incorrect start and finish for closed-shell SCF iterations in non-library basis set

Garold Murdachaew garold at physics.udel.edu
Fri Nov 21 00:32:09 GMT 2003


Dear molpro experts,

I am doing cp-corrected SCF (and correlated) calculations on the van der
Waals system He-HCl in the large basis set AV5Z (with a 3s3p2d1f1g midbond, 329
functions total).  I also need to do identical calculations in a very
similar basis set which I call AV5Z' (with same midbond, 330 functions
total).  I constructed AV5Z' from AV5Z because I was using the ATMOL package
where the max length of contractions allowed is 15.  Basis AV5Z' differs from
the library basis AV5Z only in that "optimize general contractions" was
selected when I downloaded it from PNNL (this reduces length of contractions if
exponents reappear outside the contraction; in this case from 20 to 16 for the
Cl s functions); in addition I had to move the 16th s function outside the
contractions to attain a basis set where the max contraction length was 15.

The problem occurs in the SCF calculation of HCl in basis AV5Z' (and possibly
of He and of the dimer, but for HCl it is most visible).

I used molpro2002.3 and molpro2002.6 on a sun with SunOS-5.9 (molpro 64
bit serial version) and also molpro2002.6 on a linux machine (intel xeon
processor) with RH9 (molpro 32 bit mpp binary installed from an rpm,; this
was used in single proc mode).

I have included the tables of SCF iterations from the relevant output files
below; the whole output files (from the sun only) are also included as
attachments.

I would appreciate suggestions (problem in molpro, start with different guess in
the closed-shell SCF, etc.).  Thank you for your time and assistance.

--Garold Murdachaew

ps: I noticed that the starting occupancies in the failed runs are 
different from what they were in the successful runs.  I also found that 
if I specify the correct starting occupancies, the runs which previously 
failed will succeed.  But of course this requires knowing what the correct 
occupancy is (and this changes for different dimer geometries).  Is there 
a better, more robust way that will work for any basis input or geometry?
(For example, GAMESS allows the user to specify the type of "guess"--
HUCKEL or HCORE--for the starting scf orbitals.)  A more robust guess 
seemed to be the default in earlier versions of molpro (2001 and prior).

pps: We have now also encountered similar problems in DFT calculations if 
we input our own basis set:  in the problem example, a water
dimer calculation, the basis differed only slightly from the molpro 
library AVDZ bases.

--------------------------------------------------------------------------------
--------------------------------------------------------------------------------



Tables of SCF iterations from the included output files
--------------------------------------------------------



1a.  The CORRECT HCl SCF energy (-460.11215536) from the AV5Z calculation using
molpro2002.3 on the sun is shown in this table:

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
 Orbital guess generated from atomic densities.  Occupancy:    6   2   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      -460.09544180  366.406181  0.000000   0.000000  -0.938047     0
    2      0.000D+00      0.171D-02      -460.11008931  364.649068  0.000000   0.000000  -0.356806     1
    3      0.338D-02      0.158D-02      -460.11182133  365.453967  0.000000   0.000000  -0.522018     0
    4      0.136D-02      0.657D-03      -460.11209815  365.132796  0.000000   0.000000  -0.456244     0
    5      0.770D-03      0.121D-03      -460.11214275  365.235012  0.000000   0.000000  -0.474812     2
    6      0.266D-03      0.722D-04      -460.11215275  365.216341  0.000000   0.000000  -0.471855     0
    7      0.847D-04      0.302D-04      -460.11215481  365.222694  0.000000   0.000000  -0.472523     0
    8      0.278D-04      0.662D-05      -460.11215531  365.220739  0.000000   0.000000  -0.472214     3
    9      0.139D-04      0.415D-05      -460.11215535  365.220636  0.000000   0.000000  -0.472083     0
   10      0.391D-05      0.184D-05      -460.11215536  365.220665  0.000000   0.000000  -0.472105     0
   11      0.136D-05      0.418D-06      -460.11215536  365.220641  0.000000   0.000000  -0.472079     4
   12      0.118D-05      0.702D-07      -460.11215536  365.220628  0.000000   0.000000  -0.472080     0
   13      0.918D-07      0.225D-07      -460.11215536  365.220633  0.000000   0.000000  -0.472078     0
 Final occupancy:   5   2   2   0
 !RHF STATE 1.1 ENERGY               -460.11215536
 Nuclear energy                         6.97149008
 One-electron energy                 -649.69396175
 Two-electron energy                  182.61031631
 Virial quotient                       -1.00008723
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000    -0.47207817

(included file = HeHCl_basis_aV5Z-33211_fc/results/monomerA_run/HeHClA1.out)



1b.  Note that I can reproduce this correct value using the newer molpro2002.6 on the
same sun:

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
 Orbital guess generated from atomic densities.  Occupancy:    6   2   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      -460.09544180    366.406181   0.000000   0.000000  -0.938047    0
    2      0.000D+00      0.171D-02      -460.11008931    364.649068   0.000000   0.000000  -0.356806    1
    3      0.338D-02      0.158D-02      -460.11182133    365.453967   0.000000   0.000000  -0.522018    0
    4      0.136D-02      0.657D-03      -460.11209815    365.132796   0.000000   0.000000  -0.456244    0
    5      0.770D-03      0.121D-03      -460.11214275    365.235012   0.000000   0.000000  -0.474812    2
    6      0.266D-03      0.722D-04      -460.11215275    365.216341   0.000000   0.000000  -0.471855    0
    7      0.847D-04      0.302D-04      -460.11215481    365.222694   0.000000   0.000000  -0.472523    0
    8      0.278D-04      0.662D-05      -460.11215531    365.220739   0.000000   0.000000  -0.472214    3
    9      0.139D-04      0.415D-05      -460.11215535    365.220636   0.000000   0.000000  -0.472083    0
   10      0.391D-05      0.184D-05      -460.11215536    365.220665   0.000000   0.000000  -0.472105    0
   11      0.136D-05      0.418D-06      -460.11215536    365.220641   0.000000   0.000000  -0.472079    4
   12      0.118D-05      0.702D-07      -460.11215536    365.220628   0.000000   0.000000  -0.472080    0
   13      0.918D-07      0.225D-07      -460.11215536    365.220633   0.000000   0.000000  -0.472078    0
 Final occupancy:   5   2   2   0
 !RHF STATE 1.1 ENERGY               -460.11215536
 Nuclear energy                         6.97149008
 One-electron energy                 -649.69396175
 Two-electron energy                  182.61031631
 Virial quotient                       -1.00008723
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000    -0.47207817

(included file = HeHCl_basis_aV5Z-33211_fc_repeat_molpro2002.6/results/monomerA_run/HeHClA1.out)



2a.  The wrong SCF energy (-460.112 152 21) is from the AV5Z' calculation using
molpro2002.3 on the same sun.  My ATMOL calculations predict that the correct
value should be not too dissimilar from the molpro AV5Z result above,
-460.112 155 619.  Note also the very poor start of these iterations compared to
when using the very similar basis AV5Z (in 1a and 1b):

