                                           
           8.00000000    1    4    1    1    1    1                             
 O #1  -2.014985285058999   0.000000000000000   1.163352296741944               
    12    6                                                                     
    15330.0000000000       5.080000000000000E-004 -1.150000000000000E-004       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    2299.00000000000       3.929000000000000E-003 -8.950000000000000E-004       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    522.400000000000       2.024300000000000E-002 -4.636000000000000E-003       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    147.300000000000       7.918100000000000E-002 -1.872400000000000E-002       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    47.5500000000000       0.230687000000000      -5.846300000000000E-002       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    16.7600000000000       0.433118000000000      -0.136463000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    6.20700000000000       0.350260000000000      -0.175740000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    1.75200000000000       4.272800000000000E-002  0.160934000000000            
    1.00000000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.688200000000000      -8.154000000000000E-003  0.603418000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.238400000000000       2.381000000000000E-003  0.378765000000000            
   0.000000000000000E+000   1.00000000000000       0.000000000000000E+000       
   0.000000000000000E+000                                                       
    7.84500000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000   1.00000000000000            
   0.000000000000000E+000                                                       
    21.0320000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    1.00000000000000                                                            
     7    5                                                                     
    34.4600000000000       1.592800000000000E-002  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    7.74900000000000       9.974000000000000E-002  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    2.28000000000000       0.310492000000000       0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.715600000000000       0.491026000000000        1.00000000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.214000000000000       0.336337000000000       0.000000000000000E+000       
    1.00000000000000       0.000000000000000E+000  0.000000000000000E+000       
    15.1590000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000   1.00000000000000       0.000000000000000E+000       
    57.4370000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000   1.00000000000000            
     3    3                                                                     
    2.31400000000000        1.00000000000000       0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.645000000000000       0.000000000000000E+000   1.00000000000000            
   0.000000000000000E+000                                                       
    15.8580000000000       0.000000000000000E+000  0.000000000000000E+000       
    1.00000000000000                                                            
     1    1                                                                     
    1.42800000000000        1.00000000000000                                    
           8.00000000    1    4    1    1    1    1                             
 O #2   0.000000000000006   0.000000000000000  -2.326704593483888               
    12    6                                                                     
    15330.0000000000       5.080000000000000E-004 -1.150000000000000E-004       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    2299.00000000000       3.929000000000000E-003 -8.950000000000000E-004       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    522.400000000000       2.024300000000000E-002 -4.636000000000000E-003       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    147.300000000000       7.918100000000000E-002 -1.872400000000000E-002       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    47.5500000000000       0.230687000000000      -5.846300000000000E-002       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    16.7600000000000       0.433118000000000      -0.136463000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    6.20700000000000       0.350260000000000      -0.175740000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
    1.75200000000000       4.272800000000000E-002  0.160934000000000            
    1.00000000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.688200000000000      -8.154000000000000E-003  0.603418000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.238400000000000       2.381000000000000E-003  0.378765000000000            
   0.000000000000000E+000   1.00000000000000       0.000000000000000E+000       
   0.000000000000000E+000                                                       
    7.84500000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000   1.00000000000000            
   0.000000000000000E+000                                                       
    21.0320000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    1.00000000000000                                                            
     7    5                                                                     
    34.4600000000000       1.592800000000000E-002  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    7.74900000000000       9.974000000000000E-002  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
    2.28000000000000       0.310492000000000       0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.715600000000000       0.491026000000000        1.00000000000000            
   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000       
   0.214000000000000       0.336337000000000       0.000000000000000E+000       
    1.00000000000000       0.000000000000000E+000  0.000000000000000E+000       
    15.1590000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000   1.00000000000000       0.000000000000000E+000       
    57.4370000000000       0.000000000000000E+000  0.000000000000000E+000       
   0.000000000000000E+000  0.000000000000000E+000   1.00000000000000            
     3    3                                                                     
    2.31400000000000        1.00000000000000       0.000000000000000E+000       
   0.000000000000000E+000                                                       
   0.645000000000000       0.000000000000000E+000   1.00000000000000            
   0.000000000000000E+000                                                       
    15.8580000000000       0.000000000000000E+000  0.000000000000000E+000       
    1.00000000000000                                                            
     1    1                                                                     
    1.42800000000000        1.00000000000000                                    
 FINISH                                                                         
 
    -------------------------------------------------------------------
 
 One- and two-electron integrals over symmetry-adapted AOs are calculated.

  Spherical harmonics are used.
  
  Integrals less than  0.10E-13 are neglected.

  Nuclear repulsion energy :   47.6430278235 a.u.
  required memory for a1 array                5411642  words 
  required memory for a2 array                2211002  words 
 basis number:   8    49
 basis number:   8    49
  @GETMEM-I,   Allocated      73 MB of main memory.
  @MOLECU-I, One electron integrals required         0.03000 seconds.
  @TWOEL-I,     794710 integrals of symmetry type  I I I I
  @TWOEL-I,    2642572 integrals of symmetry type  I J I J
  @TWOEL-I,    1431890 integrals of symmetry type  I I J J
  @TWOEL-I,    1789438 integrals of symmetry type  I J K L
  @TWOEL-I, Total number of 2-e integrals    6658610.
  @MOLECU-I, Two electron integrals required        39.63000 seconds.
  @CHECKOUT-I, Total execution time :      39.6800 seconds.
               10.12 seconds walltime passed
 --executable xvmol finished with status            0
 --invoking executable xvmol2ja
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :       0.6600 seconds.
                0.12 seconds walltime passed
 --executable xvmol2ja finished with status            0
 --invoking executable xvscf
 NSOSCF                     0
  There are  129 functions in the AO basis.

  There are 4 irreducible representations.

       Irrep        # of functions
         1                 48
         2                 39
         3                 24
         4                 18


  Parameters for SCF calculation: 
        SCF reference function:  RHF  
  Maximum number of iterations:  150
     Full symmetry point group: D3h 
     Computational point group: C2v 
        Initial density matrix: MOREAD                 
     SCF convergence tolerance: 10**(- 8)
  DIIS convergence acceleration:  ON
          Latest start for DIIS:   8
                     DIIS order:   6

  Memory information:     746604 words required.
  Fock matrices are constructed from AO integral file.
  @GETMEM-I,   Allocated       5 MB of main memory.
  Initialization and symmetry analysis required      0.000 seconds.

  @INITGES-I, Occupancies from core Hamiltonian:

          Alpha population by irrep:   5    4    2    1
           Beta population by irrep:   5    4    2    1


 total no. of electrons in initial guess :  0.000000000000000E+000
  --------------------------------------------------------------------
  Iteration         Total Energy            Largest Density Difference
  --------------------------------------------------------------------
       0            47.643027823495601              0.0000000000D+00
   current occupation vector 
     5  4  2  1
     5  4  2  1
       1          -196.225837397785739              0.1079559594D+02
   current occupation vector 
     5  4  2  1
     5  4  2  1
       2          -213.625494042572399              0.1046243709D+02
   current occupation vector 
     6  3  2  1
     6  3  2  1
       3          -222.004209066064931              0.3539543433D+01
   current occupation vector 
     6  3  2  1
     6  3  2  1
       4          -223.637882934812609              0.2296627260D+01
   current occupation vector 
     6  3  2  1
     6  3  2  1
       5          -223.882829726930169              0.6558970360D+00
   current occupation vector 
     6  3  2  1
     6  3  2  1
       6          -223.914273049447246              0.2701776032D+00
   current occupation vector 
     6  3  2  1
     6  3  2  1
       7          -223.918812752294713              0.7134812678D-01
   current occupation vector 
     6  3  2  1
     6  3  2  1
       8          -223.918863978416397              0.5347469490D-02
   current occupation vector 
     6  3  2  1
     6  3  2  1
       9          -223.918878774909757              0.2510126991D-02
   current occupation vector 
     6  3  2  1
     6  3  2  1
      10          -223.918886091326698              0.3155819087D-02
   current occupation vector 
     6  3  2  1
     6  3  2  1
      11          -223.918886149833014              0.2797436630D-03
   current occupation vector 
     6  3  2  1
     6  3  2  1
      12          -223.918886150263717              0.1773111813D-04
   current occupation vector 
     6  3  2  1
     6  3  2  1
      13          -223.918886150271618              0.2412636272D-05
   current occupation vector 
     6  3  2  1
     6  3  2  1
      14          -223.918886150271902              0.4951815775D-06
   current occupation vector 
     6  3  2  1
     6  3  2  1
      15          -223.918886150271561              0.3015549372D-06
   current occupation vector 
     6  3  2  1
     6  3  2  1
      16          -223.918886150271959              0.1096046527D-06
   current occupation vector 
     6  3  2  1
     6  3  2  1
      17          -223.918886150272414              0.1682704820D-07
   current occupation vector 
     6  3  2  1
     6  3  2  1

  SCF has converged.

 save density matrix on hard disk
 total electron number:   24.0000000000000     
     E(SCF)=      -223.918886150272073              0.2464885629D-08


  Final occupancies:

     Alpha population by irrep:   6    3    2    1
      Beta population by irrep:   6    3    2    1


  Eigenvector printing suppressed.

 @PUTMOS-I, Writing converged MOs to NEWMOS. 
 @PUTMOS-I, Symmetry   1 Full  12 Partial   0
 @PUTMOS-I, Symmetry   2 Full   9 Partial   3
 @PUTMOS-I, Symmetry   3 Full   6 Partial   0
 @PUTMOS-I, Symmetry   4 Full   4 Partial   2


 
  ORBITAL EIGENVALUES (ALPHA)  (1H = 27.2113838 eV)

       MO #        E(hartree)               E(eV)           FULLSYM    COMPSYM
       ----   --------------------   --------------------   -------   ---------
    1     1         -20.8054506594        -566.1451034313    A1'         A1 (1)
    2    49         -20.8053116051        -566.1413195730     E'         B1 (2)
    3     2         -20.8053116051        -566.1413195724     E'         A1 (1)
    4     3          -1.3706521141         -37.2973407587    A1'         A1 (1)
    5    50          -1.2838415135         -34.9351041886     E'         B1 (2)
    6     4          -1.2838415135         -34.9351041883     E'         A1 (1)
    7    88          -0.6660344498         -18.1237190498    A2''        B2 (3)
    8   112          -0.6194241655         -16.8553887152     E''        A2 (4)
    9    89          -0.6194241655         -16.8553887149     E''        B2 (3)
   10     5          -0.5210660489         -14.1789282515     E'         A1 (1)
   11    51          -0.5210660489         -14.1789282513     E'         B1 (2)
   12     6          -0.5131440643         -13.9633600877    A1'         A1 (1)
  +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   13    52          -0.1653483452          -4.4993572855    A2'         B1 (2)
   14    53          -0.0675806323          -1.8389625242     E'         B1 (2)
   15     7          -0.0675806323          -1.8389625239     E'         A1 (1)
   16    90           0.6432018556          17.5024125663    A2''        B2 (3)
   17    54           0.6712793463          18.2664399428     E'         B1 (2)
   18     8           0.6712793463          18.2664399428     E'         A1 (1)
   19     9           0.6837917674          18.6069202356    A1'         A1 (1)
   20   113           0.7928025473          21.5732544089     E''        A2 (4)
   21    91           0.7928025473          21.5732544091     E''        B2 (3)
   22    10           0.8061969823          21.9377355206     E'         A1 (1)
   23    55           0.8061969823          21.9377355207     E'         B1 (2)
   24    56           0.8922315439          24.2788549964    A2'         B1 (2)
   25    11           0.9410761586          25.6079845539    A1'         A1 (1)
   26    57           1.1122858114          30.2668361306     E'         B1 (2)
   27    12           1.1122858114          30.2668361307     E'         A1 (1)
   28    13           1.3970647429          38.0160649388    A1'         A1 (1)
   29    92           1.5118548945          41.1396638150    A2''        B2 (3)
   30    14           1.5267679338          41.5454682498     E'         A1 (1)
   31    58           1.5267679338          41.5454682498     E'         B1 (2)
   32    15           1.5864123352          43.1684749500    A1'         A1 (1)
   33    93           1.5934133004          43.3589808999     E''        B2 (3)
   34   114           1.5934133004          43.3589809000     E''        A2 (4)
   35   115           1.7640309455          48.0017231273    A1''        A2 (4)
   36    59           1.7705207390          48.1783193885     E'         B1 (2)
   37    16           1.7705207390          48.1783193887     E'         A1 (1)
   38   116           1.8474486458          50.2716341870     E''        A2 (4)
   39    94           1.8474486458          50.2716341871     E''        B2 (3)
   40    60           2.2021208508          59.9227556871    A2'         B1 (2)
   41    61           2.3100535583          62.8597540178     E'         B1 (2)
   42    17           2.3100535583          62.8597540179     E'         A1 (1)
   43    95           3.8279852611         104.1647761967    A2''        B2 (3)
   44    62           3.8316158120         104.2635685103     E'         B1 (2)
   45    18           3.8316158120         104.2635685103     E'         A1 (1)
   46   117           3.8657712509         105.1929852672     E''        A2 (4)
   47    96           3.8657712509         105.1929852676     E''        B2 (3)
   48    19           3.8932276717         105.9401124723     E'         A1 (1)
   49    63           3.8932276717         105.9401124724     E'         B1 (2)
   50    64           3.8974388226         106.0547037142    A2'         B1 (2)
   51    20           3.9994809035         108.8314099431    A1'         A1 (1)
   52    21           4.8908364979         133.0864291432    A1'         A1 (1)
   53    65           5.0358214575         137.0316705268     E'         B1 (2)
   54    22           5.0358214575         137.0316705271     E'         A1 (1)
   55    23           5.3717145195         146.1717855599    A1'         A1 (1)
   56    24           5.3837790534         146.5000782225     E'         A1 (1)
   57    66           5.3837790534         146.5000782227     E'         B1 (2)
   58    97           5.4239230909         147.5924530356    A2''        B2 (3)
   59    98           5.4282500544         147.7101956987     E''        B2 (3)
   60   118           5.4282500544         147.7101956988     E''        A2 (4)
   61    67           5.4355430169         147.9086473017     E'         B1 (2)
   62    25           5.4355430169         147.9086473020     E'         A1 (1)
   63    26           5.4380963042         147.9781257802    A1'         A1 (1)
   64   119           5.4568289053         148.4878657790     E''        A2 (4)
   65    99           5.4568289053         148.4878657792     E''        B2 (3)
   66    68           5.4672238378         148.7707262770    A2'         B1 (2)
   67   120           5.4673968603         148.7754344583    A1''        A2 (4)
   68   100           5.4698606310         148.8424770690    A2''        B2 (3)
   69    27           5.4719757030         148.9000311068     E'         A1 (1)
   70    69           5.4719757030         148.9000311071     E'         B1 (2)
   71   121           5.4893259396         149.3721550519     E''        A2 (4)
   72   101           5.4893259396         149.3721550522     E''        B2 (3)
   73    70           5.5091187143         149.9107438435    A2'         B1 (2)
   74    71           5.5310045865         150.5062887116     E'         B1 (2)
   75    28           5.5310045865         150.5062887117     E'         A1 (1)
   76    29           6.4023053763         174.2155889257    A1'         A1 (1)
   77   102           6.4511533908         175.5448109954    A2''        B2 (3)
   78    30           6.4681326288         176.0068395592     E'         A1 (1)
   79    72           6.4681326288         176.0068395594     E'         B1 (2)
   80   103           6.5139472793         177.2535195969     E''        B2 (3)
   81   122           6.5139472793         177.2535195971     E''        A2 (4)
   82    31           6.5303743903         177.7005240202    A1'         A1 (1)
   83    73           6.6324387073         180.4778353241     E'         B1 (2)
   84    32           6.6324387073         180.4778353245     E'         A1 (1)
   85   123           6.6373204117         180.6106732575    A1''        A2 (4)
   86   124           6.6975816188         182.2504640919     E''        A2 (4)
   87   104           6.6975816188         182.2504640921     E''        B2 (3)
   88    74           7.0460137482         191.7317845016    A2'         B1 (2)
   89    75           7.1286504056         193.9804423023     E'         B1 (2)
   90    33           7.1286504056         193.9804423025     E'         A1 (1)
   91    76          25.7117119676         699.6512630097     E'         B1 (2)
   92    34          25.7117119676         699.6512630098     E'         A1 (1)
   93   105          25.7327324726         700.2232600392    A2''        B2 (3)
   94    35          25.7651724574         701.1059969152     E'         A1 (1)
   95    77          25.7651724574         701.1059969153     E'         B1 (2)
   96    78          25.7671059473         701.1586098518    A2'         B1 (2)
   97   125          25.7676221736         701.1726570830     E''        A2 (4)
   98   106          25.7676221736         701.1726570836     E''        B2 (3)
   99    36          25.8570196730         703.6052867513    A1'         A1 (1)
  100    37          27.6630169665         752.7489722818    A1'         A1 (1)
  101    79          27.8697595656         758.3747244976     E'         B1 (2)
  102    38          27.8697595656         758.3747244982     E'         A1 (1)
  103    39          43.5128026921        1184.0435751195    A1'         A1 (1)
  104    40          43.5381897382        1184.7343917767     E'         A1 (1)
  105    80          43.5381897382        1184.7343917771     E'         B1 (2)
  106   107          43.5594264714        1185.3122726751    A2''        B2 (3)
  107   108          43.5853045659        1186.0164514367     E''        B2 (3)
  108   126          43.5853045659        1186.0164514369     E''        A2 (4)
  109    41          43.5936879126        1186.2445739017    A1'         A1 (1)
  110    81          43.6027626834        1186.4915109732     E'         B1 (2)
  111    42          43.6027626835        1186.4915109738     E'         A1 (1)
  112   127          43.6223070761        1187.0233409426    A1''        A2 (4)
  113   128          43.6307557584        1187.2532412802     E''        A2 (4)
  114   109          43.6307557584        1187.2532412804     E''        B2 (3)
  115    82          43.7006057796        1189.1539570173    A2'         B1 (2)
  116    83          43.7317200039        1190.0006181162     E'         B1 (2)
  117    43          43.7317200039        1190.0006181165     E'         A1 (1)
  118    84         137.9253950394        3753.1408628833     E'         B1 (2)
  119    44         137.9253950394        3753.1408628833     E'         A1 (1)
  120   110         137.9429504790        3753.6185706893    A2''        B2 (3)
  121    85         137.9660554451        3754.2472887892    A2'         B1 (2)
  122    45         137.9684792864        3754.3132448655     E'         A1 (1)
  123    86         137.9684792864        3754.3132448656     E'         B1 (2)
  124   129         137.9686883214        3754.3189329973     E''        A2 (4)
  125   111         137.9686883214        3754.3189329979     E''        B2 (3)
  126    46         138.0396960899        3756.2511526400    A1'         A1 (1)
  127    47         147.7952885069        4021.7143222861    A1'         A1 (1)
  128    87         148.1343470668        4030.9405748981     E'         B1 (2)
  129    48         148.1343470668        4030.9405748984     E'         A1 (1)


  VSCF finished.

