
 Primary working directories    : /scratch/essam
 Secondary working directories  : /scratch/essam
 Wavefunction directory         : /home/essam/wfu/
 Main file repository           : /scratch/essam/

 cpu       : Athlon64 1000.000 MHz
 FC        : /opt/pgi/linux86-64/7.1/bin/pgf90
 FCVERSION : 7.1
 BLASLIB   : -L/opt/acml4.2.0/pgi64_int64/lib -lacml_mv -lacml
 id        : harvardklemperer

 mxmblk=64; mxmbln=64; ncache=12288; mindgm=20; mindgv=56; mindgc=8; mindgl=7; mindgr=10; noblas=0; nroll=2; minvec=7
 default implementation of scratch files=df  

 memory,125,M
 gthresh, energy=1.d-8
 basis=vdz
 charge=1
 logfile,scratch
  
 geometry={Ang;
 C
 O  , C  , R1
 Q1 , C  , 1. , O  , 90.
 H1 , C  , R3 , Q1 , 90. , O  , 180.
 Q2 , C  , R4 , Q1 , 90. , H1 , 0.
 H2 , Q2 , R5 , C  , 90. , Q1 , 0.
 H3 , Q2 , R5 , C  , 90. , Q1 , 180.}
  
 R1   =        1.111206683380616
 R3   =        1.111339735039586
 R4   =        2.858351070606481
 R5   =        0.375470468576447
  
 hf
 mp2
 optg
 {frequencies,symm=auto
 print,low=50}
  
 label1
 {hf
 start,atden}
 {mp2
 cphf,1}
  
 surf,start1D=label1,dipole=1,sym=auto
 vscf,dipole=1,combi=1
 vci,dipole=1,version=3,ndim=4,combi=1

 Variables initialized (600), CPU time= 0.02 sec
 Commands  initialized (357), CPU time= 0.02 sec, 465 directives.
 Default parameters read. Elapsed time= 0.08 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2008.1 linked 15 Jun 2009 02:52:53


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.22.19-0.3-kjh/klemp(x86_64) 64 bit version                                    DATE:  30-Jun-09         TIME: 14:15:12  
 **********************************************************************************************************************************

 Patch level:      38
 **********************************************************************************************************************************

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-08  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
 ORBITAL =  1.00D-05  CIVEC   =  1.00D-05  COEFF   =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
 OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
 THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC   =  1.00D-10  THRCS   =  1.00D-10
 THRNRM  =  1.00D-08  THREQ   =  0.00D+00  THRDE   =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
 THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
 THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
 THRCPQCI=  1.00D-10  KEXTA   =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
 THRORTH =  1.00D-08  GRID    =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX   =  0.00D+00


 Variable memory set to  125000000 words,  buffer space   230000 words

 SETTING BASIS          =    VDZ
 SETTING CHARGE         =         1.00000000                                  

 Logfile set to vci.log
 SETTING R1             =         1.11120668                                  
 SETTING R3             =         1.11133974                                  
 SETTING R4             =         2.85835107                                  
 SETTING R5             =         0.37547047                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

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

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Asymmetric top,     Order of principal axis = 2
 Symmetry elements: X,Y
 Rotational constants:      14.8951530     15.0209708   1778.2832615 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       6.00    0.000000000    0.000000000   -0.663499227
   2  O       8.00    0.000000000    0.000000000    1.436377080
   3  H1      1.00    0.000000000    0.000000000   -2.763626965
   4  H2      1.00    0.000000000    0.709536356   -6.064999938
   5  H3      1.00    0.000000000   -0.709536356   -6.064999938

 Bond lengths in Bohr (Angstrom)

 1-2  2.099876307  1-3  2.100127738  4-5  1.419072712
     (1.111206683)     (1.111339735)     (0.750940937)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   17
 NUMBER OF PRIMITIVE AOS:          75
 NUMBER OF SYMMETRY AOS:           73
 NUMBER OF CONTRACTIONS:           43   (  21A1  +   8B1  +  11B2  +   3A2  )
 NUMBER OF CORE ORBITALS:           2   (   2A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:       11   (   6A1  +   2B1  +   3B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   33.24333372