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
 Orbital guess generated from atomic densities.  Occupancy:    7   2
 Molecular orbital dump at record        2100.2
 ITERATION    DDIFF          GRAD             ENERGY      2-EL.EN.           DIPOLE MOMENTS          DIIS
    1      0.000D+00      0.000D+00      -352.87033131   88.138841-12.684036   0.000000   3.058861     0
    2      0.000D+00      0.114D+00      -439.14985001  510.379036  0.031107   0.000000  -2.101153     1
    3      0.537D+01      0.249D+00      -448.03325331  249.411227 -8.805536   0.000000  16.587333     0
    4      0.171D+01      0.103D+00      -456.99034078  420.753182  0.105111   0.000000  -2.523389     0
    5      0.814D+00      0.301D-01      -460.04633280  364.924457 -0.029343   0.000000   0.688932     2
    6      0.541D-01      0.711D-02      -460.10412033  365.867303  0.014025   0.000000  -0.736698     0
    7      0.331D-02      0.286D-02      -460.11108826  364.912448 -0.002311   0.000000  -0.346077     0
    8      0.889D-03      0.501D-03      -460.11205155  365.244993  0.001077   0.000000  -0.501034     3
    9      0.365D-03      0.335D-03      -460.11213921  365.201928 -0.000012   0.000000  -0.459383     0
   10      0.993D-04      0.112D-03      -460.11215040  365.230674  0.000162   0.000000  -0.475917     0
   11      0.382D-04      0.198D-04      -460.11215203  365.220779  0.000108   0.000000  -0.471810     4
   12      0.101D-04      0.586D-05      -460.11215218  365.220351  0.000068   0.000000  -0.471934     0
   13      0.166D-05      0.255D-05      -460.11215221  365.220409  0.000068   0.000000  -0.471962     0
   14      0.674D-06      0.540D-06      -460.11215221  365.220299  0.000061   0.000000  -0.471975     3
   15      0.461D-06      0.230D-06      -460.11215221  365.220366  0.000064   0.000000  -0.471968     0
   16      0.103D-06      0.951D-07      -460.11215221  365.220342  0.000064   0.000000  -0.471964     0
   17      0.379D-07      0.204D-07      -460.11215221  365.220350  0.000064   0.000000  -0.471962     4
   18      0.250D-07      0.615D-08      -460.11215221  365.220346  0.000064   0.000000  -0.471962     0
 Final occupancy:   7   2
 !RHF STATE 1.1 ENERGY               -460.11215221
 Nuclear energy                         6.97149008
 One-electron energy                 -649.69381540
 Two-electron energy                  182.61017311
 Virial quotient                       -1.00009128
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00006393     0.00000000    -0.47196211

(included file = HeHCl_basis_aV5Zp_mod-33211_fc_pt1/results/monomerA_run/HeHClA1.out)



2b.  The wrong value is much worse for the SCF in AV5Z' using the newer molpro2002.6
on the same sun.  (I also reproduced this using molpro2002.6 installed from an rpm on
the linux machine).  In this case the start is about as poor as with molpro2002.3
in 2a. above but the finishing point of the iterations is much worse,
-458.341 454 76 (rather than the value predicted by ATMOL for the AV5Z' basis,
-460.112 155 619):

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
 Orbital guess generated from atomic densities.  Occupancy:    6   2   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      -351.96140227     87.095914   0.000000   0.000000  12.269327    0
    2      0.000D+00      0.153D+00      -431.59864801    523.518371   0.000000   0.000000  -2.377834    1
    3      0.214D+02      0.324D+00      -447.50311085    246.951618   0.000000   0.000000  17.659959    0
    4      0.600D+01      0.129D+00      -454.38051670    413.562725   0.000000   0.000000  -1.980153    0
    5      0.558D+01      0.393D-01      -457.65918337    325.172250   0.000000   0.000000   9.348010    2
    6      0.401D+00      0.188D-01      -457.83572526    367.511316   0.000000   0.000000  -0.664942    0
    7      0.403D+00      0.160D-01      -457.91583760    327.834277   0.000000   0.000000   8.015618    0
    8      0.127D+01      0.632D-02      -458.33251941    345.900269   0.000000   0.000000   0.574432    3
    9      0.125D+01      0.185D-02      -458.34045019    345.204640   0.000000   0.000000   0.797380    0
   10      0.326D-01      0.492D-03      -458.34125367    345.521584   0.000000   0.000000   0.693629    0
   11      0.111D-01      0.867D-04      -458.34139788    345.545741   0.000000   0.000000   0.668630    4
   12      0.479D-02      0.730D-04      -458.34143443    345.533152   0.000000   0.000000   0.650289    0
   13      0.191D-02      0.405D-04      -458.34144665    345.542430   0.000000   0.000000   0.637226    0
   14      0.739D-03      0.128D-04      -458.34145319    345.544443   0.000000   0.000000   0.623725    4
   15      0.677D-03      0.113D-04      -458.34145408    345.544969   0.000000   0.000000   0.619569    0
   16      0.143D-03      0.710D-05      -458.34145446    345.544039   0.000000   0.000000   0.616820    0
   17      0.586D-04      0.237D-05      -458.34145475    345.543554   0.000000   0.000000   0.611926    4
   18      0.350D-04      0.847D-06      -458.34145475    345.543331   0.000000   0.000000   0.611642    0
   19      0.214D-04      0.463D-06      -458.34145476    345.543205   0.000000   0.000000   0.611470    0
   20      0.986D-05      0.129D-06      -458.34145476    345.543076   0.000000   0.000000   0.611213    4
   21      0.104D-04      0.310D-07      -458.34145476    345.543076   0.000000   0.000000   0.611199    0
   22      0.958D-06      0.138D-07      -458.34145476    345.543077   0.000000   0.000000   0.611191    0
 Final occupancy:   7   1   1   0
 !RHF STATE 1.1 ENERGY               -458.34145476
 Nuclear energy                         6.97149008
 One-electron energy                 -638.08448343
 Two-electron energy                  172.77153860
 Virial quotient                       -0.99880403
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000     0.61119088

(included file = HeHCl_basis_aV5Zp_mod-33211_full_pt1/results/monomerA_run/HeHClA1.out)
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 Primary working directories:    .
 Secondary working directories:  .
 
 blaslib=default         
 mxmblk= 32  mxmbln= 32  ncache=  8192  mindgm= 16  mindgv=  4  mindgc= 16  mindgl= 16  mindgr= 16  noblas=0  nroll=3  minvec=7
 default implementation of scratch files=df  