  @CHECKOUT-I, Total execution time :      11.9900 seconds.
                2.75 seconds walltime passed
 --executable xvscf finished with status            0
 --invoking executable xvtran
  @GETMEM-I,   Allocated    1907 MB of main memory.
  Partial RHF integral transformation
  Transformation of IIII integrals :
  1 pass through the AO integral file was required.
      794710 AO integrals were read.
      382343 MO integrals were written to HF2.
  Transformation of IIJJ integrals :
  1 pass through the AO integral file was required.
     1431890 AO integrals were read.
      612734 MO integrals were written to HF2.
  Transformation of IJIJ integrals :
  1 pass through the AO integral file was required.
     2642572 AO integrals were read.
     1171565 MO integrals were written to HF2.
  Transformation of IJKL integrals :
  1 pass through the AO integral file was required.
     1789438 AO integrals were read.
      729648 MO integrals were written to HF2.
  Summary of active molecular orbitals: 
------------------------------------------------------------------------
 
  Index      Eigenvalue    Symmetry    Index      Eigenvalue    Symmetry
------------------------------------------------------------------------
     1       -20.8054507        1        66         3.8932277        2
     2       -20.8053116        1        67         3.8974388        2
     3        -1.3706521        1        68         5.0358215        2
     4        -1.2838415        1        69         5.3837791        2
     5        -0.5210660        1        70         5.4355430        2
     6        -0.5131441        1        71         5.4672238        2
     7       -20.8053116        2        72         5.4719757        2
     8        -1.2838415        2        73         5.5091187        2
     9        -0.5210660        2        74         5.5310046        2
    10        -0.6660344        3        75         6.4681326        2
    11        -0.6194242        3        76         6.6324387        2
    12        -0.6194242        4        77         7.0460137        2
    13        -0.0675806        1        78         7.1286504        2
    14         0.6712793        1        79        25.7117120        2
    15         0.6837918        1        80        25.7651725        2
    16         0.8061970        1        81        25.7671059        2
    17         0.9410762        1        82        27.8697596        2
    18         1.1122858        1        83        43.5381897        2
    19         1.3970647        1        84        43.6027627        2
    20         1.5267679        1        85        43.7006058        2
    21         1.5864123        1        86        43.7317200        2
    22         1.7705207        1        87       137.9253950        2
    23         2.3100536        1        88       137.9660554        2
    24         3.8316158        1        89       137.9684793        2
    25         3.8932277        1        90       148.1343471        2
    26         3.9994809        1        91         0.6432019        3
    27         4.8908365        1        92         0.7928025        3
    28         5.0358215        1        93         1.5118549        3
    29         5.3717145        1        94         1.5934133        3
    30         5.3837791        1        95         1.8474486        3
    31         5.4355430        1        96         3.8279853        3
    32         5.4380963        1        97         3.8657713        3
    33         5.4719757        1        98         5.4239231        3
    34         5.5310046        1        99         5.4282501        3
    35         6.4023054        1       100         5.4568289        3
    36         6.4681326        1       101         5.4698606        3
    37         6.5303744        1       102         5.4893259        3
    38         6.6324387        1       103         6.4511534        3
    39         7.1286504        1       104         6.5139473        3
    40        25.7117120        1       105         6.6975816        3
    41        25.7651725        1       106        25.7327325        3
    42        25.8570197        1       107        25.7676222        3
    43        27.6630170        1       108        43.5594265        3
    44        27.8697596        1       109        43.5853046        3
    45        43.5128027        1       110        43.6307558        3
    46        43.5381897        1       111       137.9429505        3
    47        43.5936879        1       112       137.9686883        3
    48        43.6027627        1       113         0.7928025        4
    49        43.7317200        1       114         1.5934133        4
    50       137.9253950        1       115         1.7640309        4
    51       137.9684793        1       116         1.8474486        4
    52       138.0396961        1       117         3.8657713        4
    53       147.7952885        1       118         5.4282501        4
    54       148.1343471        1       119         5.4568289        4
    55        -0.1653483        2       120         5.4673969        4
    56        -0.0675806        2       121         5.4893259        4
    57         0.6712793        2       122         6.5139473        4
    58         0.8061970        2       123         6.6373204        4
    59         0.8922315        2       124         6.6975816        4
    60         1.1122858        2       125        25.7676222        4
    61         1.5267679        2       126        43.5853046        4
    62         1.7705207        2       127        43.6223071        4
    63         2.2021209        2       128        43.6307558        4
    64         2.3100536        2       129       137.9686883        4
    65         3.8316158        2
------------------------------------------------------------------------
  @CHECKOUT-I, Total execution time :       6.4400 seconds.
                1.75 seconds walltime passed
 --executable xvtran finished with status            0
 --invoking executable xintprc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @GMOIAA-I, Processing MO integrals for spin case AA.
  @GMOIAA-I, Generation of integral list completed.
                      TYPE                NUMBER
                      ----               --------
                      PPPP                     0
                      PPPH               2472198
                      PPHH                254191
                      PHPH                140057
                      PHHH                 28940
                      HHHH                   904

                     TOTAL               2896290

  @FORMT2-I, Second-order MP correlation energies:
              ----------------------------------------------
              E(SCF)                = -223.918886150272 a.u.
              E2(AA)                =   -0.134645144046 a.u.
              E2(AB)                =   -0.891642617247 a.u.
              E2(TOT)               =   -1.160932905339 a.u.
              Total MP2 energy      = -225.079819055611 a.u.
              ----------------------------------------------
   Largest T2 amplitudes for spin case AB:
       _       _                 _       _                 _       _
   i   j   a   b             i   j   a   b             i   j   a   b
-----------------------------------------------------------------------------
[  5   5  55  55]-0.22877 [  9   9  55  55]-0.22877 [  9   6  55  13] 0.16194
[  6   9  13  55] 0.16194 [  6   5  56  55]-0.16194 [  5   6  55  56]-0.16194
[  6   6  13  13]-0.15942 [  6   6  56  56]-0.15942 [  5   5  56  55]-0.07007
[  5   5  55  56]-0.07007 [  9   9  56  55] 0.07007 [  9   9  55  56] 0.07007
[  9   5  13  55]-0.07007 [  5   9  55  13]-0.07007 [  9   5  55  13]-0.07007
-----------------------------------------------------------------------------
   Norm of T2AB vector (   506978 symmetry allowed elements):  0.6855282862.
-----------------------------------------------------------------------------
  @CHECKOUT-I, Total execution time :       0.3700 seconds.
                1.50 seconds walltime passed
 --executable xintprc finished with status            0
 --invoking executable xecc
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) energy will be calculated.
 AO based algorithm is used. 
 Largest T2 amplitudes for spin case AB:
        _       _                 _       _                 _       _
    i   j   a   b             i   j   a   b             i   j   a   b
 -----------------------------------------------------------------------------
 [  5   5  55  55]-0.22877 [  9   9  55  55]-0.22877 [  9   6  55  13] 0.16194
 [  6   9  13  55] 0.16194 [  6   5  56  55]-0.16194 [  5   6  55  56]-0.16194
 [  6   6  13  13]-0.15942 [  6   6  56  56]-0.15942 [  5   5  56  55]-0.07007
 [  5   5  55  56]-0.07007 [  9   9  56  55] 0.07007 [  9   9  55  56] 0.07007
 [  9   5  13  55]-0.07007 [  5   9  55  13]-0.07007 [  9   5  55  13]-0.07007
 -----------------------------------------------------------------------------
 Norm of T2AB vector (   506978 symmetry allowed elements):  0.6855282862.
 -----------------------------------------------------------------------------
 The total correlation energy is -1.160932905339 a.u.
 Resorts of amplitudes and integrals required   0.0 seconds.
 Starting iterative solution of the CC equations.
 The DIIS procedure is used to accelerate convergence.
 5 expansion vectors are used in the DIIS extrapolation.
 Convergence criterium is 10**(-6).
 Maximum number of iterations is 512.
 Iteration Nr. 1
 Generation of Intermediates required        3.6 seconds.
 Transformation of t(ab,ij) amplitudes required    1.0 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.1 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.5 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   5.2 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0003426014-0.0864837589    6        17
     T2        AB    0.0000007815 0.1567170426    5    5   55   55
 -------------------------------------------------------------------
 The total correlation energy is -0.810245426106 a.u.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.15671704E+00.
 Largest element of DIIS residual   :  0.15671704E+00.
 CPU: This iteration required        9.4 seconds.
 Iteration Nr. 2
 Generation of Intermediates required        1.4 seconds.
 Transformation of t(ab,ij) amplitudes required    0.8 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    1.9 seconds.
 Backtransformation of t(mu nu,ij) increments required    1.0 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   5.1 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0001899189 0.0459371548    6        17
     T2        AB    0.0000008081-0.1599759224    5    5   55   55
 -------------------------------------------------------------------
 The total correlation energy is -1.166228301339 a.u.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.15997592E+00.
 Largest element of DIIS residual   : -0.33613167E-01.
 CPU: This iteration required        6.6 seconds.
 Iteration Nr. 3
 Generation of Intermediates required        2.3 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.4 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.5 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000755079-0.0219785431    5        13
     T2        AB    0.0000001684-0.0269685560    9    9   55   55
 -------------------------------------------------------------------
 The total correlation energy is -1.037550247325 a.u.
 Convergence information after     3 iterations: 
 Largest element of residual vector : -0.26968556E-01.
 Largest element of DIIS residual   : -0.11663594E-01.
 CPU: This iteration required        7.3 seconds.
 Iteration Nr. 4
 Generation of Intermediates required        1.9 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    1.9 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.5 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.4 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000974083-0.0287167441    9        56
     T2        AB    0.0000000601-0.0094127580    5    5   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.037279153697 a.u.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.28716744E-01.
 Largest element of DIIS residual   : -0.17358478E-01.
 CPU: This iteration required        6.9 seconds.
 Iteration Nr. 5
 Generation of Intermediates required        1.7 seconds.
 Transformation of t(ab,ij) amplitudes required    0.3 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.1 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.3 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   3.9 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000595074-0.0175474769    9        56
     T2        AB    0.0000000534-0.0081531268    5    5   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.041793281195 a.u.
 Convergence information after     5 iterations: 
 Largest element of residual vector : -0.17547477E-01.
 Largest element of DIIS residual   : -0.74224960E-02.
 Largest T1 amplitudes for spin case AA:
    i       a                 i       a                 i       a    
 -----------------------------------------------------------------------------
 [  5      13    ]-0.18156 [  9      56    ]-0.18156 [  6      17    ]-0.07418
 [  9      58    ] 0.05741 [  5      16    ] 0.05741 [  8      56    ] 0.02876
 [  4      13    ] 0.02876 [ 10      91    ]-0.02720 [  5      18    ]-0.01939
 [  9      60    ]-0.01939 [  6      19    ] 0.01414 [ 12     113    ]-0.01372
 [ 11      92    ]-0.01372 [  6      26    ]-0.01255 [  9      66    ]-0.01237
 -----------------------------------------------------------------------------
 Norm of T1AA vector (      421 symmetry allowed elements):  0.2882771788.
 -----------------------------------------------------------------------------
 Largest T2 amplitudes for spin case AB:
        _       _                 _       _                 _       _
    i   j   a   b             i   j   a   b             i   j   a   b
 -----------------------------------------------------------------------------
 [  5   5  55  55]-0.18830 [  9   9  55  55]-0.18830 [  5   5  56  56]-0.14668
 [  9   9  13  13]-0.14668 [  6   6  13  13]-0.13543 [  6   6  56  56]-0.13543
 [  5   5  56  55]-0.12035 [  5   5  55  56]-0.12035 [  9   9  56  55] 0.12035
 [  9   9  55  56] 0.12035 [  9   5  13  55]-0.12035 [  5   9  55  13]-0.12035
 [  9   5  55  13]-0.12035 [  5   9  13  55]-0.12035 [  9   6  55  13] 0.11568
 -----------------------------------------------------------------------------
 Norm of T2AB vector (   506978 symmetry allowed elements):  0.7681471532.
 -----------------------------------------------------------------------------
 CPU: This iteration required        6.1 seconds.
 Iteration Nr. 6
 Generation of Intermediates required        1.4 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.5 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   5.3 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000511078-0.0150586204    9        56
     T2        AB    0.0000000256-0.0032011545    9    9   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.058114458390 a.u.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.15058620E-01.
 Largest element of DIIS residual   : -0.68343919E-02.
 CPU: This iteration required        6.8 seconds.
 Iteration Nr. 7
 Generation of Intermediates required        2.2 seconds.
 Transformation of t(ab,ij) amplitudes required    0.5 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.3 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.3 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.5 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000137274-0.0036979808    5        13
     T2        AB    0.0000000206-0.0030060067    5    5   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.060572778742 a.u.
 Convergence information after     7 iterations: 
 Largest element of residual vector : -0.36979808E-02.
 Largest element of DIIS residual   : -0.23317382E-02.
 CPU: This iteration required        6.9 seconds.
 Iteration Nr. 8
 Generation of Intermediates required        1.1 seconds.
 Transformation of t(ab,ij) amplitudes required    0.3 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.4 seconds.
 Backtransformation of t(mu nu,ij) increments required    1.2 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   5.0 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000057403-0.0013474554    9        56
     T2        AB    0.0000000137 0.0021045051    6    6   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.060493946892 a.u.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.21045051E-02.
 Largest element of DIIS residual   :  0.19829619E-02.
 CPU: This iteration required        6.2 seconds.
 Iteration Nr. 9
 Generation of Intermediates required        1.8 seconds.
 Transformation of t(ab,ij) amplitudes required    0.5 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    1.8 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.2 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000016104-0.0003688704    5        13
     T2        AB    0.0000000057-0.0006385667    9    9   55   55
 -------------------------------------------------------------------
 The total correlation energy is -1.063032405779 a.u.
 Convergence information after     9 iterations: 
 Largest element of residual vector : -0.63856670E-03.
 Largest element of DIIS residual   :  0.52628263E-03.
 CPU: This iteration required        6.1 seconds.
 Iteration Nr. 10
 Generation of Intermediates required        2.2 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.3 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.5 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000033784-0.0009804000    9        56
     T2        AB    0.0000000020 0.0002693886    9    9   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.062191251427 a.u.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.98040003E-03.
 Largest element of DIIS residual   :  0.28211702E-03.
 Largest T1 amplitudes for spin case AA:
    i       a                 i       a                 i       a    
 -----------------------------------------------------------------------------
 [  9      56    ]-0.23187 [  5      13    ]-0.23187 [  6      17    ]-0.07478
 [  9      58    ] 0.06012 [  5      16    ] 0.06012 [  8      56    ] 0.02801
 [  4      13    ] 0.02801 [ 10      91    ]-0.02629 [  9      60    ]-0.02219
 [  5      18    ]-0.02219 [  6      19    ] 0.01433 [ 11      92    ]-0.01314
 [ 12     113    ]-0.01314 [  9      66    ]-0.01286 [  5      25    ]-0.01286
 -----------------------------------------------------------------------------
 Norm of T1AA vector (      421 symmetry allowed elements):  0.3540348942.
 -----------------------------------------------------------------------------
 Largest T2 amplitudes for spin case AB:
        _       _                 _       _                 _       _
    i   j   a   b             i   j   a   b             i   j   a   b
 -----------------------------------------------------------------------------
 [  5   5  55  55]-0.18971 [  9   9  55  55]-0.18971 [  5   5  56  56]-0.16510
 [  9   9  13  13]-0.16510 [  6   6  13  13]-0.13827 [  6   6  56  56]-0.13827
 [  5   5  56  55]-0.13253 [  5   5  55  56]-0.13253 [  9   9  56  55] 0.13253
 [  9   9  55  56] 0.13253 [  9   5  13  55]-0.13253 [  5   9  55  13]-0.13253
 [  9   5  55  13]-0.13253 [  5   9  13  55]-0.13253 [  9   6  55  13] 0.11082
 -----------------------------------------------------------------------------
 Norm of T2AB vector (   506978 symmetry allowed elements):  0.8059282817.
 -----------------------------------------------------------------------------
 CPU: This iteration required        7.2 seconds.
 Iteration Nr. 11
 Generation of Intermediates required        2.7 seconds.
 Transformation of t(ab,ij) amplitudes required    0.3 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.3 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.3 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.5 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000003062-0.0000698986   10        91
     T2        AB    0.0000000013 0.0001946608    5    5   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.062410352825 a.u.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.19466075E-03.
 Largest element of DIIS residual   : -0.14552438E-03.
 CPU: This iteration required        7.4 seconds.
 Iteration Nr. 12
 Generation of Intermediates required        2.0 seconds.
 Transformation of t(ab,ij) amplitudes required    1.1 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.7 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   5.6 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000001488-0.0000344907    9        56
     T2        AB    0.0000000006 0.0001226790    9    9   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.062449667851 a.u.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.12267897E-03.
 Largest element of DIIS residual   :  0.85655012E-04.
 CPU: This iteration required        8.3 seconds.
 Iteration Nr. 13
 Generation of Intermediates required        1.5 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.4 seconds.
 Backtransformation of t(mu nu,ij) increments required    1.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   6.1 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000548 0.0000150339    9        56
     T2        AB    0.0000000003 0.0000400546    5    5   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.062441027500 a.u.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.40054580E-04.
 Largest element of DIIS residual   :  0.19872672E-04.
 CPU: This iteration required        8.1 seconds.
 Iteration Nr. 14
 Generation of Intermediates required        1.3 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.6 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.8 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000149-0.0000027042    6        17
     T2        AB    0.0000000001 0.0000178803    9    9   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.062434451194 a.u.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.17880323E-04.
 Largest element of DIIS residual   :  0.96340793E-05.
 CPU: This iteration required        6.6 seconds.
 Iteration Nr. 15
 Generation of Intermediates required        1.3 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.6 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.8 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000121 0.0000024357   10        91
     T2        AB    0.0000000000 0.0000065209   12   12   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.062434947455 a.u.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.65209217E-05.
 Largest element of DIIS residual   :  0.63666354E-05.
 Largest T1 amplitudes for spin case AA:
    i       a                 i       a                 i       a    
 -----------------------------------------------------------------------------
 [  9      56    ]-0.23178 [  5      13    ]-0.23178 [  6      17    ]-0.07479
 [  9      58    ] 0.06014 [  5      16    ] 0.06014 [  8      56    ] 0.02799
 [  4      13    ] 0.02799 [ 10      91    ]-0.02639 [  9      60    ]-0.02218
 [  5      18    ]-0.02218 [  6      19    ] 0.01432 [ 11      92    ]-0.01318
 [ 12     113    ]-0.01318 [  9      66    ]-0.01287 [  5      25    ]-0.01287
 -----------------------------------------------------------------------------
 Norm of T1AA vector (      421 symmetry allowed elements):  0.3539271613.
 -----------------------------------------------------------------------------
 Largest T2 amplitudes for spin case AB:
        _       _                 _       _                 _       _
    i   j   a   b             i   j   a   b             i   j   a   b
 -----------------------------------------------------------------------------
 [  5   5  55  55]-0.18960 [  9   9  55  55]-0.18960 [  5   5  56  56]-0.16453
 [  9   9  13  13]-0.16453 [  6   6  13  13]-0.13806 [  6   6  56  56]-0.13806
 [  5   5  56  55]-0.13235 [  5   5  55  56]-0.13235 [  9   9  56  55] 0.13235
 [  9   9  55  56] 0.13235 [  9   5  13  55]-0.13235 [  5   9  55  13]-0.13235
 [  9   5  55  13]-0.13235 [  5   9  13  55]-0.13235 [  9   6  55  13] 0.11069
 -----------------------------------------------------------------------------
 Norm of T2AB vector (   506978 symmetry allowed elements):  0.8048915038.
 -----------------------------------------------------------------------------
 CPU: This iteration required        6.7 seconds.
 Iteration Nr. 16
 Generation of Intermediates required        2.5 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.0 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.0 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000136-0.0000039998    9        56
     T2        AB    0.0000000000 0.0000054439   11   11   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.062431660425 a.u.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.54438677E-05.
 Largest element of DIIS residual   :  0.46431114E-05.
 CPU: This iteration required        6.6 seconds.
 Iteration Nr. 17
 Generation of Intermediates required        2.1 seconds.
 Transformation of t(ab,ij) amplitudes required    0.7 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    1.9 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.6 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.5 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000026-0.0000007422    5        13
     T2        AB    0.0000000000 0.0000035749   12   12   56   56
 -------------------------------------------------------------------
 The total correlation energy is -1.062432275005 a.u.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.35749011E-05.
 Largest element of DIIS residual   :  0.22412409E-05.
 CPU: This iteration required        6.8 seconds.
 Iteration Nr. 18
 Generation of Intermediates required        1.9 seconds.
 Transformation of t(ab,ij) amplitudes required    0.5 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.3 seconds.
 Backtransformation of t(mu nu,ij) increments required    1.1 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   6.1 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000159-0.0000046659    9        56
     T2        AB    0.0000000000 0.0000017605   11   11   13   13
 -------------------------------------------------------------------
 The total correlation energy is -1.062433078263 a.u.
 Convergence information after    18 iterations: 
 Largest element of residual vector : -0.46659283E-05.
 Largest element of DIIS residual   : -0.15436048E-05.
 CPU: This iteration required        8.7 seconds.
 Iteration Nr. 19
 Generation of Intermediates required        1.5 seconds.
 Transformation of t(ab,ij) amplitudes required    0.4 seconds.
 Contraction of t(mu nu,ij) with AO integrals required    2.7 seconds.
 Backtransformation of t(mu nu,ij) increments required    0.4 seconds.
 Construction of Hbar(ab,ij) and Hbar(a,i) required   4.6 seconds.
 Amplitude changes are:
 -------------------------------------------------------------------
              Spin      RMS          Max.      Max. change for
  Amplitude   Case     Change       Change       i    j    a    b
 -------------------------------------------------------------------
     T1        AA    0.0000000039-0.0000011173    5        13
     T2        AB    0.0000000000 0.0000008477    5    5   55   55
 -------------------------------------------------------------------
 The total correlation energy is -1.062432977670 a.u.
 Convergence information after    19 iterations: 
 Largest element of residual vector : -0.11172779E-05.
 Largest element of DIIS residual   :  0.71859945E-06.
 Amplitude equations converged in    19 iterations.
 The total correlation energy is -1.062433359935 a.u.
 Summary of iterative solution of CC equations 
 -----------------------------------------------------------
                 Correlation           Total
  Iteration        Energy              Energy
 -----------------------------------------------------------
      0     -1.1609329053390720  -225.079819055611   DIIS 
      1     -0.8102454261064178  -224.729131576378   DIIS 
      2     -1.1662283013393913  -225.085114451611   DIIS 
      3     -1.0375502473252300  -224.956436397597   DIIS 
      4     -1.0372791536968415  -224.956165303969   DIIS 
      5     -1.0417932811949464  -224.960679431467   DIIS 
      6     -1.0581144583901709  -224.977000608662   DIIS 
      7     -1.0605727787421861  -224.979458929014   DIIS 
      8     -1.0604939468916068  -224.979380097164   DIIS 
      9     -1.0630324057787146  -224.981918556051   DIIS 
     10     -1.0621912514273357  -224.981077401699   DIIS 
     11     -1.0624103528245392  -224.981296503097   DIIS 
     12     -1.0624496678514681  -224.981335818124   DIIS 
     13     -1.0624410274999019  -224.981327177772   DIIS 
     14     -1.0624344511936055  -224.981320601466   DIIS 
     15     -1.0624349474547103  -224.981321097727   DIIS 
     16     -1.0624316604254125  -224.981317810697   DIIS 
     17     -1.0624322750051212  -224.981318425277   DIIS 
     18     -1.0624330782631732  -224.981319228535   DIIS 
     19     -1.0624333599346862  -224.981319510207   DIIS 
 -----------------------------------------------------------
 A miracle come to pass. The CC iterations have converged.
 