 Eigenvalues of metric

         1 0.953E-02 0.150E-01 0.287E-01 0.442E-01 0.905E-01 0.118E+00 0.124E+00 0.157E+00
         2 0.138E+00 0.187E+00 0.304E+00 0.664E+00 0.112E+01 0.148E+01 0.174E+01 0.285E+01
         3 0.155E-01 0.853E-01 0.141E+00 0.187E+00 0.304E+00 0.517E+00 0.666E+00 0.103E+01
         4 0.519E+00 0.852E+00 0.115E+01


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

     1.049 MB (compressed) written to integral file ( 70.0%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:     130134.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:     130134      RECORD LENGTH: 524288

 Memory used in sort:       0.69 MW

 SORT1 READ      157946. AND WROTE      118605. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.02 SEC
 SORT2 READ      118605. AND WROTE      130134. INTEGRALS IN      4 RECORDS. CPU TIME:     0.03 SEC, REAL TIME:     0.03 SEC

 FILE SIZES:   FILE 1:     3.2 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:      7.4 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.82       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.82      0.27
 REAL TIME  *         0.86 SEC
 DISK USED  *         8.01 MB      
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       8+    8-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-09 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities.  Occupancy:    6   1   2   0

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -114.03316309    134.087355   0.000000   0.000000  -1.857163    0
    2      0.000D+00      0.290D-01      -114.08862125    135.363704   0.000000   0.000000  -1.234663    1
    3      0.698D-01      0.185D-01      -114.10962348    136.354654   0.000000   0.000000  -1.722444    2
    4      0.261D-01      0.497D-02      -114.11114347    135.974458   0.000000   0.000000  -1.669285    3
    5      0.622D-02      0.522D-03      -114.11118713    136.014998   0.000000   0.000000  -1.687503    4
    6      0.178D-02      0.762D-04      -114.11118803    136.015309   0.000000   0.000000  -1.689918    5
    7      0.226D-03      0.985D-05      -114.11118804    136.015471   0.000000   0.000000  -1.690313    6
    8      0.263D-04      0.153D-05      -114.11118804    136.015503   0.000000   0.000000  -1.690355    5
    9      0.313D-05      0.478D-06      -114.11118804    136.015512   0.000000   0.000000  -1.690364    5
   10      0.106D-05      0.131D-06      -114.11118804    136.015510   0.000000   0.000000  -1.690363    5
   11      0.366D-06      0.610D-07      -114.11118804    136.015512   0.000000   0.000000  -1.690363    0

 Final occupancy:   6   1   1   0

 !RHF STATE 1.1 Energy               -114.111188041975
 Nuclear energy                        33.24333372
 One-electron energy                 -215.36227792
 Two-electron energy                   68.00775616
 Virial quotient                       -1.00269219
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000    -1.69036290
 Dipole moment /Debye                   0.00000000     0.00000000    -4.29619255

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1
    -21.029577   -11.759947    -1.869595    -1.185316    -1.077080    -0.818319    -0.041826     0.068580

         1.2          2.2          3.2
     -0.966765    -0.181181     0.339212

         1.3          2.3          3.3
     -0.966784    -0.184450    -0.002701

         1.4          2.4
      0.981403     1.812756


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.82       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

              2       3        0.33       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *         0.86      0.04      0.27
 REAL TIME  *         0.90 SEC
 DISK USED  *         8.01 MB      
 **********************************************************************************************************************************


1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001


 Convergence thresholds:  THRVAR = 1.00D-12  THRDEN = 1.00D-08

 Number of core orbitals:           2 (   2   0   0   0 )
 Number of closed-shell orbitals:   6 (   4   1   1   0 )
 Number of external orbitals:      35 (  15   7  10   3 )

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

 Number of N-1 electron functions:               6
 Number of N-2 electron functions:              21
 Number of singly external CSFs:                77
 Number of doubly external CSFs:              6230
 Total number of CSFs:                        6308

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:               0.08 MB

 Integral transformation finished. Total CPU:   0.01 sec, npass=  1  Memory used:   0.10 MW

 Memory needed for MP2:                      0.00 MW

 SCS-MP2 correlation energy:           -0.325565956808   (PS=  1.200000  PT=  0.333333)
 SCS-MP2 total energy:               -114.436753998783