 Including file /opt/molpro2002.6/lib/molpro-SunOS-i8-2002.6/molproi.rc
 >                                                                                !$Revision: 2002.6 $
 >proc runscf
 > 
 >proc rundft
 > 
 >proc runmp2
 > 
 >proc runmp3
 > 
 >proc runmp4
 > 
 >proc runmp4sdq
 > 
 >proc runccsd
 > 
 >proc runccsdt
 > 
 >proc runbccd
 > 
 >proc runbccdt
 > 
 >proc runqcisd
 > 
 >proc runqcisdt
 > 
 >proc runuccsd
 > 
 >proc runuccsdt
 > 
 >proc runcas
 > 
 >proc runmrpt
 > 
 >proc runcaspt2
 > 
 >proc runcaspt3
 > 
 >proc runmrci
 > 
 >proc runacpf
 > 
 >proc runmr
 > 
 >proc caspt2
 > 
 >proc caspt3
 > 
 >proc optscf
 > 
 >proc optdft
 > 
 >proc optmp2
 > 
 >proc optcas
 > 
 >proc freqscf
 > 
 >proc freqdft
 > 
 >proc freqmp2
 > 
 >proc freqcas
 > 
 >proc saveresults
 > 
 >proc saveccsd
 > 
 >proc savex
 > 
 >proc printresults
 > 
 ***,HeHCl Dunning basis E:  FROZEN CORE
 memory,100,M
  
 GTHRESH, oneint=1.d-12, energy=1.d-10, step=1.d-5, twoint=1.d-12, prefac=1.d-13
 GTHRESH, coeff=1.0d-4, zero=1.0d-12
  
 rHCl=1.2904 ANG
  
 geomtyp=xyz
 geometry={
 4                                                                               !no. of atoms
                                                                                 !Geometry from geo.d follows.
 R=     3.9000  THETA=   180.0000
 He, 0.4776123E-15, 0.0000000E+00,-0.3900000E+01
 BE, 0.2388061E-15, 0.0000000E+00,-0.1950000E+01
  H, 0.0000000E+00, 0.0000000E+00,-0.1254252E+01
 Cl, 0.0000000E+00, 0.0000000E+00, 0.3614835E-01
 }
                                                                                 !the geometry from geo.d will appear above the '}'
  
 BASIS
                                                                                 !HeHCl Dunning basis E: aug-cc-pVQZ.molpro2002.3
                                                                                 !
                                                                                 !  Literature Citation
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                                        !H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                         !He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
                                                                                 !Li     : Unofficial set from D. Feller.
                                                                        !B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                                                 !Na - Mg: Unofficial set from D. Feller.
                                                         !Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
                                                                                 !
                                                                                 !  POLARIZATION AND/OR DIFFUSE FUNCTIONS
                                                                                 !Elements                             References
                                                                                 !--------                             ---------
                                                                        ! H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                                                 !         Diffuse s exponent - S. Mielke
                                                        ! He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
                                                    ! B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
                                                                                 !         6769 (1992).
                                                          !Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
                                                                                 !
                                                                                ! HYDROGEN     (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
                                                                                 ! HYDROGEN     (1s,1p,1d,1f,1g)
                                                                                 !
                                                                                ! HELIUM       (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
                                                                                 ! HELIUM       (1s,1p,1d,1f,1g)
                                                                                 !
                                                                        ! CHLORINE     (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
                                                                                 ! CHLORINE     (1s,1p,1d,1f,1g,1h)
                                                                                 !
                                                                                 !BASIS SET DEFN.
 SPDFG,H,AV5Z;c;
 SPDFGH,Cl,AV5Z;c;
 SPDFG,He,AV5Z;c;
                                                                                 !
                                           !Begin mid-bond function (here, located on BE)--from Cybulski, size is 38 rather than 14
 S,BE,0.9,0.3,0.1;
 P,BE,0.9,0.3,0.1;
 D,BE,0.6,0.2;
 F,BE,0.3;
 G,BE,0.3;
                                                                                 !End mid-bond function
                                                                                 !
 END
  
 INT
  
                                                                                 !The DUMMY site info. comes in after this
                                                                                 !Dummy sites for monomer A
 DUMMY, Be, He
                                                                                 !The DUMMY site info. comes in before this
  
  
 RHF;
 MAXIT,90;
 IPOL,DIIS,G,3,1,0.8;
                                              !START,2100.2;              !this causes read errors in readm subroutine; comment out
                                !SAVE,2100.2                !note: it worked in previous versions of molpro but not in molpro2002.3
  
 MP2;
  
 MP4;
  
 CCSD(T)
 ---

 Variables initialized (303), CPU time= 0.01 sec
 Default parameters read. Elapsed time= 0.04 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2002.6 linked 18 Jun 2003 10:33:58


 **********************************************************************************************************************************
 LABEL *   HEHCL DUNNING BASIS E:  FROZEN CORE                                           
 SunOS-5.9/strauss.udel.edu(sun4u) 64 bit version                                        DATE:  28-Jul-03         TIME: 12:07:41  
 **********************************************************************************************************************************

 Installed patches: dft_orbital_hi enest_dummy fujitsu_conf modelopt molden_orbital_normalization mxm_fujitsu
                    nec_parse patcher_printf readop_multipole_np

 Modules:           doc
 **********************************************************************************************************************************

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-12  PREFAC  =  1.00D-13  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-10  GRADIENT=  1.00D-02  STEP    =  1.00D-05  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-09
 COMPRESS=  1.00D-11  VARMIN  =  1.00D-07


 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-12  PREFAC  =  1.00D-13  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-10  GRADIENT=  1.00D-02  STEP    =  1.00D-05  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-09
 COMPRESS=  1.00D-11  VARMIN  =  1.00D-07

 SETTING RHCL           =         1.29040000  ANG
 SETTING GEOMTYP        =    XYZ

 Variable memory set to  100000000 words,  buffer space   230000 words
 


 Using spherical harmonics

 Library entry HE     S AV5Z                 selected for orbital group  1
 Library entry HE     P AV5Z                 selected for orbital group  1
 Library entry HE     D AV5Z                 selected for orbital group  1
 Library entry HE     F AV5Z                 selected for orbital group  1
 Library entry HE     G AV5Z                 selected for orbital group  1
 Library entry H      S AV5Z                 selected for orbital group  3
 Library entry H      P AV5Z                 selected for orbital group  3
 Library entry H      D AV5Z                 selected for orbital group  3
 Library entry H      F AV5Z                 selected for orbital group  3
 Library entry H      G AV5Z                 selected for orbital group  3
 Library entry CL     S AV5Z                 selected for orbital group  4
 Library entry CL     P AV5Z                 selected for orbital group  4
 Library entry CL     D AV5Z                 selected for orbital group  4
 Library entry CL     F AV5Z                 selected for orbital group  4
 Library entry CL     G AV5Z                 selected for orbital group  4
 Library entry CL     H AV5Z                 selected for orbital group  4

 Dummy atoms: BE  HE

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

 Geometry written to block  1 of record 700


 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  HE      0.00    0.000000000    0.000000000   -7.369931355
   2  BE      0.00    0.000000000    0.000000000   -3.684965678
   3  H       1.00    0.000000000    0.000000000   -2.370192601
   4  CL     17.00    0.000000000    0.000000000    0.068310476

 Bond lengths in Bohr (Angstrom)

  1--2  3.684965678   2--3  1.314773077   2--4  3.753276154   3--4  2.438503077
       (1.950000000)       (0.695748000)       (1.986148350)       (1.290400350)