 
 
 Non-iterative perturbative treatment of triple
 excitations using the CCSD(T) method:
 
--------------------------------------------------------------------------------
  CCSD energy                             -224.981319510207
--------------------------------------------------------------------------------
  CCSD(T) energy                    -225.108089750574
--------------------------------------------------------------------------------
  @CHECKOUT-I, Total execution time :     724.1000 seconds.
              167.00 seconds walltime passed
 --executable xecc finished with status            0
 --invoking executable xlcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
 Lambda equations are solved for CCSD(T)
 AO based algorithm is used. 
 The total correlation energy is -1.060628356556 a.u.
 Starting iterative solution of the Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 5 expansion vectors are used in the DIIS extrapolation.
 Convergence criterium is 10**(-6).
 Maximum number of iterations is 512.
 The total correlation energy is -0.992619087598 a.u.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.75529895E-01.
 Largest element of DIIS residual   :  0.75529895E-01.
 The total correlation energy is -0.970630829918 a.u.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.75400399E-01.
 Largest element of DIIS residual   :  0.46869894E-01.
 The total correlation energy is -0.964193671562 a.u.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.27284446E-01.
 Largest element of DIIS residual   :  0.22059676E-01.
 The total correlation energy is -0.949113508573 a.u.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.18514375E-01.
 Largest element of DIIS residual   : -0.15204658E-01.
 The total correlation energy is -0.930050838179 a.u.
 Convergence information after     5 iterations: 
 Largest element of residual vector : -0.12881737E-01.
 Largest element of DIIS residual   : -0.11367923E-01.
 The total correlation energy is -0.930737280231 a.u.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.89048701E-02.
 Largest element of DIIS residual   : -0.45834465E-02.
 The total correlation energy is -0.914853432936 a.u.
 Convergence information after     7 iterations: 
 Largest element of residual vector : -0.46846183E-02.
 Largest element of DIIS residual   :  0.25590110E-02.
 The total correlation energy is -0.914620289570 a.u.
 Convergence information after     8 iterations: 
 Largest element of residual vector : -0.25026530E-02.
 Largest element of DIIS residual   : -0.17637316E-02.
 The total correlation energy is -0.913504352341 a.u.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.10575463E-02.
 Largest element of DIIS residual   : -0.65668963E-03.
 The total correlation energy is -0.913301503754 a.u.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.87283652E-03.
 Largest element of DIIS residual   : -0.39776778E-03.
 The total correlation energy is -0.913020862305 a.u.
 Convergence information after    11 iterations: 
 Largest element of residual vector : -0.29784631E-03.
 Largest element of DIIS residual   : -0.27009392E-03.
 The total correlation energy is -0.913084729497 a.u.
 Convergence information after    12 iterations: 
 Largest element of residual vector : -0.17022904E-03.
 Largest element of DIIS residual   : -0.14003501E-03.
 The total correlation energy is -0.912935244996 a.u.
 Convergence information after    13 iterations: 
 Largest element of residual vector : -0.99845244E-04.
 Largest element of DIIS residual   : -0.45227848E-04.
 The total correlation energy is -0.912942901454 a.u.
 Convergence information after    14 iterations: 
 Largest element of residual vector : -0.50823004E-04.
 Largest element of DIIS residual   : -0.19785461E-04.
 The total correlation energy is -0.912938448075 a.u.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.12840977E-04.
 Largest element of DIIS residual   : -0.98699727E-05.
 The total correlation energy is -0.912934970573 a.u.
 Convergence information after    16 iterations: 
 Largest element of residual vector : -0.16738506E-04.
 Largest element of DIIS residual   : -0.11874434E-04.
 The total correlation energy is -0.912929685579 a.u.
 Convergence information after    17 iterations: 
 Largest element of residual vector : -0.51589082E-05.
 Largest element of DIIS residual   : -0.59229103E-05.
 The total correlation energy is -0.912928333387 a.u.
 Convergence information after    18 iterations: 
 Largest element of residual vector : -0.79689414E-05.
 Largest element of DIIS residual   : -0.26919481E-05.
 The total correlation energy is -0.912915394054 a.u.
 Convergence information after    19 iterations: 
 Largest element of residual vector : -0.46605139E-05.
 Largest element of DIIS residual   :  0.20244956E-05.
 The total correlation energy is -0.912916426422 a.u.
 Convergence information after    20 iterations: 
 Largest element of residual vector : -0.95980954E-06.
 Largest element of DIIS residual   : -0.91565194E-06.
 Amplitude equations converged in    20 iterations.
 The total correlation energy is -0.912915385644 a.u.
 Summary of iterative solution of CC equations 
 -----------------------------------------------------------
                 Correlation           Total
  Iteration        Energy              Energy
 -----------------------------------------------------------
      0     -1.0606283565558663  -224.979514506828   DIIS 
      1     -0.9926190875976292  -224.911505237870   DIIS 
      2     -0.9706308299178537  -224.889516980190   DIIS 
      3     -0.9641936715621623  -224.883079821834   DIIS 
      4     -0.9491135085728735  -224.867999658845   DIIS 
      5     -0.9300508381790440  -224.848936988451   DIIS 
      6     -0.9307372802313113  -224.849623430503   DIIS 
      7     -0.9148534329356999  -224.833739583208   DIIS 
      8     -0.9146202895700488  -224.833506439842   DIIS 
      9     -0.9135043523405114  -224.832390502613   DIIS 
     10     -0.9133015037539193  -224.832187654026   DIIS 
     11     -0.9130208623045010  -224.831907012577   DIIS 
     12     -0.9130847294968631  -224.831970879769   DIIS 
     13     -0.9129352449961513  -224.831821395268   DIIS 
     14     -0.9129429014539876  -224.831829051726   DIIS 
     15     -0.9129384480753231  -224.831824598347   DIIS 
     16     -0.9129349705728173  -224.831821120845   DIIS 
     17     -0.9129296855793981  -224.831815835851   DIIS 
     18     -0.9129283333872119  -224.831814483659   DIIS 
     19     -0.9129153940539809  -224.831801544326   DIIS 
     20     -0.9129153856439265  -224.831801535916   DIIS 
 -----------------------------------------------------------
 A miracle come to pass. The CC iterations have converged.
  @CHECKOUT-I, Total execution time :     211.6900 seconds.
               82.50 seconds walltime passed
 --executable xlcc finished with status            0
 --invoking executable xdens
  @GETMEM-I,   Allocated    1907 MB of main memory.
  CCSD(T) density and intermediates are calculated.
  The perturbed orbitals are chosen canonical.
  Direct algorithm used for all contributions involving G(AB,CD).
  W(abef) AB contribution =  0.4478794922 a.u.
  W(abef) AB contribution =  0.7910456530 a.u.
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.300001144409180     
  processed                 794710  ao basis integrals from 
                  1325  buffers.
 Total CPU time :   0.709999084472656     
  processed                2642572  ao basis integrals from 
                  4405  buffers.
 Total CPU time :   0.330001831054688     
  processed                1431890  ao basis integrals from 
                  2387  buffers.
 Total CPU time :   0.509998321533203     
  processed                1789438  ao basis integrals from 
                  2983  buffers.
  The iterative expansion of D(ai) converged after  18 iterations.
  ----------------------------------------------------------------------
                 Natural orbital occupation numbers
  ----------------------------------------------------------------------
  1.99895  1.99895  1.99895  1.97875  1.97513  1.97513  1.97380  1.96467
  1.96467  1.49354  1.30718  1.30718  0.62575  0.62141  0.62141  0.01980
  0.01316  0.01316  0.01248  0.00959  0.00855  0.00855  0.00601  0.00601
  0.00557  0.00547  0.00547  0.00526  0.00521  0.00521  0.00518  0.00518
  0.00472  0.00446  0.00446  0.00441  0.00387  0.00321  0.00321  0.00277
  0.00277  0.00276  0.00110  0.00087  0.00087  0.00057  0.00053  0.00053
  0.00052  0.00050  0.00050  0.00043  0.00042  0.00041  0.00041  0.00040
  0.00040  0.00039  0.00034  0.00034  0.00034  0.00034  0.00034  0.00031
  0.00031  0.00031  0.00031  0.00029  0.00029  0.00028  0.00028  0.00028
  0.00026  0.00023  0.00023  0.00023  0.00023  0.00022  0.00022  0.00017
  0.00017  0.00015  0.00015  0.00015  0.00015  0.00014  0.00014  0.00014
  0.00014  0.00013  0.00013  0.00013  0.00012  0.00012  0.00011  0.00011
  0.00011  0.00009  0.00009  0.00008  0.00008  0.00008  0.00001  0.00001
  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001
  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001
  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001  0.00001
  0.00001
  Trace of density matrix :  24.0000000000.
  ----------------------------------------------------------------------
  Density calculation successfully completed.
  @CHECKOUT-I, Total execution time :      34.5900 seconds.
               14.88 seconds walltime passed
 --executable xdens finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 1e integral derivatives required    0.40 seconds.
  Evaluation of 2el integral derivatives
  Evaluation of 2e integral derivatives required  127.19 seconds.
  @CHECKOUT-I, Total execution time :     127.6700 seconds.
               53.25 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xcphf
  @GETMEM-I,   Allocated    1907 MB of main memory.
 Coupled-perturbed HF (CPHF) equations 
 are solved for RHF-CC/MBPT hessian and dipole derivatives.
  relativistic is                      4
  relativistic is                      4
  relativistic is                      3
  relativistic is                      1
  efields on                     4
  efields on                     3
  efields on                     4
 There are 4 perturbations within irrep 1.
 CPHF converged after  24 iterations.
  Calculation of total derivative of f                     4
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   2[1]
  (U[ij] element of     0.30507D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[1]
  (U[ij] element of    -0.30507D+03 is above threshold)
  uij elements
-0.0000391 -0.0000197  0.0000505  0.0000426 -0.0000512 -0.0003520 -0.0000197
 0.0000096  0.0000465  0.0000094 -0.0000113  0.0001117  0.0060058  0.0022402
-0.0564477 -0.0739616  0.0229346  0.0689027 -0.0021021 -0.0003104  0.1146507
-0.0046012 -0.0620939 -0.0420359  0.0062809  0.0099460 -0.0719143  0.1662784
-0.0653673  1.0136659  0.0161417  0.0066401 -0.2057908  0.1037137 -1.0007652
-0.0411087  0.0000991  0.0006997 -0.0001649  0.0047304  0.0470348 -0.0128818
 0.0023019  0.0351523  0.0114841 -0.0382678 -0.2233147  0.1947936 -0.0001423
 0.0420975
  canonical perturbed fock matrix
 0.0071416  0.0424212  0.0000000  0.0000000  0.0000000  0.0000000  0.0424212
-0.0227604  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0825275  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0190085  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.1909732  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.1281550  0.0372460  0.0000000  0.0000000  0.0000000  0.0689907  0.0000000
 0.0000000  0.0000000  0.1008579 -0.0346111  0.0000000  0.0000000 -0.0136866
 0.0596524
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   2[1]
  (U[ij] element of     0.17613D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[1]
  (U[ij] element of    -0.17613D+03 is above threshold)
  uij elements
 0.0000226 -0.0000114 -0.0000291  0.0000246 -0.0000296  0.0002033 -0.0000114
-0.0000572  0.0000269 -0.0004040  0.0000952  0.0000645 -0.0034675  0.0012934
 0.0325901 -0.0427017  0.0132413 -0.0397810 -0.0012137 -0.0027311  0.0661936
-0.0271555  0.0074373 -0.0242694  0.0036263 -0.0013290 -0.0415197 -0.0202952
-0.0066303  0.5852403 -0.0093194  0.0038337  0.1188134  0.0598792 -0.5777920
 0.0237341 -0.0000056 -0.0000054  0.0000065  0.0001792  0.0026565  0.0358499
-0.0057423 -0.0960009  0.0377398  0.0220939 -0.1289308  0.1124642 -0.0243050
 0.0000821
  canonical perturbed fock matrix
-0.0041232  0.0244919  0.0000000  0.0000000  0.0000000  0.0000000  0.0244919
-0.0215040  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0476473  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0398318  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0582303  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0739903  0.0131407  0.0000000  0.0000000  0.0000000  0.0109746  0.0000000
 0.0000000  0.0000000  0.1102584  0.0199827  0.0000000  0.0000000 -0.0344403
 0.0079020
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   2[1]
  (U[ij] element of    -0.17613D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[1]
  (U[ij] element of     0.17613D+03 is above threshold)
  uij elements
-0.0000226  0.0000114  0.0000291 -0.0000246  0.0000296 -0.0002033  0.0000114
 0.0000572 -0.0000269  0.0004040 -0.0000952 -0.0000645  0.0034675 -0.0012934
-0.0325901  0.0427017 -0.0132413  0.0397810  0.0012137  0.0027311 -0.0661936
 0.0271555 -0.0074373  0.0242694 -0.0036263  0.0013290  0.0415197  0.0202952
 0.0066303 -0.5852403  0.0093194 -0.0038337 -0.1188134 -0.0598792  0.5777920
-0.0237341  0.0000056  0.0000054 -0.0000065 -0.0001792 -0.0026565 -0.0358499
 0.0057423  0.0960009 -0.0377398 -0.0220939  0.1289308 -0.1124642  0.0243050
-0.0000821
  canonical perturbed fock matrix
 0.0041232 -0.0244919  0.0000000  0.0000000  0.0000000  0.0000000 -0.0244919
 0.0215040  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0476473  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0398318  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0582303  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.0739903 -0.0131407  0.0000000  0.0000000  0.0000000 -0.0109746  0.0000000
 0.0000000  0.0000000 -0.1102584 -0.0199827  0.0000000  0.0000000  0.0344403
-0.0079020
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   2[1]
  (U[ij] element of     0.84400D+04 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[1]
  (U[ij] element of    -0.84400D+04 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   5[1] ;   6[1]
  (U[ij] element of     0.37099D+02 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   6[1] ;   5[1]
  (U[ij] element of    -0.37099D+02 is above threshold)
  uij elements
 0.0000000  0.0000000  0.0000000  0.0040212 -0.0005108  0.0000000  0.0000000
 0.0000000 -0.0038743 -0.0027887 -0.0005669  0.0003880  0.0000000  0.0038743
 0.0000000  4.6851215  0.1951591  0.0000000 -0.0040212  0.0027887 -4.6851215
 0.0000000 -0.1766537  0.1928998  0.0005108  0.0005669 -0.1951591  0.1766537
 0.0000000  0.0000000  0.0000000 -0.0003880  0.0000000 -0.1928998  0.0000000
 0.0000000  0.0000000  0.0027887  0.0005669 -0.0027887  0.0000000  0.1766537
-0.0005669 -0.1766537  0.0000000  0.0000000 ********** 12.9063366  0.0000000
 0.0000000
  canonical perturbed fock matrix
 0.0000003  1.1736211  0.0000000  0.0000000  0.0000000  0.0000000  1.1736211
-0.8298550  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
-0.3173710  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0988354  0.2938945  0.0000000  0.0000000  0.0000000  0.0000000  0.2938945
 0.0000000  0.8298547  0.0000000  0.0000000  0.0000000  0.3173710  0.0000000
 0.0000000  0.0000000 -0.0988354  0.0000000  0.0000000  0.0000000 -0.4669043
 0.4669043
 There are 4 perturbations within irrep 2.
 CPHF converged after  23 iterations.
  Calculation of total derivative of f                     4
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   1[2]
  (U[ij] element of     0.17613D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   1[2] ;   1[1]
  (U[ij] element of    -0.17613D+03 is above threshold)
  Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[2] ;   2[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   4[1] ;   2[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[2] ;   4[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   5[1] ;   3[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   3[2] ;   5[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[3] ;   1[4]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[4] ;   2[3]
  (Eigenvalue difference is below threshold)
  uij elements
-0.0000114  0.0000246 -0.0000296  0.0000258  0.0002380 -0.0001486  0.0012934
-0.0427017  0.0132413  0.0014079  0.0149060  0.0183440 -0.0016574 -0.0264257
 0.0221851  0.0038337  0.0598792 -0.5777920 -0.0000114  0.0000258  0.0000269
 0.0001606  0.0000599  0.0000645 -0.0012137  0.0015025  0.0661936  0.0149060
 0.0100687 -0.0242694  0.0036263 -0.0027559 -0.0415197 -0.0492800  0.0221851
 0.5852403 -0.1289308  0.0121936  0.1124642  0.0121936
  canonical perturbed fock matrix
 0.0244919  0.0000000  0.0000000  0.0173223  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0254032  0.0000000  0.0000000  0.0000000
 0.0842444  0.0000000  0.0000000  0.0000000  0.0244919  0.0173223  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0254032
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0842444
 0.0000000  0.0000000  0.0211712  0.0000000  0.0211712
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   1[2]
  (U[ij] element of    -0.30507D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   1[2] ;   1[1]
  (U[ij] element of     0.30507D+03 is above threshold)
  Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[2] ;   2[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   4[1] ;   2[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[2] ;   4[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   5[1] ;   3[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   3[2] ;   5[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[3] ;   1[4]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[4] ;   2[3]
  (Eigenvalue difference is below threshold)
  uij elements
 0.0000197 -0.0000426  0.0000512 -0.0000447 -0.0002782 -0.0001038 -0.0022402
 0.0739616 -0.0229346 -0.0026023 -0.0258180 -0.0174395  0.0047734  0.0853554
-0.0384257 -0.0066401 -0.1037137  1.0007652  0.0000197 -0.0000447 -0.0000465
-0.0004122  0.0002573 -0.0001117  0.0021021 -0.0024385 -0.1146507 -0.0258180
-0.0317727  0.0420359 -0.0062809  0.0028707  0.0719143  0.0457707 -0.0384257
-1.0136659  0.2233147 -0.0211199 -0.1947936 -0.0211199
  canonical perturbed fock matrix
-0.0424212  0.0000000  0.0000000 -0.0300032  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000 -0.0439996  0.0000000  0.0000000  0.0000000
-0.1459156  0.0000000  0.0000000  0.0000000 -0.0424212 -0.0300032  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000 -0.0439996
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000 -0.1459156
 0.0000000  0.0000000 -0.0366695  0.0000000 -0.0366695
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   1[2]
  (U[ij] element of    -0.17613D+03 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   1[2] ;   1[1]
  (U[ij] element of     0.17613D+03 is above threshold)
  Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[2] ;   2[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   4[1] ;   2[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[2] ;   4[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   5[1] ;   3[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   3[2] ;   5[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[3] ;   1[4]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[4] ;   2[3]
  (Eigenvalue difference is below threshold)
  uij elements
 0.0000114 -0.0000246  0.0000296 -0.0000258 -0.0002380  0.0001486 -0.0012934
 0.0427017 -0.0132413 -0.0014079 -0.0149060 -0.0183440  0.0016574  0.0264257
-0.0221851 -0.0038337 -0.0598792  0.5777920  0.0000114 -0.0000258 -0.0000269
-0.0001606 -0.0000599 -0.0000645  0.0012137 -0.0015025 -0.0661936 -0.0149060
-0.0100687  0.0242694 -0.0036263  0.0027559  0.0415197  0.0492800 -0.0221851
-0.5852403  0.1289308 -0.0121936 -0.1124642 -0.0121936
  canonical perturbed fock matrix
-0.0244919  0.0000000  0.0000000 -0.0173223  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000 -0.0254032  0.0000000  0.0000000  0.0000000
-0.0842444  0.0000000  0.0000000  0.0000000 -0.0244919 -0.0173223  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000 -0.0254032
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000 -0.0842444
 0.0000000  0.0000000 -0.0211712  0.0000000 -0.0211712
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
   Perturbed canonical restriction dropped for orbital pair   1[1] ;   1[2]
  (U[ij] element of    -0.84400D+04 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   1[2] ;   1[1]
  (U[ij] element of     0.84400D+04 is above threshold)
  Perturbed canonical restriction dropped for orbital pair   2[1] ;   1[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[2] ;   2[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   4[1] ;   2[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   2[2] ;   4[1]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   5[1] ;   3[2]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   3[2] ;   5[1]
  (Eigenvalue difference is below threshold)
   Perturbed canonical restriction dropped for orbital pair   6[1] ;   3[2]
  (U[ij] element of     0.37099D+02 is above threshold)
   Perturbed canonical restriction dropped for orbital pair   3[2] ;   6[1]
  (U[ij] element of    -0.37099D+02 is above threshold)
  Perturbed canonical restriction dropped for orbital pair   2[3] ;   1[4]
  (Eigenvalue difference is below threshold)
  Perturbed canonical restriction dropped for orbital pair   1[4] ;   2[3]
  (Eigenvalue difference is below threshold)
  uij elements
 0.0000000 -0.0040212  0.0005108  0.0000000 -0.0027887 -0.0005669 -0.0038743
-4.6851215 -0.1951591  0.0027887  0.0000000 -0.1766537  0.0005669  0.1766537
 0.0000000  0.0003880  0.1928998  0.0000000  0.0000000  0.0000000  0.0038743
-0.0027887 -0.0005669 -0.0003880  0.0040212  0.0027887  4.6851215  0.0000000
-0.1766537 -0.1928998 -0.0005108  0.0005669  0.1951591  0.1766537  0.0000000
 0.0000000 12.9063366  0.0000000 **********  0.0000000
  canonical perturbed fock matrix
-1.1736213  0.0000000  0.0000000 -0.8298546  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000 -0.3173710  0.0000000  0.0000000  0.0000000
 0.0988354  0.0000000  0.0000000 -0.2938945 -1.1736213 -0.8298546  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000 -0.3173710
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0988354
-0.2938945  0.0000000 -0.4669043  0.0000000 -0.4669043
 There are 3 perturbations within irrep 3.
 CPHF converged after  33 iterations.
  Calculation of total derivative of f                     3
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
  uij elements
 0.0000000 -0.0000692 -0.0002066  0.0000759  0.0000000  0.0091197  0.0183617
 0.0000559 -0.1391723 -0.1634105  0.0000000  0.1758033 -0.0000759 -0.0000559
 0.1634105  0.0000000 -0.0020442  0.0000000 -0.0466603  0.1347836  0.0000000
 0.0023073 -0.0000551 -0.0422445 -0.0011829  0.1883132 -0.2221239  0.0000551
 0.0011829 -0.1883132
  canonical perturbed fock matrix
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
  uij elements
 0.0000000  0.0000692  0.0002066 -0.0000759  0.0000000 -0.0091197 -0.0183617
-0.0000559  0.1391723  0.1634105  0.0000000 -0.1758033  0.0000759  0.0000559
-0.1634105  0.0000000  0.0020442  0.0000000  0.0466603 -0.1347836  0.0000000
-0.0023073  0.0000551  0.0422445  0.0011829 -0.1883132  0.2221239 -0.0000551
-0.0011829  0.1883132
  canonical perturbed fock matrix
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
  uij elements
 0.0034197  0.0000000  0.0000000  0.0034672 -0.6441581  0.0000000  0.0000000
 0.6301810  0.0000000 -0.3361146 -0.8107661  0.0000000  0.0034672  0.6301810
-0.3361146 -0.0034197  0.0000000  0.6441581  0.0000000  0.0000000  0.8107661
 0.0000000 -0.0034672  0.0000000 -0.6301810  0.3361146  0.0000000 -0.0034672
-0.6301810  0.3361146
  canonical perturbed fock matrix
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000
 There is 1 perturbation within irrep 4.
 CPHF converged after  19 iterations.
  Calculation of total derivative of f                     1
  Tolerances in treatment of perturbed canonical orbitals:
     Tol1:    0.00001000 Tol2:   25.00000000
  uij elements
-0.0001198 -0.0001315  0.0157958 -0.0000969  0.2830353  0.3045002 -0.0003579
-0.0001315  0.0318035 -0.0000969 -0.2410535  0.2830353 -0.0035407 -0.0808180
 0.2334521  0.0000954  0.0020489 -0.3261681  0.0039963  0.0000954 -0.0731696
 0.0020489 -0.3261681 -0.3847298
  canonical perturbed fock matrix
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 0.0000000  0.0000000  0.0000000