 Norm of t2 vector:      0.32830660      P-energy:    -0.32805179

  Reference energy                   -114.111188041974
  MP2 singlet pair energy              -0.210193001053
  MP2 triplet pair energy              -0.117858785696
  MP2 correlation energy               -0.328051786750

 !MP2 Energy                         -114.439239828724

 KEXT needed  1 integral passes. Memory used:   0.07 MW  CPU time:      0.01 sec


 Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06

 ITER   MIC  DIIS      VAR         VARC       CPU
   1     0     1    0.51D-01    0.21D-02     0.00
   2     5     2    0.33D-03    0.23D-03     0.00
   3     3     3    0.18D-04    0.26D-05     0.01
   4     3     4    0.44D-06    0.54D-07     0.01

 CPHF convergence reached in  4 macroiterations and   11 microiterations.   Accuracy: 4.4155D-07

 CPHF solution written to record  4101.2

 Dipole moments (unrelaxed):            0.00000000     0.00000000    -1.62055581
 Orbital relaxation contribution:       0.00000000     0.00000000     0.23143032
 !MP2 dipole moments:                   0.00000000     0.00000000    -1.38912549

 CPU-time for density and lagrangian:                  0.00 sec
 CPU-time for coupled-perturbed hartree-fock:          0.01 sec

 MP2 Gradient info saved on record         5200.1


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.35       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         5200   
                                          MP2  

              2       5        0.36       700     1000     2100     4100     4101   
                                         GEOM     BASIS     RHF     CPHF     CPHF   

 PROGRAMS   *        TOTAL       MP2        HF       INT
 CPU TIMES  *         0.94      0.07      0.04      0.27
 REAL TIME  *         1.01 SEC
 DISK USED  *         8.01 MB      
 **********************************************************************************************************************************


 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


 *** Long output written to logfile vci.log ***


 Geometry optimization using default procedure for command MP2

 Geometry written to block  1 of record 700
 Allow Hydrogens!

 Making model hessian for Z-matrix coordinates

 Quadratic Steepest Descent - Minimum Search
 no convergence in dis1, ss=   0.4958227451665026     
 no convergence in dis1, ss=   0.4178785650839589     

 Optimization point 1

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree            0.00000000  -114.43923983     0.00000000
 R1 / ANGSTROM               0.00000000     1.11120668     1.12873753    -0.08245079     4.70182637
 R3 / ANGSTROM               0.00000000     1.11133974     1.11774743    -0.01056923     1.61600415
 R4 / ANGSTROM               0.00000000     2.85835107     2.76819458     0.00054483     0.00175908
 R5 / ANGSTROM               0.00000000     0.37547047     0.37963465    -0.02209067     5.30928652
 Convergence:                0.00000000  (line search)     0.17416185     0.04551581  (total)
 Allow Hydrogens!

 Optimization point 2

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree         -114.43923983  -114.43994171     0.00000000
 R1 / ANGSTROM               1.11120668     1.12873753     1.13740553     0.00180018     4.22697191
 R3 / ANGSTROM               1.11133974     1.11774743     1.12622361    -0.00810429     1.51738140
 R4 / ANGSTROM               2.85835107     2.76819458     3.00588492    -0.00294316     0.00815231
 R5 / ANGSTROM               0.37547047     0.37963465     0.38183550    -0.00026008     5.04090602
 Convergence:                0.00000000  (line search)     0.44977278     0.00466307  (total)
 Allow Hydrogens!

 Optimization point 3

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree         -114.43994171  -114.43937021     0.00000000
 R1 / ANGSTROM               1.12873753     1.13740553     1.12847111     0.04118961     4.77636351
 R3 / ANGSTROM               1.11774743     1.12622361     1.12322933     0.00874667     0.97845877
 R4 / ANGSTROM               2.76819458     3.00588492     2.85987737     0.00437292     0.03024275
 R5 / ANGSTROM               0.37963465     0.38183550     0.37968254     0.01192922     4.99200005
 Convergence:                0.00000000  (line search)     0.27651822     0.02327488  (total)
 Allow Hydrogens!