 Bond angles

  1--2--3  180.00000000   1--2--4  179.99999915   2--3--4  179.99999915   2--4--3    0.00000000

  3--2--4    0.00000000

 NUCLEAR CHARGE:                   18
 NUMBER OF PRIMITIVE AOS:         482
 NUMBER OF SYMMETRY AOS:          366
 NUMBER OF CONTRACTIONS:          329   ( 125A1  +  79B1  +  79B2  +  46A2  )
 NUMBER OF CORE ORBITALS:           5   (   3A1  +   1B1  +   1B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        5   (   3A1  +   1B1  +   1B2  +   0A2  )


 NUCLEAR REPULSION ENERGY    6.97149008

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 2 1 3 2 1 3   2 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 3 2 1 1 1 1   1 1 1 1 1 1 1 1 2 1   2 1 2 1 2 1 2 1 2 1   2 1 3 2 1 3 2 1 1 1
                                        1 1 1 1 1 1 1 1 1 1   1 1 1 2 1 2 1 2 1 2   1 2 1 2 1 2 1 2 1 2   1 3 2 1 3 2 1 3 2 2
                                        3 1 2 3 1
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 2 1 2 1 1   1 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 2 1 2 1 1 1   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   2 1 2 1 2 3 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 2 1 2 1 1   1 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 2 1 2 1 1 1   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   2 1 2 1 2 3 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 2 1 1 1 1   1 1 1 1 2 1 2 1 1 1   1 1 1 1 1 1 1 2 1 2
                                        1 2 2 1 2 1

 Eigenvalues of metric

         1 0.449E-05 0.791E-05 0.146E-04 0.174E-04 0.569E-04 0.732E-04 0.109E-03 0.165E-03
         2 0.636E-05 0.292E-04 0.625E-03 0.842E-03 0.110E-02 0.192E-02 0.236E-02 0.591E-02
         3 0.636E-05 0.292E-04 0.625E-03 0.842E-03 0.110E-02 0.192E-02 0.236E-02 0.591E-02
         4 0.266E-02 0.379E-02 0.559E-02 0.137E-01 0.321E-01 0.515E-01 0.600E-01 0.917E-01
 

 Contracted 2-electron integrals neglected if value below      1.0D-14
 AO integral compression algorithm  1   Integral accuracy      1.0D-14

     1649.672 MB (compressed) written to integral file ( 46.9%)
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:  374543766.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:  12  SEGMENT LENGTH:   31999465      RECORD LENGTH: 524288

 Memory used in sort:      32.56 MW

 SORT1 READ  439603070. AND WROTE  228880892. INTEGRALS IN  661 RECORDS. CPU TIME:   145.07 SEC, REAL TIME:   385.48 SEC
 SORT2 READ  228880892. AND WROTE  374543766. INTEGRALS IN 6293 RECORDS. CPU TIME:   106.87 SEC, REAL TIME:   262.90 SEC

 FILE SIZES:   FILE 1: 1655.1 MBYTE,  FILE 4: 2772.5 MBYTE,   TOTAL: 4427.5 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     1474.94       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *      1525.28   1525.12
 REAL TIME  *      3066.59 SEC
 DISK USED  *         4.43 GB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 
 Orbital guess generated from atomic densities.  Occupancy:    6   2   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      -460.09544180    366.406181   0.000000   0.000000  -0.938047    0
    2      0.000D+00      0.171D-02      -460.11008931    364.649068   0.000000   0.000000  -0.356806    1
    3      0.338D-02      0.158D-02      -460.11182133    365.453967   0.000000   0.000000  -0.522018    0
    4      0.136D-02      0.657D-03      -460.11209815    365.132796   0.000000   0.000000  -0.456244    0
    5      0.770D-03      0.121D-03      -460.11214275    365.235012   0.000000   0.000000  -0.474812    2
    6      0.266D-03      0.722D-04      -460.11215275    365.216341   0.000000   0.000000  -0.471855    0
    7      0.847D-04      0.302D-04      -460.11215481    365.222694   0.000000   0.000000  -0.472523    0
    8      0.278D-04      0.662D-05      -460.11215531    365.220739   0.000000   0.000000  -0.472214    3
    9      0.139D-04      0.415D-05      -460.11215535    365.220636   0.000000   0.000000  -0.472083    0
   10      0.391D-05      0.184D-05      -460.11215536    365.220665   0.000000   0.000000  -0.472105    0
   11      0.136D-05      0.418D-06      -460.11215536    365.220641   0.000000   0.000000  -0.472079    4
   12      0.118D-05      0.702D-07      -460.11215536    365.220628   0.000000   0.000000  -0.472080    0
   13      0.918D-07      0.225D-07      -460.11215536    365.220633   0.000000   0.000000  -0.472078    0
 
 Final occupancy:   5   2   2   0

 !RHF STATE 1.1 ENERGY               -460.11215536
 Nuclear energy                         6.97149008
 One-electron energy                 -649.69396175
 Two-electron energy                  182.61031631
 Virial quotient                       -1.00008723
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000    -0.47207817


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     1474.94       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF       INT
 CPU TIMES  *      1950.80    425.51   1525.12
 REAL TIME  *      4143.86 SEC
 DISK USED  *         4.43 GB
 **********************************************************************************************************************************


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-14  THRDEN = 1.00D-10

 Number of core orbitals:           5 (   3   1   1   0 )
 Number of closed-shell orbitals:   4 (   2   1   1   0 )
 Number of external orbitals:     320 ( 120  77  77  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               4
 Number of N-2 electron functions:              10
 Number of singly external CSFs:               394
 Number of doubly external CSFs:            210916
 Total number of CSFs:                      211311

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.88 MB

 Integral transformation finished. Total CPU:  64.14 sec, npass=  1  Memory used:   0.63 MW

 Memory needed for MP2:                       0.15 MW

 Norm of t2 vector:      0.07728367      P-energy:    -0.23271589

 Reference energy                    -460.112155364454
 Correlation energy                    -0.232715886415
 !MP2 ENERGY                         -460.344871250869


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1478.88       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       MP2   RHF-SCF       INT
 CPU TIMES  *      2015.47     64.67    425.51   1525.12
 REAL TIME  *      4294.44 SEC
 DISK USED  *         4.43 GB
 **********************************************************************************************************************************


1PROGRAM * MP4 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001


 Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10

 MP4(T)     terms to be evaluated (factor= 0.000)


 Number of core orbitals:           5 (   3   1   1   0 )
 Number of closed-shell orbitals:   4 (   2   1   1   0 )
 Number of external orbitals:     320 ( 120  77  77  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               4
 Number of N-2 electron functions:              10
 Number of singly external CSFs:               394
 Number of doubly external CSFs:            210916
 Total number of CSFs:                      211311

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.88 MB

 Integral transformation finished. Total CPU: 136.54 sec, npass=  1  Memory used:   5.86 MW