                     SCF static dipole polarizability
                     --------------------------------

                         Ex          Ey          Ez

            Ex      38.664402    0.000000    0.000000
            Ey       0.000000    6.932494    0.000000
            Ez       0.000000    0.000000   38.664402


  There are                     52  special pairs.
  @CHECKOUT-I, Total execution time :       3.1000 seconds.
                3.38 seconds walltime passed
 --executable xcphf finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.810001373291016     
 processed     774011 ao basis integrals from        190 buffers 
 Total CPU time :   0.380001068115234     
 processed    1396869 ao basis integrals from        342 buffers 
 Total CPU time :   0.680000305175781     
 processed    2562605 ao basis integrals from        626 buffers 
 Total CPU time :   0.389999389648438     
 processed    1736921 ao basis integrals from        425 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.180000305175781     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.680000305175781     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.340000152587891     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.379997253417969     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :    1.18000030517578     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.690002441406250     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.340003967285156     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.419998168945312     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.340003967285156     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.689994812011719     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.340003967285156     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.379997253417969     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIII integral derivatives.
 1 pass through the AO integral derivative file was needed.
    774011 AO integral derivatives were read from file DIIII.
 Transformation of first index required    0.2 seconds.
 Transformation of remaining indices required    2.8 seconds.
    854515 MO integral derivatives were written to file DERINT.
 Transformation of DIIJJ integral derivatives.
 1 pass through the AO integral derivative file was needed.
   1396869 AO integral derivatives were read from file DIIJJ.
 Transformation of first index required    0.3 seconds.
 Transformation of remaining indices required    1.8 seconds.
   1328860 MO integral derivatives were written to file DERINT.
 Transformation of DIJIJ integral derivatives.
 1 pass through the AO integral derivative file was needed.
   2562605 AO integral derivatives were read from file DIJIJ.
 Transformation of first index required    0.7 seconds.
 Transformation of remaining indices required    3.0 seconds.
   2657720 MO integral derivatives were written to file DERINT.
 Transformation of DIJKL integral derivatives.
 1 pass through the AO integral derivative file was needed.
   1736921 AO integral derivatives were read from file DIJKL.
 Transformation of first index required    0.4 seconds.
 Transformation of remaining indices required    1.0 seconds.
   1633392 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   0.5 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   0.8 seconds.
 Tranformation of remaining (unperturbed) indices required   0.8 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   1.3 seconds.
 Tranformation of remaining (unperturbed) indices required   2.0 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.8 seconds.
 Tranformation of remaining (unperturbed) indices required   2.2 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 1, perturbation   1)
        First derivative of the wavefunction is calculated
             (Symmetry block 1, perturbation   1)
 Resorts of perturbed amplitudes and integrals required   0.2 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  39.3 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.55004305E+00.
 Largest element of DIIS residual   :  0.55004305E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.67977305E+00.
 Largest element of DIIS residual   :  0.83182775E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.54200795E-01.
 Largest element of DIIS residual   :  0.57655060E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.45524783E-01.
 Largest element of DIIS residual   :  0.28257367E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.21128647E-01.
 Largest element of DIIS residual   :  0.14054874E-01.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.11600085E-01.
 Largest element of DIIS residual   :  0.11277924E-01.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.76779813E-02.
 Largest element of DIIS residual   :  0.56189567E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.55209170E-02.
 Largest element of DIIS residual   :  0.37891266E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.23357452E-02.
 Largest element of DIIS residual   :  0.14584424E-02.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.16176621E-02.
 Largest element of DIIS residual   :  0.68534902E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.56790466E-03.
 Largest element of DIIS residual   : -0.45656654E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.30601682E-03.
 Largest element of DIIS residual   :  0.23761346E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.16907924E-03.
 Largest element of DIIS residual   :  0.13037466E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.78782634E-04.
 Largest element of DIIS residual   :  0.69633829E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.47306111E-04.
 Largest element of DIIS residual   :  0.31050775E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.20635355E-04.
 Largest element of DIIS residual   :  0.18469138E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.17164480E-04.
 Largest element of DIIS residual   :  0.68079577E-05.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.76059024E-05.
 Largest element of DIIS residual   :  0.32659288E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector : -0.61552767E-05.
 Largest element of DIIS residual   : -0.44684284E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.24224927E-05.
 Largest element of DIIS residual   : -0.15079789E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector : -0.21346568E-05.
 Largest element of DIIS residual   : -0.12347581E-05.
 Convergence information after    22 iterations: 
 Largest element of residual vector : -0.87866381E-06.
 Largest element of DIIS residual   : -0.73737612E-06.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.45709429E-06.
 Largest element of DIIS residual   : -0.44846416E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.32978630E-06.
 Largest element of DIIS residual   : -0.33092880E-06.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.18953907E-06.
 Largest element of DIIS residual   : -0.12250122E-06.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.69209013E-07.
 Largest element of DIIS residual   : -0.87976484E-07.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.90219198E-07.
 Largest element of DIIS residual   : -0.75957663E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.44752120E-07.
 Largest element of DIIS residual   : -0.37684196E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.45526120E-07.
 Largest element of DIIS residual   : -0.27867171E-07.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.22278745E-07.
 Largest element of DIIS residual   : -0.15040604E-07.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.17722355E-07.
 Largest element of DIIS residual   : -0.83316484E-08.
 Perturbed amplitude equations converged in    31 iterations.
  Dominant contributions to perturbed wavefunction:
    9    0   55    0  -0.5237974695 AA  
    6    0   13    0  -0.4066989440 AA  
    9    0   56    0   0.3722976386 AA  
    5    0   13    0   0.3675298840 AA  
    9    9   13   13   0.3471673987 ABAB
    6    6   56   56   0.3209644079 ABAB
    5    5   55   55   0.3127666825 ABAB
    6    5   55   56   0.2853149442 ABAB
    5    6   56   55   0.2853149442 ABAB
    9    5   55   13   0.2278347298 ABAB
    5    9   13   55   0.2278347298 ABAB
    6    5   56   55   0.2072032965 ABAB
    5    6   55   56   0.2072032965 ABAB
    5    5   13   13   0.1950727571 ABAB
    6    5   55   55   0.1834374234 ABAB
    5    6   55   55   0.1834374234 ABAB
    6    6   13   13  -0.1761070668 ABAB
    6    6   56   55   0.1756716444 ABAB
    6    6   55   56   0.1756716444 ABAB
    9    6   56   13   0.1714102981 ABAB
  Total CCSD gradient is    0.141498423768780.
  norm of converged amps    1.19366395374523     
  @GTSPECIN-I, Orbital   1 is mixed with   1 degenerate partners by the perturbation.
    2
    1
  @GTSPECIN-I, Orbital   2 is mixed with   1 degenerate partners by the perturbation.
    1
    1
   Memory requirement in dtrp1rhfd                5017240
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             2060.35 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.30271333E+00.
 Largest element of DIIS residual   :  0.30271333E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.41813545E+00.
 Largest element of DIIS residual   :  0.15088468E+00.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.10164358E+00.
 Largest element of DIIS residual   :  0.78839337E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.58466777E-01.
 Largest element of DIIS residual   :  0.59299619E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.46605718E-01.
 Largest element of DIIS residual   :  0.37642831E-01.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.34371742E-01.
 Largest element of DIIS residual   :  0.19899027E-01.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.15276624E-01.
 Largest element of DIIS residual   :  0.87750330E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.71050665E-02.
 Largest element of DIIS residual   :  0.46705811E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.37834051E-02.
 Largest element of DIIS residual   :  0.20689294E-02.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.14525402E-02.
 Largest element of DIIS residual   :  0.14398978E-02.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.88562482E-03.
 Largest element of DIIS residual   :  0.70417631E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.48596472E-03.
 Largest element of DIIS residual   : -0.44419980E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.43224836E-03.
 Largest element of DIIS residual   :  0.43719345E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.31063570E-03.
 Largest element of DIIS residual   :  0.35380162E-03.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.26573129E-03.
 Largest element of DIIS residual   :  0.20815773E-03.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.17176667E-03.
 Largest element of DIIS residual   :  0.15199873E-03.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.85762746E-04.
 Largest element of DIIS residual   :  0.54217403E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.50400558E-04.
 Largest element of DIIS residual   :  0.36237043E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.30559605E-04.
 Largest element of DIIS residual   :  0.30019774E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.15934679E-04.
 Largest element of DIIS residual   :  0.14452596E-04.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.10928391E-04.
 Largest element of DIIS residual   :  0.10278714E-04.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.53586044E-05.
 Largest element of DIIS residual   :  0.57119790E-05.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.41251107E-05.
 Largest element of DIIS residual   :  0.40702621E-05.
 Convergence information after    24 iterations: 
 Largest element of residual vector :  0.21641949E-05.
 Largest element of DIIS residual   :  0.27925977E-05.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.13345662E-05.
 Largest element of DIIS residual   : -0.93227383E-06.
 Convergence information after    26 iterations: 
 Largest element of residual vector :  0.99463196E-06.
 Largest element of DIIS residual   :  0.83514352E-06.
 Convergence information after    27 iterations: 
 Largest element of residual vector :  0.48639193E-06.
 Largest element of DIIS residual   :  0.40153115E-06.
 Convergence information after    28 iterations: 
 Largest element of residual vector :  0.35968823E-06.
 Largest element of DIIS residual   :  0.23727795E-06.
 Convergence information after    29 iterations: 
 Largest element of residual vector :  0.19580154E-06.
 Largest element of DIIS residual   :  0.21374224E-06.
 Convergence information after    30 iterations: 
 Largest element of residual vector :  0.19467643E-06.
 Largest element of DIIS residual   :  0.15185704E-06.
 Convergence information after    31 iterations: 
 Largest element of residual vector :  0.94617468E-07.
 Largest element of DIIS residual   :  0.68950968E-07.
 Convergence information after    32 iterations: 
 Largest element of residual vector :  0.31993540E-07.
 Largest element of DIIS residual   : -0.29803150E-07.
 Convergence information after    33 iterations: 
 Largest element of residual vector :  0.22921136E-07.
 Largest element of DIIS residual   :  0.14534394E-07.
 Convergence information after    34 iterations: 
 Largest element of residual vector :  0.11645303E-07.
 Largest element of DIIS residual   : -0.57217919E-08.
 Perturbed Lambda equations converged in    34 iterations.
  Dominant contributions to perturbed wavefunction:
    6    5   55   56   0.9957575955 ABAB
    5    6   56   55   0.9957575955 ABAB
    5    0   13    0   0.6825977570 AA  
    6    6   56   56   0.6347901653 ABAB
    9    5   55   13   0.5956234443 ABAB
    5    9   13   55   0.5956234443 ABAB
    9    6   56   13   0.5616029848 ABAB
    6    9   13   56   0.5616029848 ABAB
    9    0   56    0   0.5408264006 AA  
    5    5   55   55   0.5157231038 ABAB
    9    6   55   13   0.5151809197 ABAB
    6    9   13   55   0.5151809197 ABAB
    9    0   55    0  -0.4932639881 AA  
    9    5   13   55   0.4872406619 ABAB
    5    9   55   13   0.4872406619 ABAB
    5    5   13   13   0.4366729371 ABAB
    6    0   13    0  -0.4219654916 AA  
    9    6   13   56   0.3892818030 ABAB
    6    9   56   13   0.3892818030 ABAB
    9    9   56   56   0.2796324220 ABAB
  Total CCSD gradient is   -0.583982876790241.
        The first-order density matrix is being calculated 
             (Symmetry block 1, perturbation   1)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  22.9 seconds.
  @FORMDXIJ-I, Using CC response density for pair (  2,  1)
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   2.6 seconds.
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.530029296875000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.669921875000000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.320068359375000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.399902343750000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  23 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 1, perturbation   1)

 CCSD(T) contribution to force constants 

       -1.0664052917       -0.0069428228        0.0069428228
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0037210836        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
       -0.0037210836        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
       -0.6674675667        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    2978.9099 seconds.
            51126.50 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       3.6700 seconds.
                4.75 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      28.9600 seconds.
                5.50 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x     0.0808993495
                         O #1 z     0.0281546621
                         O #2 z    -0.0281546621


 O #1 1     0.0404496747            0.0000000000            0.0140773311
 O #1 2    -0.0404496747            0.0000000000            0.0140773311
 O #2       0.0000000000            0.0000000000           -0.0281546621