 Optimization point 4

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree         -114.43937021  -114.44002917     0.00000000
 R1 / ANGSTROM               1.13740553     1.12847111     1.12791092     0.00094849     5.07946743
 R3 / ANGSTROM               1.12622361     1.12322933     1.12341277     0.00098810     1.29000145
 R4 / ANGSTROM               3.00588492     2.85987737     2.81079876     0.00115145     0.02399702
 R5 / ANGSTROM               0.38183550     0.37968254     0.37965129     0.00002063     5.12928439
 Convergence:                0.00000000  (line search)     0.09275183     0.00094695  (total)
 Allow Hydrogens!

 Optimization point 5

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree         -114.44002917  -114.44004218     0.00000000
 R1 / ANGSTROM               1.12847111     1.12791092     1.12829115    -0.00198650     5.15758464
 R3 / ANGSTROM               1.12322933     1.12341277     1.12334585    -0.00061733     1.30043264
 R4 / ANGSTROM               2.85987737     2.81079876     2.82922120    -0.00069258     0.03769579
 R5 / ANGSTROM               0.37968254     0.37965129     0.37970505    -0.00041034     5.13327462
 Convergence:                0.00000000  (line search)     0.03482116     0.00118035  (total)
 Allow Hydrogens!

 Optimization point 6

 Variable                      Last           Current        Next           Gradient       Hessian

 E(MP2) / Hartree         -114.44004218  -114.44004829     0.00000000
 R1 / ANGSTROM               1.12791092     1.12829115     1.12830868    -0.00009921     5.10917444
 R3 / ANGSTROM               1.12341277     1.12334585     1.12340663    -0.00002466     1.29639860
 R4 / ANGSTROM               2.81079876     2.82922120     2.82767718     0.00006136     0.04111760
 R5 / ANGSTROM               0.37965129     0.37970505     0.37971041    -0.00002730     5.12799058
 Convergence:                0.00000000  (line search)     0.00292025     0.00006473  (total)

 END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:         9.4 SEC

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX     GRADNORM    GRADRMS     STEPMAX     STEPLEN     STEPRMS
   1  -114.43923983  -114.43994171    -0.00070188  0.04363108  0.04551581  0.01137895  0.17037108  0.17416185  0.04354046
   2  -114.43994171  -114.43937021     0.00057150  0.00428860  0.00466307  0.00116577  0.44916966  0.44977278  0.11244320
   3  -114.43937021  -114.44002917    -0.00065896  0.02179661  0.02327488  0.00581872  0.27591430  0.27651822  0.06912955
   4  -114.44002917  -114.44004218    -0.00001301  0.00060932  0.00094695  0.00023674  0.09274513  0.09275183  0.02318796
   5  -114.44004218  -114.44004829    -0.00000611  0.00105121  0.00118035  0.00029509  0.03481337  0.03482116  0.00870529
   6  -114.44004829  -114.44004832    -0.00000003  0.00005250  0.00006473  0.00001618  0.00291778  0.00292025  0.00073006

 Geometry written to block  1 of record 700


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.35       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         5200   
                                          MP2  

              2       5        0.36       700     1000     2100     4100     4101   
                                         GEOM     BASIS     RHF     CPHF     CPHF   

 PROGRAMS   *        TOTAL      OPTG       MP2        HF       INT
 CPU TIMES  *        10.38      9.42      0.07      0.04      0.27
 REAL TIME  *        11.26 SEC
 DISK USED  *         8.09 MB      
 **********************************************************************************************************************************


 PROGRAM * HESSIAN

 Computing numerical hessian using default procedure for command MP2

 Symmetry elements for unique displacements: X  Y  

 Using AUTO symmetry option

 Running default procedure: HF-SCF000  MP2


 Numerically approximating hessian using central gradient differences

 Task list generated. Total number of displacements:     17

    5 tasks completed, CPU=     9.72 sec, Elapsed=     9.75 sec
   10 tasks completed, CPU=    19.57 sec, Elapsed=    19.62 sec
   15 tasks completed, CPU=    29.32 sec, Elapsed=    29.39 sec