 Reference energy:                   -460.11215536

                        CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
 MP2:                   -0.23271589  -460.34487125    -0.23271589
 MP3(D):                -0.25039482  -460.36255018    -0.01767893
 MP4(DQ):               -0.24859292  -460.36074828     0.00180190
 MP4(SDQ):              -0.24913792  -460.36129328    -0.00054500

 Norm of t1 vector:      0.00039330      S-energy:    -0.00054500      T1 diagnostic:  0.00495793
 Norm of t2 vector:      0.07728367      P-energy:    -0.24859292

 Memory could be reduced to  53.9 Mword without degradation in triples

 CPU time for triples:    337.96 sec


 RESULTS
 =======

 Reference energy                    -460.112155364454
 Correlation energy                    -0.258890747499
 !MP4(SDTQ) ENERGY                   -460.371046111953     (Triples contribution  -0.00975283)

 Program statistics:

 Available memory in ccsd:                99999868
 Min. memory needed in ccsd:               1011984
 Max. memory used in ccsd:                 1166282
 Max. memory used in cckext:               2330669 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1612.70       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       MP4       MP2   RHF-SCF       INT
 CPU TIMES  *      2617.98    602.50     64.67    425.51   1525.12
 REAL TIME  *      5503.59 SEC
 DISK USED  *         4.43 GB
 **********************************************************************************************************************************


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


 Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10

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


 Number of core orbitals:           5 (   3   1   1   0 )
 Number of closed-shell orbitals:   4 (   2   1   1   0 )
 Number of external orbitals:     320 ( 120  77  77  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               4
 Number of N-2 electron functions:              10
 Number of singly external CSFs:               394
 Number of doubly external CSFs:            210916
 Total number of CSFs:                      211311

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.88 MB
 Length of 3-ext integral record:    0.00 MB

 Coulomb and exchange operators available. No transformation done.

 Reference energy:                   -460.11215536
 MP2 correlation energy:               -0.23271589
 MP2 total energy:                   -460.34487125

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.08634635    -0.24273995  -460.35489532    -0.01002407    -0.00426450  0.31D-03  0.98D-03  0  0    95.94
   2      1.09069411    -0.24704492  -460.35920028    -0.00430497    -0.00040070  0.21D-04  0.13D-03  0  0   194.94
   3      1.09216094    -0.24819001  -460.36034538    -0.00114509    -0.00006135  0.61D-05  0.20D-04  1  1   292.43
   4      1.09313734    -0.24885547  -460.36101083    -0.00066545    -0.00000191  0.35D-06  0.58D-06  2  2   389.96
   5      1.09321412    -0.24887038  -460.36102575    -0.00001492    -0.00000022  0.62D-07  0.53D-07  3  3   487.15
   6      1.09323283    -0.24886700  -460.36102237     0.00000338    -0.00000001  0.51D-08  0.24D-08  4  4   584.60
   7      1.09323557    -0.24886801  -460.36102338    -0.00000101     0.00000000  0.57D-09  0.29D-09  5  5   689.21
   8      1.09323626    -0.24886821  -460.36102357    -0.00000019     0.00000000  0.49D-10  0.31D-10  6  6   794.56
   9      1.09323635    -0.24886817  -460.36102353     0.00000004     0.00000000  0.64D-11  0.49D-11  6  1   898.30
  10      1.09323640    -0.24886815  -460.36102352     0.00000002     0.00000000  0.39D-12  0.30D-12  6  2  1003.13
  11      1.09323640    -0.24886814  -460.36102351     0.00000001     0.00000000  0.67D-13  0.40D-13  6  3  1105.46
  12      1.09323639    -0.24886814  -460.36102350     0.00000000     0.00000000  0.13D-13  0.69D-14  6  2  1207.64
  13      1.09323639    -0.24886814  -460.36102350     0.00000000     0.00000000  0.75D-15  0.40D-15  6  4  1310.61
  14      1.09323639    -0.24886814  -460.36102350     0.00000000     0.00000000  0.41D-16  0.36D-16  6  6  1413.20
  15      1.09323639    -0.24886814  -460.36102350     0.00000000     0.00000000  0.23D-17  0.26D-17  6  5  1514.99

 Norm of t1 vector:      0.00069538      S-energy:     0.00000000      T1 diagnostic:  0.00659253
 Norm of t2 vector:      0.09254100      P-energy:    -0.24886814

 Memory could be reduced to  55.3 Mword without degradation in triples

 CPU time for triples:    418.23 sec


 RESULTS
 =======
 !CCSD ENERGY                        -460.361023501728
 !CCSD[T] ENERGY                     -460.371460002766     (Triples contribution  -0.01043650)
 !CCSD-T ENERGY                      -460.371367389146     (Triples contribution  -0.01034389)

 Reference energy                    -460.112155364454
 Correlation energy                    -0.259228291888
 !CCSD(T) ENERGY                     -460.371383656342     (Triples contribution  -0.01036015)

 Program statistics:

 Available memory in ccsd:                99999868
 Min. memory needed in ccsd:               1011984
 Max. memory used in ccsd:                 1166282
 Max. memory used in cckext:               2331077 (15 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1612.70       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL   CCSD(T)       MP4       MP2   RHF-SCF       INT
 CPU TIMES  *      4551.22   1933.24    602.50     64.67    425.51   1525.12
 REAL TIME  *      9359.06 SEC
 DISK USED  *         4.43 GB
 **********************************************************************************************************************************

        CCSD(T)         MP4(SDTQ        MP2             RHF-SCF 
   -460.37138366   -460.37104611   -460.34487125   -460.11215536
 **********************************************************************************************************************************
 Variable memory released
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 Primary working directories:    .
 Secondary working directories:  .
 
 blaslib=default         
 mxmblk= 32  mxmbln= 32  ncache=  8192  mindgm= 16  mindgv=  4  mindgc= 16  mindgl= 16  mindgr= 16  noblas=0  nroll=3  minvec=7
 default implementation of scratch files=df  

 Including file /opt/molpro2002.6/lib/molpro-SunOS-i8-2002.6/molproi.rc
 >                                                                                !$Revision: 2002.6 $
 >proc runscf
 > 
 >proc rundft
 > 
 >proc runmp2
 > 
 >proc runmp3
 > 
 >proc runmp4
 > 
 >proc runmp4sdq
 > 
 >proc runccsd
 > 
 >proc runccsdt
 > 
 >proc runbccd
 > 
 >proc runbccdt
 > 
 >proc runqcisd
 > 
 >proc runqcisdt
 > 
 >proc runuccsd
 > 
 >proc runuccsdt
 > 
 >proc runcas
 > 
 >proc runmrpt
 > 
 >proc runcaspt2
 > 
 >proc runcaspt3
 > 
 >proc runmrci
 > 
 >proc runacpf
 > 
 >proc runmr
 > 
 >proc caspt2
 > 
 >proc caspt3
 > 
 >proc optscf
 > 
 >proc optdft
 > 
 >proc optmp2
 > 
 >proc optcas
 > 
 >proc freqscf
 > 
 >proc freqdft
 > 
 >proc freqmp2
 > 
 >proc freqcas
 > 
 >proc saveresults
 > 
 >proc saveccsd
 > 
 >proc savex
 > 
 >proc printresults
 > 
 ***,HeHCl Dunning basis E:  FROZEN CORE
 memory,100,M
  