  Evaluation of 2e integral derivatives required   79.29 seconds.
  contribution to Hessian
        0.0808993495        0.0281546621       -0.0281546621
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :      79.2900 seconds.
               31.12 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.389999389648438     
 processed     672791 ao basis integrals from        165 buffers 
 Total CPU time :   0.279998779296875     
 processed    1202950 ao basis integrals from        294 buffers 
 Total CPU time :   0.560001373291016     
 processed    2217833 ao basis integrals from        542 buffers 
 Total CPU time :   0.329998016357422     
 processed    1495883 ao basis integrals from        366 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.190002441406250     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.639999389648438     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.309997558593750     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.420001983642578     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.859996795654297     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.700000762939453     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.340000152587891     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.400001525878906     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.200000762939453     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.650001525878906     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.319999694824219     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.439998626708984     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIII integral derivatives.
 1 pass through the AO integral derivative file was needed.
    672791 AO integral derivatives were read from file DIIII.
 Transformation of first index required    0.2 seconds.
 Transformation of remaining indices required    2.8 seconds.
    854515 MO integral derivatives were written to file DERINT.
 Transformation of DIIJJ integral derivatives.
 1 pass through the AO integral derivative file was needed.
   1202950 AO integral derivatives were read from file DIIJJ.
 Transformation of first index required    0.4 seconds.
 Transformation of remaining indices required    2.7 seconds.
   1328860 MO integral derivatives were written to file DERINT.
 Transformation of DIJIJ integral derivatives.
 1 pass through the AO integral derivative file was needed.
   2217833 AO integral derivatives were read from file DIJIJ.
 Transformation of first index required    0.9 seconds.
 Transformation of remaining indices required    4.6 seconds.
   2657720 MO integral derivatives were written to file DERINT.
 Transformation of DIJKL integral derivatives.
 1 pass through the AO integral derivative file was needed.
   1495883 AO integral derivatives were read from file DIJKL.
 Transformation of first index required    0.5 seconds.
 Transformation of remaining indices required    1.8 seconds.
   1633392 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   0.5 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   1.4 seconds.
 Tranformation of remaining (unperturbed) indices required   0.9 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   1.0 seconds.
 Tranformation of remaining (unperturbed) indices required   1.3 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.8 seconds.
 Tranformation of remaining (unperturbed) indices required   1.2 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 1, perturbation   3)
        First derivative of the wavefunction is calculated
             (Symmetry block 1, perturbation   3)
 Resorts of perturbed amplitudes and integrals required   1.3 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  38.4 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector : -0.31756750E+00.
 Largest element of DIIS residual   : -0.31756750E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector :  0.39246716E+00.
 Largest element of DIIS residual   :  0.29491827E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.30302747E-01.
 Largest element of DIIS residual   :  0.29551951E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.24945728E-01.
 Largest element of DIIS residual   :  0.11304380E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.11507901E-01.
 Largest element of DIIS residual   :  0.81145851E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.66973122E-02.
 Largest element of DIIS residual   :  0.65113123E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.44328845E-02.
 Largest element of DIIS residual   :  0.32441062E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.31875029E-02.
 Largest element of DIIS residual   :  0.21876533E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.14909212E-02.
 Largest element of DIIS residual   :  0.88427004E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.93395767E-03.
 Largest element of DIIS residual   :  0.45820691E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.35851554E-03.
 Largest element of DIIS residual   :  0.26359882E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.16909101E-03.
 Largest element of DIIS residual   :  0.86407968E-04.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.74495575E-04.
 Largest element of DIIS residual   : -0.45724631E-04.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.32132446E-04.
 Largest element of DIIS residual   :  0.39366759E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.28255654E-04.
 Largest element of DIIS residual   :  0.17927173E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.13085052E-04.
 Largest element of DIIS residual   :  0.13933769E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.10302950E-04.
 Largest element of DIIS residual   :  0.48971524E-05.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.43912697E-05.
 Largest element of DIIS residual   :  0.16768192E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.35537506E-05.
 Largest element of DIIS residual   :  0.25798483E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.13986268E-05.
 Largest element of DIIS residual   :  0.87063204E-06.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.12324447E-05.
 Largest element of DIIS residual   :  0.71288792E-06.
 Convergence information after    22 iterations: 
 Largest element of residual vector : -0.50729682E-06.
 Largest element of DIIS residual   : -0.42572431E-06.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.26390351E-06.
 Largest element of DIIS residual   : -0.25892091E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.19040221E-06.
 Largest element of DIIS residual   : -0.19106183E-06.
 Convergence information after    25 iterations: 
 Largest element of residual vector : -0.10943043E-06.
 Largest element of DIIS residual   : -0.70726111E-07.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.39957845E-07.
 Largest element of DIIS residual   : -0.50793254E-07.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.52088084E-07.
 Largest element of DIIS residual   : -0.43854182E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.25837655E-07.
 Largest element of DIIS residual   : -0.21756981E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.26284512E-07.
 Largest element of DIIS residual   : -0.16089109E-07.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.12862643E-07.
 Largest element of DIIS residual   : -0.86836950E-08.
 Perturbed amplitude equations converged in    30 iterations.
  Dominant contributions to perturbed wavefunction:
    9    0   55    0   0.3024146098 AA  
    5    5   56   56   0.2697779365 ABAB
    6    0   13    0   0.2348077540 AA  
    5    0   13    0   0.2149461700 AA  
    9    0   56    0   0.2121934906 AA  
    6    6   13   13   0.1853088880 ABAB
    9    9   55   55   0.1805759305 ABAB
    9    6   13   55  -0.1647266631 ABAB
    6    9   55   13  -0.1647266631 ABAB
    9    6   55   13  -0.1196288780 ABAB
    6    9   13   55  -0.1196288780 ABAB
    5    5   56   55   0.1119092685 ABAB
    5    5   55   56   0.1119092685 ABAB
    6    5   55   55  -0.1059076450 ABAB
    5    6   55   55  -0.1059076450 ABAB
    6    6   56   56  -0.1016754595 ABAB
    6    6   56   55  -0.1014240705 ABAB
    6    6   55   56  -0.1014240705 ABAB
    9    9   56   55  -0.0983712355 ABAB
    9    9   55   56  -0.0983712355 ABAB
  Total CCSD gradient is    0.081694157640489.
  norm of converged amps   0.689162217796599     
  @GTSPECIN-I, Orbital   1 is mixed with   1 degenerate partners by the perturbation.
    2
    1
  @GTSPECIN-I, Orbital   2 is mixed with   1 degenerate partners by the perturbation.
    1
    1
   Memory requirement in dtrp1rhfd                5017240
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             2030.38 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector : -0.17477161E+00.
 Largest element of DIIS residual   : -0.17477161E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector :  0.24141060E+00.
 Largest element of DIIS residual   : -0.87113313E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector : -0.58683951E-01.
 Largest element of DIIS residual   :  0.45517911E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.33755809E-01.
 Largest element of DIIS residual   :  0.34236651E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.26907823E-01.
 Largest element of DIIS residual   :  0.21733098E-01.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.19844534E-01.
 Largest element of DIIS residual   :  0.11488708E-01.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.88199628E-02.
 Largest element of DIIS residual   :  0.50662678E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.41021121E-02.
 Largest element of DIIS residual   :  0.31684263E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.21843500E-02.
 Largest element of DIIS residual   :  0.18274170E-02.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.12722623E-02.
 Largest element of DIIS residual   :  0.11007714E-02.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.72653073E-03.
 Largest element of DIIS residual   :  0.50881563E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.34130470E-03.
 Largest element of DIIS residual   :  0.25645888E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.24955871E-03.
 Largest element of DIIS residual   :  0.25241375E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.17934560E-03.
 Largest element of DIIS residual   :  0.20426746E-03.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.15342002E-03.
 Largest element of DIIS residual   :  0.12017992E-03.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.99169530E-04.
 Largest element of DIIS residual   :  0.87756502E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.49515140E-04.
 Largest element of DIIS residual   :  0.31302427E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.29098773E-04.
 Largest element of DIIS residual   :  0.25214524E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.17643594E-04.
 Largest element of DIIS residual   :  0.17331922E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.11304808E-04.
 Largest element of DIIS residual   :  0.83827230E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector : -0.63095085E-05.
 Largest element of DIIS residual   :  0.59344179E-05.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.30937912E-05.
 Largest element of DIIS residual   :  0.32978122E-05.
 Convergence information after    23 iterations: 
 Largest element of residual vector : -0.23816334E-05.
 Largest element of DIIS residual   :  0.23499666E-05.
 Convergence information after    24 iterations: 
 Largest element of residual vector :  0.12494982E-05.
 Largest element of DIIS residual   :  0.16123066E-05.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.77051194E-06.
 Largest element of DIIS residual   : -0.53824850E-06.
 Convergence information after    26 iterations: 
 Largest element of residual vector :  0.57425084E-06.
 Largest element of DIIS residual   :  0.48217020E-06.
 Convergence information after    27 iterations: 
 Largest element of residual vector :  0.28081843E-06.
 Largest element of DIIS residual   : -0.23182409E-06.
 Convergence information after    28 iterations: 
 Largest element of residual vector :  0.20766609E-06.
 Largest element of DIIS residual   :  0.12575745E-06.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.11304606E-06.
 Largest element of DIIS residual   : -0.12340413E-06.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.11239650E-06.
 Largest element of DIIS residual   : -0.87674688E-07.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.54627411E-07.
 Largest element of DIIS residual   :  0.39808856E-07.
 Convergence information after    32 iterations: 
 Largest element of residual vector : -0.18471465E-07.
 Largest element of DIIS residual   : -0.17206852E-07.
 Convergence information after    33 iterations: 
 Largest element of residual vector :  0.13233503E-07.
 Largest element of DIIS residual   :  0.83914330E-08.
 Perturbed Lambda equations converged in    33 iterations.
  Dominant contributions to perturbed wavefunction:
    9    6   13   55  -0.5749009184 ABAB
    6    9   55   13  -0.5749009184 ABAB
    9    0   56    0   0.3940979596 AA  
    6    6   13   13   0.3664962696 ABAB
    9    9   56   55  -0.3431421095 ABAB
    9    9   55   56  -0.3431421095 ABAB
    5    0   13    0   0.3122462451 AA  
    9    9   55   55   0.2977528847 ABAB
    6    5   56   55  -0.2974398396 ABAB
    5    6   55   56  -0.2974398396 ABAB
    6    5   13   13  -0.2882493188 ABAB
    5    6   13   13  -0.2882493188 ABAB
    9    0   55    0   0.2847860838 AA  
    5    5   56   55   0.2820497552 ABAB
    5    5   55   56   0.2820497552 ABAB
    5    5   56   56   0.2768859189 ABAB
    6    5   56   56   0.2607442615 ABAB
    5    6   56   56   0.2607442615 ABAB
    6    0   13    0   0.2436218928 AA  
    9    6   13   56   0.1817077949 ABAB
  Total CCSD gradient is   -0.337162681910162.
        The first-order density matrix is being calculated 
             (Symmetry block 1, perturbation   3)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  25.2 seconds.
  @FORMDXIJ-I, Using CC response density for pair (  2,  1)
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   1.8 seconds.
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.459960937500000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.650146484375000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.329833984375000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.600097656250000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  23 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 1, perturbation   3)

 CCSD(T) contribution to force constants 

        0.0000000000        0.0000000000       -0.0037210836
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000       -0.0007417893
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0069428093        0.3562102249       -0.3554684356
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.3853627929
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    2879.4399 seconds.
              703.00 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       3.8500 seconds.
                5.88 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      43.1700 seconds.
               11.38 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x    -0.0281546596
                         O #1 z    -0.0269664501
                         O #2 z     0.0269664501


 O #1 1    -0.0140773298            0.0000000000           -0.0134832250
 O #1 2     0.0140773298            0.0000000000           -0.0134832250
 O #2       0.0000000000            0.0000000000            0.0269664501


  Evaluation of 2e integral derivatives required   81.99 seconds.
  contribution to Hessian
       -0.0281546596       -0.0269664501        0.0269664501
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :      81.9900 seconds.
               34.12 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :    1.35000228881836     
 processed    2827981 ao basis integrals from        691 buffers 
 Total CPU time :   0.270000457763672     
 processed    1258965 ao basis integrals from        308 buffers 
 Total CPU time :   0.609996795654297     
 processed    2388433 ao basis integrals from        584 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.259998321533203     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.709999084472656     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.350002288818359     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.440002441406250     
 processed      1789438 ao basis integrals from       2983 buffers 
                     2                     2
                     1                     1
                     4                     4
                     3                     3
 Total CPU time :    1.06999969482422     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.750000000000000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.360000610351562     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.490005493164062     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.860000610351562     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.650001525878906     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.330001831054688     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.409996032714844     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIIJ integral derivatives.
 3 passes through the AO integral derivative file were needed.
   2827981 AO integral derivatives were read from file DIIIJ.
 Transformation of first index required    1.3 seconds.
 Transformation of remaining indices required    5.0 seconds.
   3015446 MO integral derivatives were written to file DERINT.
 Transformation of DIIJK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   1258965 AO integral derivatives were read from file DIIJK.
 Transformation of first index required    0.3 seconds.
 Transformation of remaining indices required    2.2 seconds.
   1150992 MO integral derivatives were written to file DERINT.
 Transformation of DIJIK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   2388433 AO integral derivatives were read from file DIJIK.
 Transformation of first index required    0.6 seconds.
 Transformation of remaining indices required    4.3 seconds.
   2301984 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   1.0 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   0.5 seconds.
 Tranformation of remaining (unperturbed) indices required   2.0 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   1.2 seconds.
 Tranformation of remaining (unperturbed) indices required   1.8 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.7 seconds.
 Tranformation of remaining (unperturbed) indices required   1.1 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 2, perturbation   2)
        First derivative of the wavefunction is calculated
             (Symmetry block 2, perturbation   2)
 Resorts of perturbed amplitudes and integrals required   0.3 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  41.8 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.55004305E+00.
 Largest element of DIIS residual   :  0.55004305E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.67977305E+00.
 Largest element of DIIS residual   : -0.30768770E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.52380433E-01.
 Largest element of DIIS residual   :  0.49604195E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.37996824E-01.
 Largest element of DIIS residual   : -0.12951970E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.15753302E-01.
 Largest element of DIIS residual   : -0.77606574E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.52234978E-02.
 Largest element of DIIS residual   : -0.24594845E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector : -0.25233436E-02.
 Largest element of DIIS residual   :  0.15909085E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector : -0.12433946E-02.
 Largest element of DIIS residual   : -0.81484285E-03.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.77792073E-03.
 Largest element of DIIS residual   :  0.75706054E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.47342085E-03.
 Largest element of DIIS residual   : -0.36942369E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.34536594E-03.
 Largest element of DIIS residual   :  0.23818939E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector : -0.23301033E-03.
 Largest element of DIIS residual   : -0.17657506E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector : -0.82050364E-04.
 Largest element of DIIS residual   :  0.59385807E-04.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.69786052E-04.
 Largest element of DIIS residual   : -0.46753589E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.50770765E-04.
 Largest element of DIIS residual   :  0.42777799E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector : -0.27820853E-04.
 Largest element of DIIS residual   : -0.96992216E-05.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.21659242E-04.
 Largest element of DIIS residual   : -0.79999669E-05.
 Convergence information after    18 iterations: 
 Largest element of residual vector : -0.76393856E-05.
 Largest element of DIIS residual   : -0.75587889E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector : -0.42155106E-05.
 Largest element of DIIS residual   :  0.34709127E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector : -0.51230021E-05.
 Largest element of DIIS residual   : -0.36722448E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector : -0.15171411E-05.
 Largest element of DIIS residual   : -0.63619891E-06.
 Convergence information after    22 iterations: 
 Largest element of residual vector : -0.11453101E-05.
 Largest element of DIIS residual   : -0.63979503E-06.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.58542168E-06.
 Largest element of DIIS residual   : -0.28079118E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.33136101E-06.
 Largest element of DIIS residual   : -0.15996917E-06.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.21349944E-06.
 Largest element of DIIS residual   : -0.81543869E-07.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.11147551E-06.
 Largest element of DIIS residual   : -0.83140321E-07.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.45184017E-07.
 Largest element of DIIS residual   :  0.27889286E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.26120488E-07.
 Largest element of DIIS residual   :  0.24961188E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.21902870E-07.
 Largest element of DIIS residual   :  0.12805820E-07.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.95306877E-08.
 Largest element of DIIS residual   :  0.10804161E-07.
 Perturbed amplitude equations converged in    30 iterations.
  Dominant contributions to perturbed wavefunction:
    5    0   55    0  -0.5237974655 AA  
    6    0   56    0   0.4066989324 AA  
    6    6   56   13  -0.2485357422 ABAB
    6    6   13   56  -0.2485357422 ABAB
    9    5   55   55   0.2381361068 ABAB
    5    9   55   55   0.2381361068 ABAB
    6    5   55   13  -0.2198794286 ABAB
    5    6   13   55  -0.2198794286 ABAB
    9    6   55   55  -0.1834374277 ABAB
    6    9   55   55  -0.1834374277 ABAB
    6    5   13   55  -0.1778787085 ABAB
    5    6   55   13  -0.1778787085 ABAB
    6    6   55   13   0.1756716491 ABAB
    6    6   13   55   0.1756716491 ABAB
    9    9   56   13   0.1733421522 ABAB
    9    9   13   56   0.1733421522 ABAB
    9    6   56   55   0.1724065304 ABAB
    6    9   55   56   0.1724065304 ABAB
    9    5   13   13  -0.1219709849 ABAB
    5    9   13   13  -0.1219709849 ABAB
  norm of converged amps   0.971347086611843     
  @GTSPECIN-I, Orbital   1 is mixed with   1 degenerate partners by the perturbation.
    1
    2
  @GTSPECIN-I, Orbital   2 is mixed with   1 degenerate partners by the perturbation.
    1
    2
  @GTSPECIN-I, Orbital   4 is mixed with   1 degenerate partners by the perturbation.
    2
    2
  @GTSPECIN-I, Orbital   5 is mixed with   1 degenerate partners by the perturbation.
    3
    2
  @GTSPECIN-I, Orbital   7 is mixed with   2 degenerate partners by the perturbation.
    1    2
    1    1
  @GTSPECIN-I, Orbital   8 is mixed with   1 degenerate partners by the perturbation.
    4
    1
  @GTSPECIN-I, Orbital   9 is mixed with   1 degenerate partners by the perturbation.
    5
    1
  @GTSPECIN-I, Orbital  11 is mixed with   1 degenerate partners by the perturbation.
    1
    4
  @GTSPECIN-I, Orbital  12 is mixed with   1 degenerate partners by the perturbation.
    2
    3
   Memory requirement in dtrp1rhfd                5014329
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             3433.33 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.30271333E+00.
 Largest element of DIIS residual   :  0.30271333E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.41813546E+00.
 Largest element of DIIS residual   : -0.93010531E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector : -0.56280217E-01.
 Largest element of DIIS residual   :  0.52084701E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.46937204E-01.
 Largest element of DIIS residual   :  0.13269260E-01.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.11443243E-01.
 Largest element of DIIS residual   : -0.10860669E-01.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.85858061E-02.
 Largest element of DIIS residual   :  0.50213447E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.47362106E-02.
 Largest element of DIIS residual   : -0.52980035E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector : -0.33165538E-02.
 Largest element of DIIS residual   : -0.26003448E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.30199805E-02.
 Largest element of DIIS residual   :  0.18659363E-02.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.92199267E-03.
 Largest element of DIIS residual   : -0.70074567E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.73395499E-03.
 Largest element of DIIS residual   :  0.49555774E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.26356761E-03.
 Largest element of DIIS residual   : -0.15487547E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.12320270E-03.
 Largest element of DIIS residual   :  0.63747390E-04.
 Convergence information after    14 iterations: 
 Largest element of residual vector : -0.38504887E-04.
 Largest element of DIIS residual   : -0.38670843E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.35988234E-04.
 Largest element of DIIS residual   :  0.28466036E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector : -0.16521968E-04.
 Largest element of DIIS residual   : -0.13707711E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.16811687E-04.
 Largest element of DIIS residual   :  0.12386293E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.65189546E-05.
 Largest element of DIIS residual   :  0.32117422E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.60731762E-05.
 Largest element of DIIS residual   :  0.42447552E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector : -0.26020839E-05.
 Largest element of DIIS residual   : -0.24151217E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.29933178E-05.
 Largest element of DIIS residual   :  0.17088996E-05.
 Convergence information after    22 iterations: 
 Largest element of residual vector : -0.12606756E-05.
 Largest element of DIIS residual   : -0.10388113E-05.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.52332597E-06.
 Largest element of DIIS residual   :  0.47854059E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.69063432E-06.
 Largest element of DIIS residual   : -0.47061647E-06.
 Convergence information after    25 iterations: 
 Largest element of residual vector : -0.26670094E-06.
 Largest element of DIIS residual   : -0.13035716E-06.
 Convergence information after    26 iterations: 
 Largest element of residual vector :  0.17877656E-06.
 Largest element of DIIS residual   : -0.12424138E-06.
 Convergence information after    27 iterations: 
 Largest element of residual vector :  0.74462378E-07.
 Largest element of DIIS residual   :  0.76605381E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.56384660E-07.
 Largest element of DIIS residual   : -0.30575780E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector :  0.35159489E-07.
 Largest element of DIIS residual   :  0.19692806E-07.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.22717205E-07.
 Largest element of DIIS residual   : -0.18694202E-07.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.13386489E-07.
 Largest element of DIIS residual   : -0.94450852E-08.
 Perturbed Lambda equations converged in    31 iterations.
  Dominant contributions to perturbed wavefunction:
    6    5   55   13  -0.6380396619 ABAB
    5    6   13   55  -0.6380396619 ABAB
    9    6   56   55   0.4983423954 ABAB
    6    9   55   56   0.4983423954 ABAB
    5    0   55    0  -0.4932639779 AA  
    6    0   56    0   0.4219654934 AA  
    6    6   56   13  -0.3942854422 ABAB
    6    6   13   56  -0.3942854422 ABAB
    9    5   55   55   0.3554178166 ABAB
    5    9   55   55   0.3554178166 ABAB
    6    5   13   55  -0.2908197337 ABAB
    5    6   55   13  -0.2908197337 ABAB
    9    9   56   13   0.2899048542 ABAB
    9    9   13   56   0.2899048542 ABAB
    5    5   55   13   0.2737593442 ABAB
    5    5   13   55   0.2737593442 ABAB
    9    6   55   56   0.2673372197 ABAB
    6    9   56   55   0.2673372197 ABAB
    6    6   55   13   0.2499598364 ABAB
    6    6   13   55   0.2499598364 ABAB
        The first-order density matrix is being calculated 
             (Symmetry block 2, perturbation   2)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  24.6 seconds.
  @FORMDXIJ-I, Using CC response density for pair (  1,  1)
  @FORMDXIJ-I, Using CC response density for pair (  1,  2)
  @FORMDXIJ-I, Using CC response density for pair (  2,  4)
  @FORMDXIJ-I, Using CC response density for pair (  3,  5)
  @FORMDXIJ-I, Using CC response density for pair (  1,  2)
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   2.8 seconds.
                     1                     2
                     2                     1
                     3                     4
                     4                     3
 Total CPU time :   0.629882812500000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.760253906250000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.369628906250000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.490234375000000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  24 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 2, perturbation   2)

 CCSD(T) contribution to force constants 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000       -0.0063764806        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.3520857943       -0.4731994623       -0.3520857943
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0063764806        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000       -0.6674667719        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    4360.8501 seconds.
             1135.25 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       2.0400 seconds.
                2.75 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      25.5200 seconds.
                5.75 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x     0.0000000000
                         O #1 z     0.0000000000
                         O #2 z     0.0000000000


 O #1 1    -0.0203356109            0.0000000000            0.0296100146
 O #1 2    -0.0203356109            0.0000000000           -0.0296100146
 O #2       0.0406712218            0.0000000000            0.0000000000