 Numerical MP2 hessian completed. CPU-time:    33.13 sec, Elapsed:    33.21 sec

 MP2 hessian saved to record  5300.2

 FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR MP2


 Permanent Dipole Moment [debye]
   1-  3    0.000000    0.000000   -3.661246

 Dipole Moment Norm    3.6612460 [debye]

 Dipole Moment Derivatives [debye/ang]
                   1             2             3             4             5             6             7             8
         1     3.0802415     0.0000000     0.0000000     0.3358955     0.0000000     0.0000000     0.9489921     0.0000000
         2     0.0000000     3.0182379    -0.0000001     0.0000000     0.3219999     0.0000001     0.0000000     0.9186261
         3     0.0000000     0.0000000    -0.5859074     0.0000000     0.0000000     1.1592694     0.0000000     0.0000000
                   9            10            11            12            13            14            15
         1     0.0000000     0.2188943     0.0000000     0.0000000     0.2188943     0.0000000     0.0000000
         2     0.0000000     0.0000000     0.2719927    -0.3712897     0.0000000     0.2719927     0.3712897
         3     5.2617545     0.0000000    -0.8774024    -0.5161991     0.0000000     0.8774024    -0.5161991

 Projecting out rotations and translations

     Vibration        Wavenumber
        Nr             [1/cm] 
        1              199.01
        2              201.54
        3              384.54
        4              650.64
        5              961.94
        6              983.97
        7             2086.53
        8             2978.27
        9             4421.82

 FREQUENCIES * CALCULATION OF NORMAL MODES FOR MP2


 Atomic Coordinates

  Nr  Atom  Charge       X              Y              Z

   1   C     6.00    0.000000000    0.000000000   -0.683185140
   2   O     8.00    0.000000000    0.000000000    1.449009262
   3   H1    1.00    0.000000000    0.000000000   -2.806116003
   4   H2    1.00    0.000000000    0.717548683   -6.026720590
   5   H3    1.00    0.000000000   -0.717548683   -6.026720590

 Frequencies dumped to record   5400.2

 Gradient norm at reference geometry: 0.12232D-03

 Normal Modes

                              1 B2        2 B1        3 A1        4 B2        5 B1 
 Wavenumbers [cm-1]          199.01      201.54      384.54      650.64      961.94
 Intensities [km/mol]         20.12       17.31       52.83       11.52        9.93
 Intensities [relative]        2.20        1.89        5.77        1.26        1.08
           CX1              0.00000     0.18439     0.00000     0.00000    -0.11470
           CY1              0.18135     0.00000     0.00000     0.05382     0.00000
           CZ1              0.00000     0.00000    -0.04536     0.00000     0.00000
           OX2              0.00000    -0.10701     0.00000     0.00000     0.03718
           OY2             -0.10715     0.00000     0.00000    -0.01741     0.00000
           OZ2              0.00000     0.00000    -0.04712     0.00000     0.00000
           H1X3             0.00000     0.29734     0.00000     0.00000     0.89781
           H1Y3             0.29579     0.00000     0.00000    -0.12235     0.00000
           H1Z3             0.00000     0.00000    -0.07321     0.00000     0.00000
           H2X4             0.00000    -0.39797     0.00000     0.00000    -0.06060
           H2Y4            -0.37802     0.00000     0.00110    -0.12133     0.00000
           H2Z4            -0.14948     0.00000     0.68081     0.67393     0.00000
           H3X5             0.00000    -0.39797     0.00000     0.00000    -0.06060
           H3Y5            -0.37802     0.00000    -0.00110    -0.12133     0.00000
           H3Z5             0.14948     0.00000     0.68081    -0.67393     0.00000