 GTHRESH, oneint=1.d-12, energy=1.d-10, step=1.d-5, twoint=1.d-12, prefac=1.d-13
 GTHRESH, coeff=1.0d-4, zero=1.0d-12
  
 rHCl=1.2904 ANG
  
 geomtyp=xyz
 geometry={
 4                                                                               !no. of atoms
                                                                                 !Geometry from geo.d follows.
 R=     3.9000  THETA=   180.0000
 He, 0.4776123E-15, 0.0000000E+00,-0.3900000E+01
 BE, 0.2388061E-15, 0.0000000E+00,-0.1950000E+01
  H, 0.0000000E+00, 0.0000000E+00,-0.1254252E+01
 Cl, 0.0000000E+00, 0.0000000E+00, 0.3614835E-01
 }
                                                                                 !the geometry from geo.d will appear above the '}'
  
 BASIS
                                                                              !HeHCl Dunning basis E: aug-cc-pV5Zp_mod.molpro2002.3
                                                                                 !BASIS SET DEFN.
                                                                                 !
                                                                                 !  EMSL Basis Set Library
                                                                                 !  Generated Wed Jun 11 09:47:05 PDT 2003
                                                                                 !
                                                                                 !
                                                                                 !  Literature Citation
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                                        !H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                         !He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
                                                                                 !Li     : Unofficial set from D. Feller.
                                                                        !B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                                                 !Na - Mg: Unofficial set from D. Feller.
                                                         !Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
                                                          !Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
                                                                                 !
                                                                                 !  POLARIZATION AND/OR DIFFUSE FUNCTIONS
                                                                                 !Elements                             References
                                                                                 !--------                             ---------
                                                                        ! H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                                                 !         Diffuse s exponent - S. Mielke
                                                        ! He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
                                                    ! B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
                                                                                 !         6769 (1992).
                                                          !Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
                                                                                 !
                                                                                ! HYDROGEN     (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
                                                                                 ! HYDROGEN     (1s,1p,1d,1f,1g)
 s,H ,0.402000000E+03,0.602400000E+02,0.137300000E+02,0.390500000E+01,0.128300000E+01,0.465500000E+00,0.181100000E+00,0.727900000E-01,0.207000000E-01
 c,1.4, 0.279000000E-03, 0.216500000E-02, 0.112010000E-01, 0.448780000E-01
 c,5.5, 0.100000000E+01
 c,6.6, 0.100000000E+01
 c,7.7, 0.100000000E+01
 c,8.8, 0.100000000E+01
 c,9.9, 0.100000000E+01
 p,H ,0.451600000E+01,0.171200000E+01,0.649000000E+00,0.246000000E+00,0.744000000E-01
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 c,5.5, 0.100000000E+01
 d,H ,0.295000000E+01,0.120600000E+01,0.493000000E+00,0.156000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 f,H ,0.250600000E+01,0.875000000E+00,0.274000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 g,H ,0.235800000E+01,0.543000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
                                                                                 !
                                                                                ! HELIUM       (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
                                                                                 ! HELIUM       (1s,1p,1d,1f,1g)
 s,HE,0.114500000E+04,0.171700000E+03,0.390700000E+02,0.110400000E+02,0.356600000E+01,0.124000000E+01,0.447300000E+00,0.164000000E+00,0.466400000E-01
 c,1.4, 0.359000000E-03, 0.277100000E-02, 0.142510000E-01, 0.555660000E-01
 c,5.5, 0.100000000E+01
 c,6.6, 0.100000000E+01
 c,7.7, 0.100000000E+01
 c,8.8, 0.100000000E+01
 c,9.9, 0.100000000E+01
 p,HE,0.101530000E+02,0.362700000E+01,0.129600000E+01,0.463000000E+00,0.140000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 c,5.5, 0.100000000E+01
 d,HE,0.766600000E+01,0.264700000E+01,0.914000000E+00,0.289200000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 f,HE,0.541100000E+01,0.170700000E+01,0.534500000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 g,HE,0.343000000E+01,0.789900000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
                                                                                 !
                                                                        ! CHLORINE     (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
                                                                                 ! CHLORINE     (1s,1p,1d,1f,1g,1h)
 s,CL,0.641000000E+07,0.959600000E+06,0.218300000E+06,0.618100000E+05,0.201400000E+05,0.726400000E+04,0.283200000E+04,0.117500000E+04,0.512600000E+03,0.233000000E+03,0.109500000E+03,0.528600000E+02,0.258400000E+02,0.121700000E+02,0.603000000E+01,0.301200000E+01,0.151100000E+01,0.660400000E+00,0.292600000E+00,0.125400000E+00,0.479000000E-01
 c,1.15, 0.181350000E-05, 0.141118000E-04, 0.742406000E-04, 0.314131000E-03, 0.114642000E-02, 0.373888000E-02, 0.110946000E-01, 0.301152000E-01, 0.739145000E-01, 0.158258000E+00, 0.274753000E+00, 0.334066000E+00, 0.217589000E+00, 0.457278000E-01,-0.134739000E-03
 c,1.15,-0.508303000E-06,-0.395633000E-05,-0.208095000E-04,-0.881175000E-04,-0.321742000E-03,-0.105277000E-02,-0.314183000E-02,-0.866363000E-02,-0.219353000E-01,-0.502584000E-01,-0.995414000E-01,-0.157647000E+00,-0.146024000E+00, 0.692230000E-01, 0.430412000E+00
 c,1.15, 0.153808000E-06, 0.119654000E-05, 0.629828000E-05, 0.266450000E-04, 0.974162000E-04, 0.318360000E-03, 0.952377000E-03, 0.262430000E-02, 0.668160000E-02, 0.153595000E-01, 0.309432000E-01, 0.500638000E-01, 0.489782000E-01,-0.260807000E-01,-0.178426000E+00
 c,16.16, 0.100000000E+01
 c,17.17, 0.100000000E+01
 c,18.18, 0.100000000E+01
 c,19.19, 0.100000000E+01
 c,20.20, 0.100000000E+01
 c,21.21, 0.100000000E+01
 p,CL,0.254800000E+04,0.603700000E+03,0.195600000E+03,0.741500000E+02,0.309400000E+02,0.136900000E+02,0.622900000E+01,0.287800000E+01,0.128200000E+01,0.564100000E+00,0.234800000E+00,0.931200000E-01,0.348000000E-01
 c,1.8, 0.235702000E-03, 0.205158000E-02, 0.111543000E-01, 0.439816000E-01, 0.129994000E+00, 0.272959000E+00, 0.383690000E+00, 0.291870000E+00
 c,1.8,-0.635410000E-04,-0.553259000E-03,-0.302795000E-02,-0.120650000E-01,-0.366348000E-01,-0.790764000E-01,-0.117422000E+00,-0.860943000E-01
 c,9.9, 0.100000000E+01
 c,10.10, 0.100000000E+01
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 c,13.13, 0.100000000E+01
 d,CL,0.250000000E+00,0.618000000E+00,0.152900000E+01,0.378100000E+01,0.100300000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 c,5.5, 0.100000000E+01
 f,CL,0.320000000E+00,0.656000000E+00,0.134500000E+01,0.164000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 g,CL,0.556000000E+00,0.130200000E+01,0.277000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 h,CL,0.105300000E+01,0.607000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
                                                                                 !
                                           !Begin mid-bond function (here, located on BE)--from Cybulski, size is 38 rather than 14
 S,BE,0.9,0.3,0.1;
 P,BE,0.9,0.3,0.1;
 D,BE,0.6,0.2;
 F,BE,0.3;
 G,BE,0.3;
                                                                                 !End mid-bond function
                                                                                 !
 END
  