  Evaluation of 2e integral derivatives required   68.70 seconds.
  contribution to Hessian
        0.0000000000        0.0000000000        0.0000000000
       -0.0406712218        0.0592200291        0.0406712218
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :      68.7000 seconds.
               24.00 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :    1.19000244140625     
 processed    2440577 ao basis integrals from        596 buffers 
 Total CPU time :   0.219997406005859     
 processed    1086691 ao basis integrals from        266 buffers 
 Total CPU time :   0.490001678466797     
 processed    2050715 ao basis integrals from        501 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.609996795654297     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.740001678466797     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.340000152587891     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.459999084472656     
 processed      1789438 ao basis integrals from       2983 buffers 
                     2                     2
                     1                     1
                     4                     4
                     3                     3
 Total CPU time :   0.980003356933594     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.680000305175781     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.319999694824219     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.440002441406250     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.340003967285156     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.639999389648438     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.319999694824219     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.430000305175781     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIIJ integral derivatives.
 3 passes through the AO integral derivative file were needed.
   2440577 AO integral derivatives were read from file DIIIJ.
 Transformation of first index required    1.5 seconds.
 Transformation of remaining indices required    2.7 seconds.
   3015446 MO integral derivatives were written to file DERINT.
 Transformation of DIIJK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   1086691 AO integral derivatives were read from file DIIJK.
 Transformation of first index required    0.7 seconds.
 Transformation of remaining indices required    1.7 seconds.
   1150992 MO integral derivatives were written to file DERINT.
 Transformation of DIJIK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   2050715 AO integral derivatives were read from file DIJIK.
 Transformation of first index required    1.3 seconds.
 Transformation of remaining indices required    1.8 seconds.
   2301984 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   0.7 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   0.9 seconds.
 Tranformation of remaining (unperturbed) indices required   1.6 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   1.0 seconds.
 Tranformation of remaining (unperturbed) indices required   2.8 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.5 seconds.
 Tranformation of remaining (unperturbed) indices required   1.3 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 2, perturbation   3)
        First derivative of the wavefunction is calculated
             (Symmetry block 2, perturbation   3)
 Resorts of perturbed amplitudes and integrals required   0.4 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  39.3 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.31756750E+00.
 Largest element of DIIS residual   :  0.31756750E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.39246716E+00.
 Largest element of DIIS residual   :  0.18813908E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.30241857E-01.
 Largest element of DIIS residual   :  0.28638996E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.21937477E-01.
 Largest element of DIIS residual   : -0.69335118E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.90951733E-02.
 Largest element of DIIS residual   : -0.46275679E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.30998335E-02.
 Largest element of DIIS residual   : -0.14199840E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector : -0.15113173E-02.
 Largest element of DIIS residual   :  0.91851144E-03.
 Convergence information after     8 iterations: 
 Largest element of residual vector : -0.71787421E-03.
 Largest element of DIIS residual   : -0.47044974E-03.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.44913275E-03.
 Largest element of DIIS residual   :  0.43708911E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.27332966E-03.
 Largest element of DIIS residual   : -0.21328687E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.19939712E-03.
 Largest element of DIIS residual   :  0.13751871E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector : -0.13452857E-03.
 Largest element of DIIS residual   : -0.10194566E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector : -0.47371800E-04.
 Largest element of DIIS residual   :  0.34286412E-04.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.40290996E-04.
 Largest element of DIIS residual   : -0.26993197E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.29312515E-04.
 Largest element of DIIS residual   :  0.24697774E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector : -0.16062377E-04.
 Largest element of DIIS residual   : -0.55998482E-05.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.12504969E-04.
 Largest element of DIIS residual   : -0.46187830E-05.
 Convergence information after    18 iterations: 
 Largest element of residual vector : -0.44106014E-05.
 Largest element of DIIS residual   : -0.43640688E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector : -0.24338262E-05.
 Largest element of DIIS residual   :  0.20039324E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector : -0.29577666E-05.
 Largest element of DIIS residual   : -0.21201715E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector : -0.87592184E-06.
 Largest element of DIIS residual   : -0.36730961E-06.
 Convergence information after    22 iterations: 
 Largest element of residual vector : -0.66124511E-06.
 Largest element of DIIS residual   : -0.36938584E-06.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.33799338E-06.
 Largest element of DIIS residual   : -0.14530011E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.19131137E-06.
 Largest element of DIIS residual   : -0.92358246E-07.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.12326395E-06.
 Largest element of DIIS residual   : -0.47079374E-07.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.64360420E-07.
 Largest element of DIIS residual   : -0.48001086E-07.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.26087005E-07.
 Largest element of DIIS residual   : -0.18366355E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.15080670E-07.
 Largest element of DIIS residual   : -0.11436735E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.12645621E-07.
 Largest element of DIIS residual   : -0.73934482E-08.
 Perturbed amplitude equations converged in    29 iterations.
  Dominant contributions to perturbed wavefunction:
    5    0   55    0  -0.3024145966 AA  
    6    0   56    0   0.2348077281 AA  
    6    6   56   13  -0.1434921806 ABAB
    6    6   13   56  -0.1434921806 ABAB
    9    5   55   55   0.1374879484 ABAB
    5    9   55   55   0.1374879484 ABAB
    9    6   56   55   0.1269474477 ABAB
    6    9   55   56   0.1269474477 ABAB
    9    6   55   55  -0.1059076482 ABAB
    6    9   55   55  -0.1059076482 ABAB
    9    6   55   56   0.1026983223 ABAB
    6    9   56   55   0.1026983223 ABAB
    6    6   55   13   0.1014240726 ABAB
    6    6   13   55   0.1014240726 ABAB
    6    5   55   13  -0.0995389577 ABAB
    5    6   13   55  -0.0995389577 ABAB
    9    5   13   13  -0.0903502790 ABAB
    5    9   13   13  -0.0903502790 ABAB
    9    9   56   13   0.0801488348 ABAB
    9    9   13   56   0.0801488348 ABAB
  norm of converged amps   0.560807503711861     
  @GTSPECIN-I, Orbital   1 is mixed with   1 degenerate partners by the perturbation.
    1
    2
  @GTSPECIN-I, Orbital   2 is mixed with   1 degenerate partners by the perturbation.
    1
    2
  @GTSPECIN-I, Orbital   4 is mixed with   1 degenerate partners by the perturbation.
    2
    2
  @GTSPECIN-I, Orbital   5 is mixed with   1 degenerate partners by the perturbation.
    3
    2
  @GTSPECIN-I, Orbital   7 is mixed with   2 degenerate partners by the perturbation.
    1    2
    1    1
  @GTSPECIN-I, Orbital   8 is mixed with   1 degenerate partners by the perturbation.
    4
    1
  @GTSPECIN-I, Orbital   9 is mixed with   1 degenerate partners by the perturbation.
    5
    1
  @GTSPECIN-I, Orbital  11 is mixed with   1 degenerate partners by the perturbation.
    1
    4
  @GTSPECIN-I, Orbital  12 is mixed with   1 degenerate partners by the perturbation.
    2
    3
   Memory requirement in dtrp1rhfd                5014329
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             3380.30 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.17477163E+00.
 Largest element of DIIS residual   :  0.17477163E+00.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.24141063E+00.
 Largest element of DIIS residual   :  0.53699656E-01.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.32493399E-01.
 Largest element of DIIS residual   :  0.30071117E-01.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.27099208E-01.
 Largest element of DIIS residual   :  0.76610109E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.66067592E-02.
 Largest element of DIIS residual   : -0.63383124E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.49570175E-02.
 Largest element of DIIS residual   :  0.28712599E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.27344525E-02.
 Largest element of DIIS residual   : -0.30588036E-02.
 Convergence information after     8 iterations: 
 Largest element of residual vector : -0.19148132E-02.
 Largest element of DIIS residual   : -0.15013098E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.17435866E-02.
 Largest element of DIIS residual   :  0.10772988E-02.
 Convergence information after    10 iterations: 
 Largest element of residual vector : -0.53231272E-03.
 Largest element of DIIS residual   : -0.40457572E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.42374913E-03.
 Largest element of DIIS residual   :  0.28611040E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.15217084E-03.
 Largest element of DIIS residual   : -0.89417397E-04.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.71131118E-04.
 Largest element of DIIS residual   :  0.36804578E-04.
 Convergence information after    14 iterations: 
 Largest element of residual vector : -0.22230807E-04.
 Largest element of DIIS residual   : -0.22326623E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.20777820E-04.
 Largest element of DIIS residual   :  0.16434875E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector : -0.95389630E-05.
 Largest element of DIIS residual   : -0.79141509E-05.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.97062321E-05.
 Largest element of DIIS residual   :  0.71512275E-05.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.37637209E-05.
 Largest element of DIIS residual   : -0.20449618E-05.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.35063512E-05.
 Largest element of DIIS residual   :  0.24507098E-05.
 Convergence information after    20 iterations: 
 Largest element of residual vector : -0.15023151E-05.
 Largest element of DIIS residual   : -0.13943724E-05.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.17281925E-05.
 Largest element of DIIS residual   :  0.98663356E-06.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.72785110E-06.
 Largest element of DIIS residual   : -0.59975759E-06.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.30214225E-06.
 Largest element of DIIS residual   :  0.27628545E-06.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.39873762E-06.
 Largest element of DIIS residual   : -0.27171030E-06.
 Convergence information after    25 iterations: 
 Largest element of residual vector : -0.15397965E-06.
 Largest element of DIIS residual   :  0.75261693E-07.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.10321658E-06.
 Largest element of DIIS residual   : -0.71730723E-07.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.42990806E-07.
 Largest element of DIIS residual   :  0.44228088E-07.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.32553665E-07.
 Largest element of DIIS residual   : -0.17652912E-07.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.20299327E-07.
 Largest element of DIIS residual   :  0.11369636E-07.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.13115786E-07.
 Largest element of DIIS residual   : -0.10793109E-07.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.77286941E-08.
 Largest element of DIIS residual   : -0.54531300E-08.
 Perturbed Lambda equations converged in    31 iterations.
  Dominant contributions to perturbed wavefunction:
    9    6   56   55   0.3683723722 ABAB
    6    9   55   56   0.3683723722 ABAB
    6    5   55   13  -0.2877181160 ABAB
    5    6   13   55  -0.2877181160 ABAB
    5    0   55    0  -0.2847860991 AA  
    6    0   56    0   0.2436219006 AA  
    6    6   56   13  -0.2276408059 ABAB
    6    6   13   56  -0.2276408059 ABAB
    9    5   55   55   0.2052005735 ABAB
    5    9   55   55   0.2052005735 ABAB
    9    6   55   56   0.1679048526 ABAB
    6    9   56   55   0.1679048526 ABAB
    9    9   56   13   0.1610939637 ABAB
    9    9   13   56   0.1610939637 ABAB
    9    5   56   55   0.1587962731 ABAB
    5    9   55   56   0.1587962731 ABAB
    6    5   13   55  -0.1543472143 ABAB
    5    6   55   13  -0.1543472143 ABAB
    6    6   55   13   0.1443143791 ABAB
    6    6   13   55   0.1443143791 ABAB
        The first-order density matrix is being calculated 
             (Symmetry block 2, perturbation   3)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  19.5 seconds.
  @FORMDXIJ-I, Using CC response density for pair (  1,  1)
  @FORMDXIJ-I, Using CC response density for pair (  1,  2)
  @FORMDXIJ-I, Using CC response density for pair (  2,  4)
  @FORMDXIJ-I, Using CC response density for pair (  3,  5)
  @FORMDXIJ-I, Using CC response density for pair (  1,  2)
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   2.9 seconds.
                     1                     2
                     2                     1
                     3                     4
                     4                     3
 Total CPU time :   0.970214843750000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.750000000000000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.350097656250000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.439941406250000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  24 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 2, perturbation   3)

 CCSD(T) contribution to force constants 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0007913049
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0063764806
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.1569418470       -0.3520857908       -0.1577331520
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000       -0.3853621388
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    4231.0498 seconds.
             1017.88 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       2.2200 seconds.
                3.00 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      16.8800 seconds.
                3.38 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x     0.0000000000
                         O #1 z     0.0000000000
                         O #2 z     0.0000000000


 O #1 1    -0.0098700048            0.0000000000            0.0203356108
 O #1 2    -0.0098700048            0.0000000000           -0.0203356108
 O #2       0.0197400096            0.0000000000            0.0000000000


  Evaluation of 2e integral derivatives required   58.45 seconds.
  contribution to Hessian
        0.0000000000        0.0000000000        0.0000000000
       -0.0197400096        0.0406712216        0.0197400096
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :      58.4500 seconds.
               21.38 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :    1.05000305175781     
 processed    1494224 ao basis integrals from        365 buffers 
 Total CPU time :   0.279998779296875     
 processed    1342360 ao basis integrals from        328 buffers 
 Total CPU time :   0.610000610351562     
 processed    2538175 ao basis integrals from        620 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.759998321533203     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.710002899169922     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.289997100830078     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.409999847412109     
 processed      1789438 ao basis integrals from       2983 buffers 
                     3                     3
                     4                     4
                     1                     1
                     2                     2
 Total CPU time :   0.789997100830078     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.710002899169922     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.289997100830078     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.430000305175781     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.489997863769531     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.680004119873047     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.339996337890625     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.430000305175781     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIIJ integral derivatives.
 3 passes through the AO integral derivative file were needed.
   1494224 AO integral derivatives were read from file DIIIJ.
 Transformation of first index required    1.2 seconds.
 Transformation of remaining indices required    3.8 seconds.
   1791741 MO integral derivatives were written to file DERINT.
 Transformation of DIIJK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   1342360 AO integral derivatives were read from file DIIJK.
 Transformation of first index required    0.7 seconds.
 Transformation of remaining indices required    3.2 seconds.
   1472592 MO integral derivatives were written to file DERINT.
 Transformation of DIJIK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   2538175 AO integral derivatives were read from file DIJIK.
 Transformation of first index required    1.1 seconds.
 Transformation of remaining indices required    2.6 seconds.
   2945184 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   0.2 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   0.6 seconds.
 Tranformation of remaining (unperturbed) indices required   1.5 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   0.3 seconds.
 Tranformation of remaining (unperturbed) indices required   0.9 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.7 seconds.
 Tranformation of remaining (unperturbed) indices required   0.8 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 3, perturbation   2)
        First derivative of the wavefunction is calculated
             (Symmetry block 3, perturbation   2)
 Resorts of perturbed amplitudes and integrals required   0.2 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  36.9 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.20722220E-01.
 Largest element of DIIS residual   :  0.20722220E-01.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.11668423E-01.
 Largest element of DIIS residual   : -0.51382894E-02.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.36822119E-02.
 Largest element of DIIS residual   : -0.13220916E-02.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.29866850E-02.
 Largest element of DIIS residual   : -0.18348700E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector : -0.19050970E-02.
 Largest element of DIIS residual   : -0.15839919E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.15887080E-02.
 Largest element of DIIS residual   : -0.83693953E-03.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.91008905E-03.
 Largest element of DIIS residual   : -0.52482430E-03.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.79077883E-03.
 Largest element of DIIS residual   :  0.69186173E-03.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.32487742E-03.
 Largest element of DIIS residual   : -0.20093708E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.46424711E-03.
 Largest element of DIIS residual   :  0.22204153E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.29377171E-03.
 Largest element of DIIS residual   :  0.25812681E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.27539709E-03.
 Largest element of DIIS residual   :  0.17718920E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.25322306E-03.
 Largest element of DIIS residual   :  0.21468603E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.19229719E-03.
 Largest element of DIIS residual   :  0.13224218E-03.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.19825720E-03.
 Largest element of DIIS residual   :  0.17033980E-03.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.12212134E-03.
 Largest element of DIIS residual   :  0.12303672E-03.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.11778545E-03.
 Largest element of DIIS residual   :  0.51826377E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.10125157E-03.
 Largest element of DIIS residual   :  0.53090797E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.70330987E-04.
 Largest element of DIIS residual   :  0.26283494E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.55252874E-04.
 Largest element of DIIS residual   :  0.36982797E-04.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.17880933E-04.
 Largest element of DIIS residual   : -0.95717684E-05.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.22568726E-04.
 Largest element of DIIS residual   :  0.12149609E-04.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.12202688E-04.
 Largest element of DIIS residual   :  0.85615444E-05.
 Convergence information after    24 iterations: 
 Largest element of residual vector :  0.84401169E-05.
 Largest element of DIIS residual   :  0.70822370E-05.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.70553768E-05.
 Largest element of DIIS residual   :  0.37730961E-05.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.44892330E-05.
 Largest element of DIIS residual   : -0.29255281E-05.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.35410875E-05.
 Largest element of DIIS residual   : -0.16303327E-05.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.25271479E-05.
 Largest element of DIIS residual   : -0.20149558E-05.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.19011310E-05.
 Largest element of DIIS residual   :  0.13414521E-05.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.18154496E-05.
 Largest element of DIIS residual   : -0.63812142E-06.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.13602724E-05.
 Largest element of DIIS residual   : -0.62822347E-06.
 Convergence information after    32 iterations: 
 Largest element of residual vector : -0.54794773E-06.
 Largest element of DIIS residual   :  0.31713477E-06.
 Convergence information after    33 iterations: 
 Largest element of residual vector : -0.27666362E-06.
 Largest element of DIIS residual   : -0.17907905E-06.
 Convergence information after    34 iterations: 
 Largest element of residual vector :  0.21064786E-06.
 Largest element of DIIS residual   :  0.79338758E-07.
 Convergence information after    35 iterations: 
 Largest element of residual vector : -0.12220242E-06.
 Largest element of DIIS residual   : -0.42340075E-07.
 Convergence information after    36 iterations: 
 Largest element of residual vector :  0.31278033E-07.
 Largest element of DIIS residual   : -0.25276856E-07.
 Convergence information after    37 iterations: 
 Largest element of residual vector : -0.35199718E-07.
 Largest element of DIIS residual   : -0.16621922E-07.
 Convergence information after    38 iterations: 
 Largest element of residual vector : -0.25598898E-07.
 Largest element of DIIS residual   : -0.15821393E-07.
 Convergence information after    39 iterations: 
 Largest element of residual vector : -0.20653318E-07.
 Largest element of DIIS residual   : -0.14480079E-07.
 Convergence information after    40 iterations: 
 Largest element of residual vector : -0.13555042E-07.
 Largest element of DIIS residual   : -0.12425309E-07.
 Convergence information after    41 iterations: 
 Largest element of residual vector :  0.13860428E-07.
 Largest element of DIIS residual   : -0.11597099E-07.
 Convergence information after    42 iterations: 
 Largest element of residual vector : -0.11704402E-07.
 Largest element of DIIS residual   : -0.86193397E-08.
 Perturbed amplitude equations converged in    42 iterations.
  Dominant contributions to perturbed wavefunction:
    6    0   92    0  -0.0139151233 AA  
    9    0  113    0  -0.0120288566 AA  
    5    0   92    0   0.0120288566 AA  
    9    9   91   13  -0.0105212520 ABAB
    9    9   13   91  -0.0105212520 ABAB
    9    5   55   91  -0.0101382305 ABAB
    5    9   91   55  -0.0101382305 ABAB
    9    5   91   55  -0.0101382305 ABAB
    5    9   55   91  -0.0101382305 ABAB
    6    6   91   13  -0.0087600263 ABAB
    6    6   13   91  -0.0087600263 ABAB
    6    0   95    0  -0.0079832270 AA  
    9    6   91   56  -0.0077926310 ABAB
    6    9   56   91  -0.0077926310 ABAB
    6    5   13   91   0.0077926310 ABAB
    5    6   91   13   0.0077926310 ABAB
    6    4   95   13  -0.0073958099 ABAB
    4    6   13   95  -0.0073958099 ABAB
    9    6   55   91   0.0073615237 ABAB
    6    9   91   55   0.0073615237 ABAB
  norm of converged amps   0.118873794523734     
   Memory requirement in dtrp1rhfd                4951469
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             1779.80 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.15425729E-01.
 Largest element of DIIS residual   :  0.15425729E-01.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.81026478E-02.
 Largest element of DIIS residual   : -0.24276929E-02.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.27861275E-02.
 Largest element of DIIS residual   :  0.13290335E-02.
 Convergence information after     4 iterations: 
 Largest element of residual vector : -0.20096841E-02.
 Largest element of DIIS residual   : -0.15980031E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector : -0.12307390E-02.
 Largest element of DIIS residual   : -0.11179658E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector : -0.11452083E-02.
 Largest element of DIIS residual   : -0.71115718E-03.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.75420495E-03.
 Largest element of DIIS residual   :  0.36198772E-03.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.60566319E-03.
 Largest element of DIIS residual   :  0.48434318E-03.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.34756816E-03.
 Largest element of DIIS residual   :  0.16042204E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.36110813E-03.
 Largest element of DIIS residual   :  0.32747016E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.20274905E-03.
 Largest element of DIIS residual   :  0.19647511E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.25415827E-03.
 Largest element of DIIS residual   :  0.15495721E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.19352692E-03.
 Largest element of DIIS residual   :  0.13873976E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.13890455E-03.
 Largest element of DIIS residual   :  0.75117173E-04.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.11024491E-03.
 Largest element of DIIS residual   :  0.81181333E-04.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.66792498E-04.
 Largest element of DIIS residual   : -0.43114964E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.79052367E-04.
 Largest element of DIIS residual   :  0.63182788E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector : -0.38126890E-04.
 Largest element of DIIS residual   :  0.33121535E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.51243739E-04.
 Largest element of DIIS residual   :  0.17330414E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.36220843E-04.
 Largest element of DIIS residual   :  0.16444712E-04.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.23987216E-04.
 Largest element of DIIS residual   : -0.67745761E-05.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.12270197E-04.
 Largest element of DIIS residual   : -0.61502404E-05.
 Convergence information after    23 iterations: 
 Largest element of residual vector : -0.63514750E-05.
 Largest element of DIIS residual   : -0.58200773E-05.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.55255873E-05.
 Largest element of DIIS residual   : -0.54273919E-05.
 Convergence information after    25 iterations: 
 Largest element of residual vector : -0.48169929E-05.
 Largest element of DIIS residual   : -0.30775579E-05.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.35096344E-05.
 Largest element of DIIS residual   : -0.26173809E-05.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.15313559E-05.
 Largest element of DIIS residual   : -0.11245926E-05.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.15520940E-05.
 Largest element of DIIS residual   : -0.14196942E-05.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.97728352E-06.
 Largest element of DIIS residual   : -0.43718029E-06.
 Convergence information after    30 iterations: 
 Largest element of residual vector :  0.56649548E-06.
 Largest element of DIIS residual   :  0.49046134E-06.
 Convergence information after    31 iterations: 
 Largest element of residual vector :  0.40351766E-06.
 Largest element of DIIS residual   :  0.31278367E-06.
 Convergence information after    32 iterations: 
 Largest element of residual vector :  0.37667911E-06.
 Largest element of DIIS residual   :  0.30754141E-06.
 Convergence information after    33 iterations: 
 Largest element of residual vector :  0.28617729E-06.
 Largest element of DIIS residual   :  0.26566197E-06.
 Convergence information after    34 iterations: 
 Largest element of residual vector :  0.20646667E-06.
 Largest element of DIIS residual   :  0.13088012E-06.
 Convergence information after    35 iterations: 
 Largest element of residual vector :  0.18895725E-06.
 Largest element of DIIS residual   :  0.13233215E-06.
 Convergence information after    36 iterations: 
 Largest element of residual vector :  0.85110697E-07.
 Largest element of DIIS residual   :  0.31415550E-07.
 Convergence information after    37 iterations: 
 Largest element of residual vector : -0.40578282E-07.
 Largest element of DIIS residual   : -0.34852797E-07.
 Convergence information after    38 iterations: 
 Largest element of residual vector : -0.20697392E-07.
 Largest element of DIIS residual   : -0.16784044E-07.
 Convergence information after    39 iterations: 
 Largest element of residual vector : -0.28550206E-07.
 Largest element of DIIS residual   : -0.23461236E-07.
 Convergence information after    40 iterations: 
 Largest element of residual vector : -0.20144979E-07.
 Largest element of DIIS residual   : -0.67022421E-08.
 Perturbed Lambda equations converged in    40 iterations.
  Dominant contributions to perturbed wavefunction:
    6    6   91   13  -0.0165257048 ABAB
    6    6   13   91  -0.0165257048 ABAB
    6    0   92    0  -0.0140401486 AA  
    9    6   91   55   0.0137195448 ABAB
    6    9   55   91   0.0137195448 ABAB
    9    6   91   56  -0.0135304158 ABAB
    6    9   56   91  -0.0135304158 ABAB
    6    5   13   91   0.0135304158 ABAB
    5    6   91   13   0.0135304158 ABAB
    9    6   56   91  -0.0134362641 ABAB
    6    9   91   56  -0.0134362641 ABAB
    6    5   91   13   0.0134362641 ABAB
    5    6   13   91   0.0134362641 ABAB
   10    0   14    0  -0.0129266760 AA  
    9    5   55   91  -0.0119084730 ABAB
    5    9   91   55  -0.0119084730 ABAB
    9    5   91   55  -0.0119084730 ABAB
    5    9   55   91  -0.0119084730 ABAB
    5    5   91   13  -0.0105074732 ABAB
    5    5   13   91  -0.0105074732 ABAB
        The first-order density matrix is being calculated 
             (Symmetry block 3, perturbation   2)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  23.8 seconds.
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   2.3 seconds.
                     1                     3
                     2                     4
                     3                     1
                     4                     2
 Total CPU time :   0.319824218750000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.580078125000000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.290039062500000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.449951171875000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  18 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 3, perturbation   2)