                              6 B2        7 A1        8 A1        9 A1 
 Wavenumbers [cm-1]          983.97     2086.53     2978.27     4421.82
 Intensities [km/mol]          5.76      204.97      916.11       47.19
 Intensities [relative]        0.63       22.37      100.00        5.15
           CX1              0.00000     0.00000     0.00000     0.00000
           CY1             -0.10679     0.00000     0.00000     0.00000
           CZ1              0.00000    -0.17348    -0.13737    -0.00311
           OX2              0.00000     0.00000     0.00000     0.00000
           OY2              0.03464     0.00000     0.00000     0.00000
           OZ2              0.00000     0.16075     0.04711     0.00028
           H1X3             0.00000     0.00000     0.00000     0.00000
           H1Y3             0.89027     0.00000     0.00000     0.00000
           H1Z3             0.00000    -0.47240     0.85455     0.03342
           H2X4             0.00000     0.00000     0.00000     0.00000
           H2Y4            -0.08376     0.00615    -0.02404     0.70388
           H2Z4             0.12365    -0.00598     0.01733    -0.00042
           H3X5             0.00000     0.00000     0.00000     0.00000
           H3Y5            -0.08376    -0.00615     0.02404    -0.70388
           H3Z5            -0.12365    -0.00598     0.01733    -0.00042


 Zero point energy:  0.02931604 [H]     6434.13 [1/CM]       76.97 [KJ/MOL]
 Frequency information read from record  5400.2

 Recomputing wavefunction at initial geometry


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.35       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         5200   
                                          MP2  

              2       8        0.37       700     1000     2100     4100     4101     5300     5400     5450   
                                         GEOM     BASIS     RHF     CPHF     CPHF     HESS     FREQ     NMOD   

 PROGRAMS   *        TOTAL      FREQ      OPTG       MP2        HF       INT
 CPU TIMES  *        43.15     32.75      9.42      0.07      0.04      0.27
 REAL TIME  *        44.86 SEC
 DISK USED  *        11.50 MB      
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       8+    8-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    3.16E-07 (Density)    1.00E-09 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities.  Occupancy:    6   1   2   0

 Molecular orbital dump at record        2101.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -114.02618741    133.515675   0.000000   0.000000  -1.947864    0
    2      0.000D+00      0.296D-01      -114.08151735    134.717955   0.000000   0.000000  -1.268715    1
    3      0.717D-01      0.198D-01      -114.10581878    135.790830   0.000000   0.000000  -1.800215    2
    4      0.275D-01      0.519D-02      -114.10748202    135.392001   0.000000   0.000000  -1.743309    3
    5      0.643D-02      0.539D-03      -114.10752920    135.433209   0.000000   0.000000  -1.762408    4
    6      0.185D-02      0.814D-04      -114.10753018    135.433378   0.000000   0.000000  -1.764946    5
    7      0.236D-03      0.923D-05      -114.10753019    135.433532   0.000000   0.000000  -1.765356    6
    8      0.263D-04      0.125D-05      -114.10753019    135.433559   0.000000   0.000000  -1.765401    5
    9      0.314D-05      0.418D-06      -114.10753019    135.433566   0.000000   0.000000  -1.765412    5
   10      0.955D-06      0.157D-06      -114.10753019    135.433566   0.000000   0.000000  -1.765412    5
   11      0.491D-06      0.811D-07      -114.10753019    135.433567   0.000000   0.000000  -1.765411    6
   12      0.402D-06      0.223D-07      -114.10753019    135.433566   0.000000   0.000000  -1.765411    6
   13      0.668D-07      0.513D-08      -114.10753019    135.433566   0.000000   0.000000  -1.765411    0

 Final occupancy:   6   1   1   0

 !RHF STATE 1.1 Energy               -114.107530190519
 Nuclear energy                        32.87753636
 One-electron energy                 -214.70184958
 Two-electron energy                   67.71678303
 Virial quotient                       -1.00366483
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000    -1.76541112
 Dipole moment /Debye                   0.00000000     0.00000000    -4.48693360

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1
    -21.028292   -11.763273    -1.854860    -1.183422    -1.070585    -0.820706    -0.045423     0.070690

         1.2          2.2          3.2
     -0.956493    -0.186411     0.341085

         1.3          2.3          3.3
     -0.956510    -0.189767    -0.007672

         1.4          2.4
      0.983917     1.802034


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.35       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         5200   
                                          MP2  

              2       9        0.41       700     1000     2100     4100     4101     5300     5400     5450     2101   
                                         GEOM     BASIS     RHF     CPHF     CPHF     HESS     FREQ     NMOD      RHF  