 INT
  
                                                                                 !The DUMMY site info. comes in after this
                                                                                 !Dummy sites for monomer A
 DUMMY, Be, He
                                                                                 !The DUMMY site info. comes in before this
  
  
 RHF;
 MAXIT,90;
 IPOL,DIIS,G,3,1,0.8;
                                              !START,2100.2;              !this causes read errors in readm subroutine; comment out
                                !SAVE,2100.2                !note: it worked in previous versions of molpro but not in molpro2002.3
  
 MP2;
 CORE;
  
 MP4;
 CORE;
  
 CCSD(T);
 CORE
 ---

 Variables initialized (303), CPU time= 0.01 sec
 Default parameters read. Elapsed time= 0.13 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2002.6 linked 18 Jun 2003 10:33:58


 **********************************************************************************************************************************
 LABEL *   HEHCL DUNNING BASIS E:  FROZEN CORE                                           
 SunOS-5.9/strauss.udel.edu(sun4u) 64 bit version                                        DATE:  25-Jun-03         TIME: 18:17:57  
 **********************************************************************************************************************************

 Installed patches: dft_orbital_hi enest_dummy fujitsu_conf modelopt molden_orbital_normalization mxm_fujitsu
                    nec_parse patcher_printf readop_multipole_np

 Modules:           doc
 **********************************************************************************************************************************

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-12  PREFAC  =  1.00D-13  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-10  GRADIENT=  1.00D-02  STEP    =  1.00D-05  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-09
 COMPRESS=  1.00D-11  VARMIN  =  1.00D-07


 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-12  PREFAC  =  1.00D-13  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-10  GRADIENT=  1.00D-02  STEP    =  1.00D-05  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-09
 COMPRESS=  1.00D-11  VARMIN  =  1.00D-07

 SETTING RHCL           =         1.29040000  ANG
 SETTING GEOMTYP        =    XYZ

 Variable memory set to  100000000 words,  buffer space   230000 words
 


 Using spherical harmonics


 Dummy atoms: BE  HE

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

 Geometry written to block  1 of record 700


 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  HE      0.00    0.000000000    0.000000000   -7.369931355
   2  BE      0.00    0.000000000    0.000000000   -3.684965678
   3  H       1.00    0.000000000    0.000000000   -2.370192601
   4  CL     17.00    0.000000000    0.000000000    0.068310476

 Bond lengths in Bohr (Angstrom)

  1--2  3.684965678   2--3  1.314773077   2--4  3.753276154   3--4  2.438503077
       (1.950000000)       (0.695748000)       (1.986148350)       (1.290400350)

 Bond angles

  1--2--3  180.00000000   1--2--4  179.99999915   2--3--4  179.99999915   2--4--3    0.00000000

  3--2--4    0.00000000

 NUCLEAR CHARGE:                   18
 NUMBER OF PRIMITIVE AOS:         482
 NUMBER OF SYMMETRY AOS:          366
 NUMBER OF CONTRACTIONS:          330   ( 126A1  +  79B1  +  79B2  +  46A2  )
 NUMBER OF CORE ORBITALS:           5   (   3A1  +   1B1  +   1B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        5   (   3A1  +   1B1  +   1B2  +   0A2  )


 NUCLEAR REPULSION ENERGY    6.97149008

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 2 1 3 2 1 3   2 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 3 2 1 1 1 1   1 1 1 1 1 1 1 1 2 1   2 1 2 1 2 1 2 1 2 1   2 1 3 2 1 3 2 1 1 1
                                        1 1 1 1 1 1 1 1 1 1   1 1 1 1 2 1 2 1 2 1   2 1 2 1 2 1 2 1 2 1   2 1 3 2 1 3 2 1 3 2
                                        2 3 1 2 3 1
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 2 1 2 1 1   1 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 2 1 2 1 1 1   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   2 1 2 1 2 3 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 2 1 2 1 1   1 1 1 1 1 1 1 1 2 1
                                        2 1 2 1 2 1 2 1 1 1   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   2 1 2 1 2 3 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 2 1 1 1 1   1 1 1 1 2 1 2 1 1 1   1 1 1 1 1 1 1 2 1 2
                                        1 2 2 1 2 1

 Eigenvalues of metric

         1 0.606E-05 0.142E-04 0.396E-04 0.501E-04 0.592E-04 0.714E-04 0.983E-04 0.146E-03
         2 0.285E-04 0.602E-04 0.613E-03 0.842E-03 0.109E-02 0.189E-02 0.233E-02 0.591E-02
         3 0.285E-04 0.602E-04 0.613E-03 0.842E-03 0.109E-02 0.189E-02 0.233E-02 0.591E-02
         4 0.266E-02 0.379E-02 0.559E-02 0.137E-01 0.321E-01 0.515E-01 0.600E-01 0.917E-01
 

 Contracted 2-electron integrals neglected if value below      1.0D-14
 AO integral compression algorithm  1   Integral accuracy      1.0D-14

     1609.040 MB (compressed) written to integral file ( 45.2%)
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:  379202853.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:  12  SEGMENT LENGTH:   31996000      RECORD LENGTH: 524288

 Memory used in sort:      32.55 MW

 SORT1 READ  444681955. AND WROTE  224157023. INTEGRALS IN  648 RECORDS. CPU TIME:   141.24 SEC, REAL TIME:   222.55 SEC
 SORT2 READ  224157023. AND WROTE  379202853. INTEGRALS IN 6138 RECORDS. CPU TIME:   108.48 SEC, REAL TIME:   165.41 SEC