 CCSD(T) contribution to force constants 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000       -0.0014751340        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
       -0.0300673754        0.0315425094        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    2762.6699 seconds.
            51161.25 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       2.1800 seconds.
                2.88 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      14.7100 seconds.
                3.00 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x     0.0000000000
                         O #1 z     0.0000000000
                         O #2 z     0.0000000000


 O #1 1     0.0000000000            0.0019380743            0.0000000000
 O #1 2     0.0000000000            0.0019380743            0.0000000000
 O #2       0.0000000000           -0.0038761485            0.0000000000


  Evaluation of 2e integral derivatives required   59.33 seconds.
  contribution to Hessian
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0038761485       -0.0038761485        0.0000000000
  @CHECKOUT-I, Total execution time :      59.4600 seconds.
               22.25 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xsdcc
  @GETMEM-I,   Allocated    1907 MB of main memory.
  relativistic                     0
 Vibrational frequencies and infrared intensities are calculated
 at the CCSD(T) level within the harmonic approximation.
 G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated.
 AO based algorithm is used.
 Perturbed canonical orbitals are used.
 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b)
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.360000610351562     
 processed    1582212 ao basis integrals from        387 buffers 
 Total CPU time :   0.359996795654297     
 processed    1595670 ao basis integrals from        390 buffers 
 Total CPU time :   0.870002746582031     
 processed    3078425 ao basis integrals from        752 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.299999237060547     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.629997253417969     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.330001831054688     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.560001373291016     
 processed      1789438 ao basis integrals from       2983 buffers 
                     4                     4
                     3                     3
                     2                     2
                     1                     1
 Total CPU time :   0.279998779296875     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.580001831054688     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.299995422363281     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.430000305175781     
 processed      1789438 ao basis integrals from       2983 buffers 
                     1                     1
                     2                     2
                     3                     3
                     4                     4
 Total CPU time :   0.839996337890625     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.699996948242188     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.319999694824219     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.420005798339844     
 processed      1789438 ao basis integrals from       2983 buffers 
 Transformation of derivative integrals from AO to MO basis:
 RHF transformation
 Transformation of DIIIJ integral derivatives.
 3 passes through the AO integral derivative file were needed.
   1582212 AO integral derivatives were read from file DIIIJ.
 Transformation of first index required    0.9 seconds.
 Transformation of remaining indices required    2.9 seconds.
   1537818 MO integral derivatives were written to file DERINT.
 Transformation of DIIJK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   1595670 AO integral derivatives were read from file DIIJK.
 Transformation of first index required    0.3 seconds.
 Transformation of remaining indices required    2.0 seconds.
   1555224 MO integral derivatives were written to file DERINT.
 Transformation of DIJIK integral derivatives.
 2 passes through the AO integral derivative file were needed.
   3078425 AO integral derivatives were read from file DIJIK.
 Transformation of first index required    0.7 seconds.
 Transformation of remaining indices required    4.9 seconds.
   3110448 MO integral derivatives were written to file DERINT.
 Formation of <ab||ci>^chi using AO integrals:
 Transformation of IIII integrals:
 1 pass through the AO integral file was needed.
    794710 AO integrals were read from file IIII.
 Tranformation of first (perturbed) index required   0.1 seconds.
 Tranformation of remaining (unperturbed) indices required   0.5 seconds.
 Transformation of IIJJ integrals:
 1 pass through the AO integral file was needed.
   1431890 AO integrals were read from file IIJJ.
 Tranformation of first (perturbed) index required   1.0 seconds.
 Tranformation of remaining (unperturbed) indices required   1.2 seconds.
 Transformation of IJIJ integrals:
 1 pass through the AO integral file was needed.
   2642572 AO integrals were read from file IJIJ.
 Tranformation of first (perturbed) index required   0.7 seconds.
 Tranformation of remaining (unperturbed) indices required   1.5 seconds.
 Transformation of IJKL integrals:
 1 pass through the AO integral file was needed.
   1789438 AO integrals were read from file IJKL.
 Tranformation of first (perturbed) index required   0.4 seconds.
 Tranformation of remaining (unperturbed) indices required   0.8 seconds.
        MO basis integral derivatives are being calculated
             (Symmetry block 4, perturbation   1)
        First derivative of the wavefunction is calculated
             (Symmetry block 4, perturbation   1)
 Resorts of perturbed amplitudes and integrals required   0.3 seconds.
 Construction of <Phi|(dH_N/dx exp(T))c|0> required  27.5 seconds.
 Starting iterative solution of the perturbed CC equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.35891937E-01.
 Largest element of DIIS residual   :  0.35891937E-01.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.20210301E-01.
 Largest element of DIIS residual   :  0.88997783E-02.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.63777780E-02.
 Largest element of DIIS residual   :  0.22899298E-02.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.51730901E-02.
 Largest element of DIIS residual   :  0.31780880E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.32997249E-02.
 Largest element of DIIS residual   :  0.27435545E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.27517230E-02.
 Largest element of DIIS residual   :  0.14496218E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.15763205E-02.
 Largest element of DIIS residual   :  0.90902236E-03.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.13696691E-02.
 Largest element of DIIS residual   :  0.11983397E-02.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.56270420E-03.
 Largest element of DIIS residual   :  0.34803323E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.80409958E-03.
 Largest element of DIIS residual   :  0.38458720E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.50882753E-03.
 Largest element of DIIS residual   :  0.44708876E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.47700175E-03.
 Largest element of DIIS residual   :  0.30690069E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.43859521E-03.
 Largest element of DIIS residual   :  0.37184711E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.33306849E-03.
 Largest element of DIIS residual   :  0.22905017E-03.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.34339154E-03.
 Largest element of DIIS residual   :  0.29503719E-03.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.21152036E-03.
 Largest element of DIIS residual   :  0.21310585E-03.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.20401039E-03.
 Largest element of DIIS residual   :  0.89765917E-04.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.17537286E-03.
 Largest element of DIIS residual   :  0.91955958E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.12181684E-03.
 Largest element of DIIS residual   : -0.33208124E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.95700784E-04.
 Largest element of DIIS residual   :  0.64056084E-04.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.30970684E-04.
 Largest element of DIIS residual   :  0.16578789E-04.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.39090179E-04.
 Largest element of DIIS residual   : -0.21043741E-04.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.21135675E-04.
 Largest element of DIIS residual   :  0.14829030E-04.
 Convergence information after    24 iterations: 
 Largest element of residual vector : -0.14618711E-04.
 Largest element of DIIS residual   : -0.12266794E-04.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.12220271E-04.
 Largest element of DIIS residual   : -0.65351941E-05.
 Convergence information after    26 iterations: 
 Largest element of residual vector : -0.77755797E-05.
 Largest element of DIIS residual   : -0.50671634E-05.
 Convergence information after    27 iterations: 
 Largest element of residual vector : -0.61333435E-05.
 Largest element of DIIS residual   : -0.28238190E-05.
 Convergence information after    28 iterations: 
 Largest element of residual vector : -0.43771485E-05.
 Largest element of DIIS residual   : -0.34900059E-05.
 Convergence information after    29 iterations: 
 Largest element of residual vector : -0.32928555E-05.
 Largest element of DIIS residual   : -0.23234632E-05.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.31444509E-05.
 Largest element of DIIS residual   : -0.11052587E-05.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.23560610E-05.
 Largest element of DIIS residual   : -0.10881150E-05.
 Convergence information after    32 iterations: 
 Largest element of residual vector : -0.94907329E-06.
 Largest element of DIIS residual   : -0.54929354E-06.
 Convergence information after    33 iterations: 
 Largest element of residual vector : -0.47919544E-06.
 Largest element of DIIS residual   : -0.31017400E-06.
 Convergence information after    34 iterations: 
 Largest element of residual vector :  0.36485279E-06.
 Largest element of DIIS residual   : -0.13741877E-06.
 Convergence information after    35 iterations: 
 Largest element of residual vector : -0.21166080E-06.
 Largest element of DIIS residual   : -0.73335162E-07.
 Convergence information after    36 iterations: 
 Largest element of residual vector : -0.42554928E-07.
 Largest element of DIIS residual   : -0.43780797E-07.
 Convergence information after    37 iterations: 
 Largest element of residual vector :  0.60967695E-07.
 Largest element of DIIS residual   :  0.28790011E-07.
 Convergence information after    38 iterations: 
 Largest element of residual vector :  0.44338589E-07.
 Largest element of DIIS residual   :  0.27403454E-07.
 Convergence information after    39 iterations: 
 Largest element of residual vector :  0.35772593E-07.
 Largest element of DIIS residual   :  0.25080230E-07.
 Convergence information after    40 iterations: 
 Largest element of residual vector :  0.23478021E-07.
 Largest element of DIIS residual   : -0.21521270E-07.
 Convergence information after    41 iterations: 
 Largest element of residual vector :  0.24006964E-07.
 Largest element of DIIS residual   : -0.20086784E-07.
 Convergence information after    42 iterations: 
 Largest element of residual vector : -0.20272631E-07.
 Largest element of DIIS residual   : -0.14929191E-07.
 Convergence information after    43 iterations: 
 Largest element of residual vector :  0.13937647E-07.
 Largest element of DIIS residual   : -0.10612011E-07.
 Convergence information after    44 iterations: 
 Largest element of residual vector :  0.11855039E-07.
 Largest element of DIIS residual   : -0.93754159E-08.
 Perturbed amplitude equations converged in    44 iterations.
  Dominant contributions to perturbed wavefunction:
    6    0  113    0   0.0241016996 AA  
    5    0  113    0   0.0208345908 AA  
    9    0   92    0   0.0208345908 AA  
    5    5   91   56   0.0182233425 ABAB
    5    5   56   91   0.0182233425 ABAB
    5    5   91   55   0.0175599302 ABAB
    5    5   55   91   0.0175599302 ABAB
    9    9   91   55  -0.0175599302 ABAB
    9    9   55   91  -0.0175599302 ABAB
    6    6   91   56   0.0151728108 ABAB
    6    6   56   91   0.0151728108 ABAB
    6    0  116    0   0.0138273549 AA  
    9    6   91   13   0.0134972321 ABAB
    6    9   13   91   0.0134972321 ABAB
    6    5   56   91   0.0134972321 ABAB
    5    6   91   56   0.0134972321 ABAB
    8    6   56  116   0.0128099179 ABAB
    6    8  116   56   0.0128099179 ABAB
    6    5   91   55   0.0127505331 ABAB
    5    6   55   91   0.0127505331 ABAB
  norm of converged amps   0.205895458213435     
   Memory requirement in dtrp1rhfd                4948601
  There are                    352  ijk combinations. 
 PARA: timing for (T) xsdcc             1832.17 seconds.
 Starting iterative solution of the perturbed Lambda equations.
 The DIIS procedure is used to accelerate convergence.
 Convergence criterion is 10**(-8).
 Maximum number of iterations is 512.
 Convergence information after     1 iterations: 
 Largest element of residual vector :  0.26718168E-01.
 Largest element of DIIS residual   :  0.26718168E-01.
 Convergence information after     2 iterations: 
 Largest element of residual vector : -0.14034179E-01.
 Largest element of DIIS residual   :  0.42048833E-02.
 Convergence information after     3 iterations: 
 Largest element of residual vector :  0.48257284E-02.
 Largest element of DIIS residual   :  0.23019711E-02.
 Convergence information after     4 iterations: 
 Largest element of residual vector :  0.34808755E-02.
 Largest element of DIIS residual   :  0.27678245E-02.
 Convergence information after     5 iterations: 
 Largest element of residual vector :  0.21317041E-02.
 Largest element of DIIS residual   :  0.19363744E-02.
 Convergence information after     6 iterations: 
 Largest element of residual vector :  0.19835604E-02.
 Largest element of DIIS residual   :  0.12317598E-02.
 Convergence information after     7 iterations: 
 Largest element of residual vector :  0.13063379E-02.
 Largest element of DIIS residual   :  0.62699283E-03.
 Convergence information after     8 iterations: 
 Largest element of residual vector :  0.10490527E-02.
 Largest element of DIIS residual   :  0.83891619E-03.
 Convergence information after     9 iterations: 
 Largest element of residual vector :  0.60201557E-03.
 Largest element of DIIS residual   :  0.27786512E-03.
 Convergence information after    10 iterations: 
 Largest element of residual vector :  0.62546487E-03.
 Largest element of DIIS residual   :  0.56720100E-03.
 Convergence information after    11 iterations: 
 Largest element of residual vector :  0.35117677E-03.
 Largest element of DIIS residual   :  0.34030899E-03.
 Convergence information after    12 iterations: 
 Largest element of residual vector :  0.44022045E-03.
 Largest element of DIIS residual   :  0.26839692E-03.
 Convergence information after    13 iterations: 
 Largest element of residual vector :  0.33520241E-03.
 Largest element of DIIS residual   :  0.24030693E-03.
 Convergence information after    14 iterations: 
 Largest element of residual vector :  0.24059241E-03.
 Largest element of DIIS residual   :  0.13010777E-03.
 Convergence information after    15 iterations: 
 Largest element of residual vector :  0.19095189E-03.
 Largest element of DIIS residual   :  0.14061165E-03.
 Convergence information after    16 iterations: 
 Largest element of residual vector :  0.11568928E-03.
 Largest element of DIIS residual   :  0.74678488E-04.
 Convergence information after    17 iterations: 
 Largest element of residual vector :  0.13692448E-03.
 Largest element of DIIS residual   :  0.10943762E-03.
 Convergence information after    18 iterations: 
 Largest element of residual vector :  0.66038905E-04.
 Largest element of DIIS residual   :  0.57369354E-04.
 Convergence information after    19 iterations: 
 Largest element of residual vector :  0.88758512E-04.
 Largest element of DIIS residual   :  0.30018240E-04.
 Convergence information after    20 iterations: 
 Largest element of residual vector :  0.62737940E-04.
 Largest element of DIIS residual   :  0.28484234E-04.
 Convergence information after    21 iterations: 
 Largest element of residual vector :  0.41548390E-04.
 Largest element of DIIS residual   :  0.11734835E-04.
 Convergence information after    22 iterations: 
 Largest element of residual vector :  0.21253635E-04.
 Largest element of DIIS residual   :  0.10653371E-04.
 Convergence information after    23 iterations: 
 Largest element of residual vector :  0.11001890E-04.
 Largest element of DIIS residual   :  0.10081459E-04.
 Convergence information after    24 iterations: 
 Largest element of residual vector :  0.95712980E-05.
 Largest element of DIIS residual   :  0.94012014E-05.
 Convergence information after    25 iterations: 
 Largest element of residual vector :  0.83438531E-05.
 Largest element of DIIS residual   :  0.53309240E-05.
 Convergence information after    26 iterations: 
 Largest element of residual vector :  0.60793116E-05.
 Largest element of DIIS residual   :  0.45338879E-05.
 Convergence information after    27 iterations: 
 Largest element of residual vector :  0.26526982E-05.
 Largest element of DIIS residual   :  0.19480628E-05.
 Convergence information after    28 iterations: 
 Largest element of residual vector :  0.26886205E-05.
 Largest element of DIIS residual   :  0.24592842E-05.
 Convergence information after    29 iterations: 
 Largest element of residual vector :  0.16929071E-05.
 Largest element of DIIS residual   :  0.75731596E-06.
 Convergence information after    30 iterations: 
 Largest element of residual vector : -0.98126189E-06.
 Largest element of DIIS residual   : -0.84952256E-06.
 Convergence information after    31 iterations: 
 Largest element of residual vector : -0.69892383E-06.
 Largest element of DIIS residual   : -0.54174147E-06.
 Convergence information after    32 iterations: 
 Largest element of residual vector : -0.65243948E-06.
 Largest element of DIIS residual   : -0.53266133E-06.
 Convergence information after    33 iterations: 
 Largest element of residual vector : -0.49567191E-06.
 Largest element of DIIS residual   : -0.46014621E-06.
 Convergence information after    34 iterations: 
 Largest element of residual vector : -0.35760095E-06.
 Largest element of DIIS residual   : -0.22672229E-06.
 Convergence information after    35 iterations: 
 Largest element of residual vector : -0.32730138E-06.
 Largest element of DIIS residual   : -0.22923852E-06.
 Convergence information after    36 iterations: 
 Largest element of residual vector : -0.14745359E-06.
 Largest element of DIIS residual   :  0.54420511E-07.
 Convergence information after    37 iterations: 
 Largest element of residual vector : -0.70318016E-07.
 Largest element of DIIS residual   : -0.60395091E-07.
 Convergence information after    38 iterations: 
 Largest element of residual vector : -0.35876774E-07.
 Largest element of DIIS residual   : -0.29093009E-07.
 Convergence information after    39 iterations: 
 Largest element of residual vector : -0.49481040E-07.
 Largest element of DIIS residual   : -0.40659531E-07.
 Convergence information after    40 iterations: 
 Largest element of residual vector : -0.34914821E-07.
 Largest element of DIIS residual   : -0.11615452E-07.
 Convergence information after    41 iterations: 
 Largest element of residual vector : -0.22368588E-07.
 Largest element of DIIS residual   : -0.73508866E-08.
 Perturbed Lambda equations converged in    41 iterations.
  Dominant contributions to perturbed wavefunction:
    6    6   91   56   0.0286233602 ABAB
    6    6   56   91   0.0286233602 ABAB
    6    0  113    0   0.0243182464 AA  
    6    5   55   91   0.0237629473 ABAB
    5    6   91   55   0.0237629473 ABAB
    6    5   56   91   0.0234353638 ABAB
    5    6   91   56   0.0234353638 ABAB
    9    6   91   13   0.0234353638 ABAB
    6    9   13   91   0.0234353638 ABAB
    6    5   91   56   0.0232722918 ABAB
    5    6   56   91   0.0232722918 ABAB
    9    6   13   91   0.0232722918 ABAB
    6    9   91   13   0.0232722918 ABAB
   10    0   57    0   0.0223896531 AA  
    5    5   91   55   0.0206260775 ABAB
    5    5   55   91   0.0206260775 ABAB
    9    9   91   55  -0.0206260775 ABAB
    9    9   55   91  -0.0206260775 ABAB
    9    9   91   56   0.0181994767 ABAB
    9    9   56   91   0.0181994767 ABAB
        The first-order density matrix is being calculated 
             (Symmetry block 4, perturbation   1)
  There are                     52  special pairs.
 Calculation of the contributions of <pq||rs> to dI(i,j)/dx
 required   0.1 seconds.
 Calculation of the contributions of <pq||rs> to dI(a,b)/dx
 required  18.6 seconds.
 Calculation of the contributions of <pq||rs> to dI(i,a)/dx
 required   1.9 seconds.
                     1                     4
                     2                     3
                     3                     2
                     4                     1
 Total CPU time :   0.600097656250000     
 processed       794710 ao basis integrals from       1325 buffers 
 Total CPU time :   0.689941406250000     
 processed      2642572 ao basis integrals from       4405 buffers 
 Total CPU time :   0.270019531250000     
 processed      1431890 ao basis integrals from       2387 buffers 
 Total CPU time :   0.420166015625000     
 processed      1789438 ao basis integrals from       2983 buffers 
 First-order Z-vector equations are solved for 1 perturbation.
 Convergence reached after  18 iterations.
        U*G(pq,rs) contribution is being calculated
             (Symmetry block 4, perturbation   1)