 PROGRAMS   *        TOTAL        HF      FREQ      OPTG       MP2        HF       INT
 CPU TIMES  *        43.21      0.03     32.75      9.42      0.07      0.04      0.27
 REAL TIME  *        44.93 SEC
 DISK USED  *        11.50 MB      
 **********************************************************************************************************************************


1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001


 Convergence thresholds:  THRVAR = 1.00D-12  THRDEN = 1.00D-08

 Number of core orbitals:           2 (   2   0   0   0 )
 Number of closed-shell orbitals:   6 (   4   1   1   0 )
 Number of external orbitals:      35 (  15   7  10   3 )

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

 Number of N-1 electron functions:               6
 Number of N-2 electron functions:              21
 Number of singly external CSFs:                77
 Number of doubly external CSFs:              6230
 Total number of CSFs:                        6308

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:               0.08 MB

 Integral transformation finished. Total CPU:   0.01 sec, npass=  1  Memory used:   0.10 MW

 Memory needed for MP2:                      0.00 MW

 SCS-MP2 correlation energy:           -0.329733531699   (PS=  1.200000  PT=  0.333333)
 SCS-MP2 total energy:               -114.437263722218

 Norm of t2 vector:      0.33348966      P-energy:    -0.33251814

  Reference energy                   -114.107530190519
  MP2 singlet pair energy              -0.212596197400
  MP2 triplet pair energy              -0.119921938102
  MP2 correlation energy               -0.332518135502

 !MP2 Energy                         -114.440048326021

 KEXT needed  1 integral passes. Memory used:   0.07 MW  CPU time:      0.01 sec


 Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06

 ITER   MIC  DIIS      VAR         VARC       CPU
   1     0     1    0.56D-01    0.22D-02     0.01
   2     5     2    0.34D-03    0.24D-03     0.01
   3     3     3    0.19D-04    0.27D-05     0.01
   4     3     4    0.53D-06    0.60D-07     0.01

 CPHF convergence reached in  4 macroiterations and   11 microiterations.   Accuracy: 5.3447D-07

 CPHF solution written to record  4202.2

 Dipole moments (unrelaxed):            0.00000000     0.00000000    -1.68975720
 Orbital relaxation contribution:       0.00000000     0.00000000     0.24921790
 !MP2 dipole moments:                   0.00000000     0.00000000    -1.44053930

 CPU-time for density and lagrangian:                  0.00 sec
 CPU-time for coupled-perturbed hartree-fock:          0.01 sec


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.35       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
                                         5200   
                                          MP2  

              2      11        0.45       700     1000     2100     4100     4101     5300     5400     5450     2101     4201   
                                         GEOM     BASIS     RHF     CPHF     CPHF     HESS     FREQ     NMOD      RHF     CPHF   
                                         4202   
                                         CPHF   

 PROGRAMS   *        TOTAL       MP2        HF      FREQ      OPTG       MP2        HF       INT
 CPU TIMES  *        43.29      0.07      0.03     32.75      9.42      0.07      0.04      0.27
 REAL TIME  *        45.03 SEC
 DISK USED  *        11.50 MB      
 **********************************************************************************************************************************


 PROGRAM * SURF (Surface generation)   Authors: G. Rauhut 2004, T. Hrenar 2005
 READM: TRYING TO READ BEYOND RECORD BOUNDARY:
 RECORD     5450.2  EXTENSION= 1  OFFSET=         23.  ADDRESS=    46159.  LEN=         441  LENREST=         192

 Records on file 2

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   PARENT  MPP_STATE
   1     700  GEOM         4096.    29996.         df          0      0      0      0
   2    1000  BASIS       34092.     1403.         df          0      0      0      0
   3    2100  RHF         35495.     7552.         df          0      0      0      0
   4    4100  CPHF        43047.     1892.         df          0      0      0      0
   5    4101  CPHF        44939.      643.         df          0      0      0      0
   6    5300  HESS        45582.      312.         df          0      0      0      0
   7    5400  FREQ        45894.      242.         df          0      0      0      0
   8    5450  NMOD        46136.      272.         df          0      0      0      0
   9    2101  RHF         46408.     7552.         df          0      0      0      0
  10    4201  CPHF        53960.     1892.         df          0      0      0      0
  11    4202  CPHF        55852.      643.         df          0      0      0      0