 CCSD(T) contribution to force constants 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0946275348

 CCSD(T) contribution to dipole derivatives 

        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
  @CHECKOUT-I, Total execution time :    2842.8999 seconds.
              799.75 seconds walltime passed
 --executable xsdcc finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO derivative gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       1.9100 seconds.
                2.75 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      20.8000 seconds.
                4.00 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x     0.0000000000
                         O #1 z     0.0000000000
                         O #2 z     0.0000000000


 O #1 1     0.0000000000           -0.0058142257            0.0000000000
 O #1 2     0.0000000000            0.0058142257            0.0000000000
 O #2       0.0000000000            0.0000000000            0.0000000000


  Evaluation of 2e integral derivatives required   57.33 seconds.
  contribution to Hessian
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000        0.0000000000
        0.0000000000        0.0000000000       -0.0116284513
  @CHECKOUT-I, Total execution time :      57.5900 seconds.
               20.00 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xanti
  @GETMEM-I,   Allocated    1907 MB of main memory.
 CCSD(T) MO gammas will be sorted to Mulliken order.
  @CHECKOUT-I, Total execution time :       2.0600 seconds.
                3.00 seconds walltime passed
 --executable xanti finished with status            0
 --invoking executable xbcktrn
  @GETMEM-I,   Allocated    1907 MB of main memory.
  @CHECKOUT-I, Total execution time :      21.3400 seconds.
                4.38 seconds walltime passed
 --executable xbcktrn finished with status            0
 --invoking executable xvdint
  @GETMEM-I,   Allocated    1907 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT hessians and dipole derivatives.
 Spherical gaussians are used.

                     Kinetic energy integral gradient
                     --------------------------------

                         O #1 x     0.0535529948
                         O #1 z    -0.0309188360
                         O #2 z     0.0309188360


 O #1 1     0.0267764974            0.0000000000           -0.0154594180
 O #1 2    -0.0267764974            0.0000000000           -0.0154594180
 O #2       0.0000000000            0.0000000000            0.0309188360



                   Nuclear attraction integral gradient
                   ------------------------------------

                         O #1 x   -23.2427631469
                         O #1 z    13.4192155596
                         O #2 z   -13.4192155596


 O #1 1   -11.6213815735            0.0000000000            6.7096077798
 O #1 2    11.6213815735            0.0000000000            6.7096077798
 O #2       0.0000000000            0.0000000000          -13.4192155596



                      Reorthonormalization gradient
                      -----------------------------

                         O #1 x     0.0203696318
                         O #1 z    -0.0117604124
                         O #2 z     0.0117604124


 O #1 1     0.0101848159            0.0000000000           -0.0058802062
 O #1 2    -0.0101848159            0.0000000000           -0.0058802062
 O #2       0.0000000000            0.0000000000            0.0117604124



                     Kinetic energy integral Hessian
                     -------------------------------


           Symmetry 1

           O #1 x      O #1 z      O #2 z

 O #1 x    0.027370
 O #1 z   -0.012382    0.009123
 O #2 z    0.012382   -0.009123    0.009123


           Symmetry 2

           O #1 x      O #1 z      O #2 x

 O #1 x   -0.005174
 O #1 z   -0.012382   -0.015523
 O #2 x    0.005174    0.012382   -0.005174


           Symmetry 3

           O #1 y      O #2 y

 O #1 y   -0.011880
 O #2 y    0.011880   -0.011880


           Symmetry 4

           O #1 y

 O #1 y   -0.035639




           O #1 x      O #1 y      O #1 z      O #2 x      O #2 y      O #2 z

 O #1 x    0.005549
 O #1 y    0.000000   -0.011880
 O #1 z   -0.006191    0.000000   -0.001600

 O #2 x   -0.008136    0.000000    0.000000    0.005549
 O #2 y    0.000000    0.005940    0.000000    0.000000   -0.011880
 O #2 z    0.000000    0.000000    0.006162    0.006191    0.000000   -0.001600

 O #2 x    0.002587    0.000000    0.006191    0.002587    0.000000   -0.006191
 O #2 y    0.000000    0.005940    0.000000    0.000000    0.005940    0.000000
 O #2 z    0.006191    0.000000   -0.004562   -0.006191    0.000000   -0.004562


           O #2 x      O #2 y      O #2 z

 O #2 x   -0.005174
 O #2 y    0.000000   -0.011880
 O #2 z    0.000000    0.000000    0.009123




                   Nuclear attraction integral Hessian
                   -----------------------------------


           Symmetry 1

           O #1 x      O #1 z      O #2 z

 O #1 x  -13.045369
 O #1 z    4.786471   -4.348456
 O #2 z   -4.786471    4.348456   -4.348456


           Symmetry 2

           O #1 x      O #1 z      O #2 x

 O #1 x    1.207950
 O #1 z    4.837507    3.623850
 O #2 x   -1.207950   -4.837507    1.207950


           Symmetry 3

           O #1 y      O #2 y

 O #1 y    3.894461
 O #2 y   -3.894461    3.894461


           Symmetry 4

           O #1 y

 O #1 y   11.683382




           O #1 x      O #1 y      O #1 z      O #2 x      O #2 y      O #2 z

 O #1 x   -2.959355
 O #1 y    0.000000    3.894461
 O #1 z    2.405995    0.000000   -0.181151

 O #2 x    3.563330    0.000000    0.012759   -2.959355
 O #2 y    0.000000   -1.947230    0.000000    0.000000    3.894461
 O #2 z   -0.012759    0.000000   -1.993077   -2.405995    0.000000   -0.181151

 O #2 x   -0.603975    0.000000   -2.418754   -0.603975    0.000000    2.418754
 O #2 y    0.000000   -1.947230    0.000000    0.000000   -1.947230    0.000000
 O #2 z   -2.393235    0.000000    2.174228    2.393235    0.000000    2.174228


           O #2 x      O #2 y      O #2 z

 O #2 x    1.207950
 O #2 y    0.000000    3.894461
 O #2 z    0.000000    0.000000   -4.348456




                Highest order reorthonormalization Hessian
                ------------------------------------------


           Symmetry 1

           O #1 x      O #1 z      O #2 z

 O #1 x   -0.037849
 O #1 z   -0.000989   -0.012616
 O #2 z    0.000989    0.012616   -0.012616


           Symmetry 2

           O #1 x      O #1 z      O #2 x

 O #1 x   -0.013759
 O #1 z   -0.000989   -0.041277
 O #2 x    0.013759    0.000989   -0.013759


           Symmetry 3

           O #1 y      O #2 y

 O #1 y   -0.016137
 O #2 y    0.016137   -0.016137


           Symmetry 4

           O #1 y

 O #1 y   -0.048412




           O #1 x      O #1 y      O #1 z      O #2 x      O #2 y      O #2 z

 O #1 x   -0.012902
 O #1 y    0.000000   -0.016137
 O #1 z   -0.000495    0.000000   -0.013473

 O #2 x    0.006023    0.000000    0.000000   -0.012902
 O #2 y    0.000000    0.008069    0.000000    0.000000   -0.016137
 O #2 z    0.000000    0.000000    0.007165    0.000495    0.000000   -0.013473

 O #2 x    0.006879    0.000000    0.000495    0.006879    0.000000   -0.000495
 O #2 y    0.000000    0.008069    0.000000    0.000000    0.008069    0.000000
 O #2 z    0.000495    0.000000    0.006308   -0.000495    0.000000    0.006308


           O #2 x      O #2 y      O #2 z

 O #2 x   -0.013759
 O #2 y    0.000000   -0.016137
 O #2 z    0.000000    0.000000   -0.012616




                Electronic contributions to dipole moment
                -----------------------------------------

                               au             Debye

                    z      0.00000000      0.00000000

  Conversion factor used: 1 a.u. =   2.54174691 Debye 



   Electronic contributions to static part of dipole moment derivatives
   --------------------------------------------------------------------


                     Total dipole moment derivatives
                     -------------------------------


           Symmetry 1
                              Ez

               O #1 x    -0.03127945
               O #1 z   -16.01805920
               O #2 z    -7.98194080

           Symmetry 2
                              Ex

               O #1 x   -15.98194080
               O #1 z    -0.03127945
               O #2 x    -8.01805920

           Symmetry 3
                              Ey

               O #1 y   -16.00000000
               O #2 y    -8.00000000



                       Ex          Ey          Ez

      O #11   x   -7.990970    0.000000   -0.015640
      O #11   y    0.000000   -8.000000    0.000000
      O #11   z   -0.015640    0.000000   -8.009030

      O #12   x   -7.990970    0.000000    0.015640
      O #12   y    0.000000   -8.000000    0.000000
      O #12   z    0.015640    0.000000   -8.009030

      O #2    x   -8.018059    0.000000    0.000000
      O #2    y    0.000000   -8.000000    0.000000
      O #2    z    0.000000    0.000000   -7.981941

  Evaluation of 1e integral derivatives required    1.01 seconds.
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         O #1 x    11.3466629154
                         O #1 z    -6.5509988886
                         O #2 z     6.5509988886


 O #1 1     5.6733314577            0.0000000000           -3.2754994443
 O #1 2    -5.6733314577            0.0000000000           -3.2754994443
 O #2       0.0000000000            0.0000000000            6.5509988886


  Evaluation of 2e integral derivatives required  142.45 seconds.

                            Molecular gradient
                            ------------------

                         O #1 x     0.0000000003
                         O #1 z    -0.0000000001
                         O #2 z     0.0000000001


 O #1 1     0.0000000001            0.0000000000           -0.0000000001
 O #1 2    -0.0000000001            0.0000000000           -0.0000000001
 O #2       0.0000000000            0.0000000000            0.0000000001


  Molecular gradient norm 0.335E-09

                            Molecular hessian
                            -----------------


           Symmetry 1

           O #1 x      O #1 z      O #2 z

 O #1 x   -0.744033
 O #1 z    0.083878   -0.248011
 O #2 z   -0.083878    0.248011   -0.248011


           Symmetry 2

           O #1 x      O #1 z      O #2 x

 O #1 x   -0.099792
 O #1 z    0.172844   -0.299376
 O #2 x    0.099792   -0.172844   -0.099792


           Symmetry 3

           O #1 y      O #2 y

 O #1 y    0.000000
 O #2 y    0.000000    0.000000


           Symmetry 4

           O #1 y

 O #1 y    0.000000




           O #1 x      O #1 y      O #1 z      O #2 x      O #2 y      O #2 z

 O #1 x   -0.210956
 O #1 y    0.000000    0.000000
 O #1 z    0.064181    0.000000   -0.136847

 O #2 x    0.161060    0.000000    0.022242   -0.210956
 O #2 y    0.000000    0.000000    0.000000    0.000000    0.000000
 O #2 z   -0.022242    0.000000    0.012841   -0.064181    0.000000   -0.136847

 O #2 x    0.049896    0.000000   -0.086422    0.049896    0.000000    0.086422
 O #2 y    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
 O #2 z   -0.041939    0.000000    0.124005    0.041939    0.000000    0.124005


           O #2 x      O #2 y      O #2 z

 O #2 x   -0.099792
 O #2 y    0.000000    0.000000
 O #2 z    0.000000    0.000000   -0.248011




                           Total dipole moment
                           -------------------

                               au             Debye

                    z      0.00000000      0.00000000

  Conversion factor used: 1 a.u. =   2.54174691 Debye 



                     Total dipole moment derivatives
                     -------------------------------


           Symmetry 1
                              Ez

               O #1 x    -0.24144148
               O #1 z    -0.13939652
               O #2 z     0.13939652

           Symmetry 2
                              Ex

               O #1 x     0.13939586
               O #1 z    -0.24144068
               O #2 x    -0.13939586

           Symmetry 3
                              Ey

               O #1 y     0.00000000
               O #2 y     0.00000000



                       Ex          Ey          Ez

      O #11   x    0.069698    0.000000   -0.120721
      O #11   y    0.000000    0.000000    0.000000
      O #11   z   -0.120720    0.000000   -0.069698

      O #12   x    0.069698    0.000000    0.120721
      O #12   y    0.000000    0.000000    0.000000
      O #12   z    0.120720    0.000000   -0.069698

      O #2    x   -0.139396    0.000000    0.000000
      O #2    y    0.000000    0.000000    0.000000
      O #2    z    0.000000    0.000000    0.139397

  @CHECKOUT-I, Total execution time :     143.4600 seconds.
               52.25 seconds walltime passed
 --executable xvdint finished with status            0
 --invoking executable xjoda
  masses used (in AMU) in vibrational analysis: 
  15.994914630     15.994914630     15.994914630
 number of irreducible representations                     4
                     Normal Coordinate Analysis
  ----------------------------------------------------------------
    Irreducible         Harmonic       Infrared        Type 
   Representation       Frequency      Intensity 
  ----------------------------------------------------------------
                       (cm-1)         (km/mol)
  ----------------------------------------------------------------
      A1'                857.0890i        0.0000       VIBRATION 
       E'                703.2690i        3.5529       VIBRATION 
       E'                703.2690i        3.5529       VIBRATION 
      ----                 0.6110i        0.0000       ROTATION  
      ----                 0.3708i        0.0000       ROTATION  
      ----                 0.3699i        0.0000       ROTATION  
      ----                 0.0000i        0.0000      TRANSLATION
      ----                 0.0000i        0.0000      TRANSLATION
      ----                 0.0026         0.0000      TRANSLATION
  ----------------------------------------------------------------
 
 
                                   Normal Coordinates 

              A1'                        E'                        E' 
               857.09i                   703.27i                   703.27i
             VIBRATION                 VIBRATION                 VIBRATION 
 O      0.500 0.0000 -0.2887    0.5000  0.0000  0.2887    0.2887  0.0000 -0.5000
 O      0.000 0.0000  0.5774    0.0000  0.0000 -0.5774   -0.5774  0.0000  0.0000
 O     -0.500 0.0000 -0.2887   -0.5000  0.0000  0.2887    0.2887  0.0000  0.5000




 O    
 O    
 O    
            Gradient vector in normal coordinate representation
         ----------------------------------------------------------
   i    W(I)     dE/dQ(i)     dE/dq      dE/dq     [dE/dQ(i)]/w(i)
                              (cm-1)      (eV)        (relative)
         ----------------------------------------------------------
    1   857.09  0.0000000001      0.00001      0.00000   0.0000000000
    2   703.27  0.0000000000      0.00000      0.00000   0.0000000000
    3   703.27  0.0000000000      0.00000      0.00000   0.0000000000
         ----------------------------------------------------------
 
                      Normal modes in internal coordinates 
---------------------------------------------------------------------------
            857.089       703.269       703.269         0.611         0.371
---------------------------------------------------------------------------
B1         0.000000      0.000000      0.000000      0.000000      0.000000
B2        -0.577350     -0.337660     -0.625714      0.000527      0.000000
A1         0.000000      0.000000      0.000000      0.000000      0.043872
B2        -0.577350      0.675320      0.000000      0.000000      0.000000
A1         0.000000      0.000000      0.000000      0.000000     -0.087745
D1         0.000000     -0.251362      0.465795      0.000392      0.000000
B2        -0.577350     -0.337660      0.625714     -0.000527      0.000000
A1         0.000000      0.000000      0.000000      0.000000      0.043872
D2         0.000000     -0.502724      0.000000      0.000000      0.000000
---------------------------------------------------------------------------
              0.370         0.000         0.000         0.003
---------------------------------------------------------------------------
B1         0.000000      0.000000      0.000000      0.000000
B2         0.000000      0.051146     -0.050933     -0.125019
A1         0.075989      0.043781      0.043964      0.000000
B2         0.000000     -0.102291      0.101865      0.000000
A1         0.000000      0.043781      0.043964      0.000000
D1         0.000000     -0.038074      0.037915     -0.093067
B2         0.000000      0.051146     -0.050932      0.125019
A1        -0.075989      0.043781      0.043964      0.000000
D2         0.000000     -0.076148      0.075831      0.000000
---------------------------------------------------------------------------
 
  ----------------------------------------------------------------
                    Dipole Moment Function
                   (Normal Coordinate Basis)
  ----------------------------------------------------------------
    Mode     Symmetry    d(Mu(x))/dQ   d(Mu(y))/dQ   d(Mu(z))/dQ
  ----------------------------------------------------------------
     Q1        A1'         0.000000      0.000000      0.000000
     Q2         E'         0.000000      0.000000     -0.060370
     Q3         E'         0.060370      0.000000      0.000000
  ----------------------------------------------------------------
---------------------------------------------------------------------------
------------------------------------------------------------
        Parameter                (MHz)                 (CM-1)
------------------------------------------------------------
 
           R6                0.471833E-06           0.157386E-10
           R5                0.733971E-06           0.244826E-10
           SI                            0.100000E+01
 
  A-reduced centrifugal distortion parameters 
 
           DJ                0.943666E-06           0.314773E-10
           DK                -.202820E-05           -.676536E-10
           DJK               0.108454E-05           0.361763E-10
           DELJ              0.000000E+00           0.000000E+00
           DELK              -.674653E-05           -.225040E-09
           DELJK             0.674653E-05           0.225040E-09
           delJ              0.000000E+00           0.000000E+00
           delK              -.335527E-05           -.111920E-09
 
  S-reduced centrifugal distortion parameters 
 
           DJ                0.167764E-05           0.559599E-10
           DK                0.164165E-05           0.547596E-10
           DJK               -.331929E-05           -.110719E-09
           D1                0.000000E+00           0.000000E+00
           D2                0.838818E-06           0.279800E-10
------------------------------------------------------------
   Vibrational frequencies after rotational projection  of 
   Cartesian force constants: 
            1             857.0890i
            2             703.2690i
            3             703.2690i
            4               0.0000i
            5               0.0000i
            6               0.0000i
            7               0.0000i
            8               0.0000 
            9               0.0000 
  Zero-point vibrational energy:    0.0000 kcal/mol =    0.0000 kJ/mol.
                0.38 seconds walltime passed
 --executable xjoda finished with status            0