 FILE SIZES:   FILE 1: 1614.5 MBYTE,  FILE 4: 2717.9 MBYTE,   TOTAL: 4332.4 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     1442.29       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *      1425.86   1425.67
 REAL TIME  *      1604.94 SEC
 DISK USED  *         4.33 GB
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-11 (Energy)
 MAX. NUMBER OF ITERATIONS:       90
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      3 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 
 Orbital guess generated from atomic densities.  Occupancy:    6   2   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      -351.96140227     87.095914   0.000000   0.000000  12.269327    0
    2      0.000D+00      0.153D+00      -431.59864801    523.518371   0.000000   0.000000  -2.377834    1
    3      0.214D+02      0.324D+00      -447.50311085    246.951618   0.000000   0.000000  17.659959    0
    4      0.600D+01      0.129D+00      -454.38051670    413.562725   0.000000   0.000000  -1.980153    0
    5      0.558D+01      0.393D-01      -457.65918337    325.172250   0.000000   0.000000   9.348010    2
    6      0.401D+00      0.188D-01      -457.83572526    367.511316   0.000000   0.000000  -0.664942    0
    7      0.403D+00      0.160D-01      -457.91583760    327.834277   0.000000   0.000000   8.015618    0
    8      0.127D+01      0.632D-02      -458.33251941    345.900269   0.000000   0.000000   0.574432    3
    9      0.125D+01      0.185D-02      -458.34045019    345.204640   0.000000   0.000000   0.797380    0
   10      0.326D-01      0.492D-03      -458.34125367    345.521584   0.000000   0.000000   0.693629    0
   11      0.111D-01      0.867D-04      -458.34139788    345.545741   0.000000   0.000000   0.668630    4
   12      0.479D-02      0.730D-04      -458.34143443    345.533152   0.000000   0.000000   0.650289    0
   13      0.191D-02      0.405D-04      -458.34144665    345.542430   0.000000   0.000000   0.637226    0
   14      0.739D-03      0.128D-04      -458.34145319    345.544443   0.000000   0.000000   0.623725    4
   15      0.677D-03      0.113D-04      -458.34145408    345.544969   0.000000   0.000000   0.619569    0
   16      0.143D-03      0.710D-05      -458.34145446    345.544039   0.000000   0.000000   0.616820    0
   17      0.586D-04      0.237D-05      -458.34145475    345.543554   0.000000   0.000000   0.611926    4
   18      0.350D-04      0.847D-06      -458.34145475    345.543331   0.000000   0.000000   0.611642    0
   19      0.214D-04      0.463D-06      -458.34145476    345.543205   0.000000   0.000000   0.611470    0
   20      0.986D-05      0.129D-06      -458.34145476    345.543076   0.000000   0.000000   0.611213    4
   21      0.104D-04      0.310D-07      -458.34145476    345.543076   0.000000   0.000000   0.611199    0
   22      0.958D-06      0.138D-07      -458.34145476    345.543077   0.000000   0.000000   0.611191    0
 
 Final occupancy:   7   1   1   0

 !RHF STATE 1.1 ENERGY               -458.34145476
 Nuclear energy                         6.97149008
 One-electron energy                 -638.08448343
 Two-electron energy                  172.77153860
 Virial quotient                       -0.99880403
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000     0.61119088


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19     1442.29       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL   RHF-SCF       INT
 CPU TIMES  *      2132.49    706.63   1425.67
 REAL TIME  *      2525.46 SEC
 DISK USED  *         4.33 GB
 **********************************************************************************************************************************


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-14  THRDEN = 1.00D-10

 Number of closed-shell orbitals:   9 (   7   1   1   0 )
 Number of external orbitals:     321 ( 119  78  78  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               9
 Number of N-2 electron functions:              45
 Number of singly external CSFs:               989
 Number of doubly external CSFs:           1110268
 Total number of CSFs:                     1111258

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.90 MB

 Integral transformation finished. Total CPU:  80.54 sec, npass=  1  Memory used:   1.68 MW

 Memory needed for MP2:                       0.15 MW

 Norm of t2 vector:      0.48506475      P-energy:    -0.44010166

 Reference energy                    -458.341454757030
 Correlation energy                    -0.440101658355
 !MP2 ENERGY                         -458.781556415385


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1458.76       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       MP2   RHF-SCF       INT
 CPU TIMES  *      2215.27     82.78    706.63   1425.67
 REAL TIME  *      2624.80 SEC
 DISK USED  *         4.33 GB
 **********************************************************************************************************************************


1PROGRAM * MP4 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001


 Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10

 MP4(T)     terms to be evaluated (factor= 0.000)


 Number of closed-shell orbitals:   9 (   7   1   1   0 )
 Number of external orbitals:     321 ( 119  78  78  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               9
 Number of N-2 electron functions:              45
 Number of singly external CSFs:               989
 Number of doubly external CSFs:           1110268
 Total number of CSFs:                     1111258

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.90 MB

 Integral transformation finished. Total CPU: 200.42 sec, npass=  1  Memory used:  12.23 MW

 Reference energy:                   -458.34145476

                        CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
 MP2:                   -0.44010166  -458.78155642    -0.44010166
 MP3(D):                -0.60227723  -458.94373199    -0.16217557
 MP4(DQ):               -1.18242694  -459.52388170    -0.58014971
 MP4(SDQ):              -1.18756241  -459.52901717    -0.00513547

 Norm of t1 vector:      0.01167940      S-energy:    -0.00513547      T1 diagnostic:  0.01801188
 Norm of t2 vector:      0.48506475      P-energy:    -1.18242694

 CPU time for triples:   3656.05 sec


 RESULTS
 =======

 Reference energy                    -458.341454757030
 Correlation energy                    -1.251864115302
 !MP4(SDTQ) ENERGY                   -459.593318872332     (Triples contribution  -0.06430170)

 Program statistics:

 Available memory in ccsd:                99999738
 Min. memory needed in ccsd:               3168104
 Max. memory used in ccsd:                 4146466
 Max. memory used in cckext:               4431424 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1766.17       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       MP4       MP2   RHF-SCF       INT
 CPU TIMES  *      6304.91   4089.65     82.78    706.63   1425.67
 REAL TIME  *      7424.65 SEC
 DISK USED  *         4.33 GB
 **********************************************************************************************************************************


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


 Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10

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


 Number of closed-shell orbitals:   9 (   7   1   1   0 )
 Number of external orbitals:     321 ( 119  78  78  46 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:               9
 Number of N-2 electron functions:              45
 Number of singly external CSFs:               989
 Number of doubly external CSFs:           1110268
 Total number of CSFs:                     1111258

 Length of J-op  integral file:      0.00 MB
 Length of K-op  integral file:      1.90 MB
 Length of 3-ext integral record:    0.00 MB

 Coulomb and exchange operators available. No transformation done.

 Reference energy:                   -458.34145476
 MP2 correlation energy:               -0.44010166
 MP2 total energy:                   -458.78155642

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      4.45712461    -0.46056630  -458.80202105    -0.02046464    -0.14514716  0.55D-02  0.21D+01  0  0   216.25

 UNREASONABLE NORM. CALCULATION STOPPED

 Norm of t1 vector:      0.00553718      S-energy:     0.00000000      T1 diagnostic:  0.01240203
 Norm of t2 vector:      3.45158744      P-energy:    -0.46056630
 --- For full I/O caching in triples, increase memory by   668061 words to 100.9 Mword

 CPU time for triples:   4514.64 sec


 RESULTS
 =======
 !CCSD ENERGY                        -458.802021054743
 !CCSD[T] ENERGY                     -459.207130156995     (Triples contribution  -0.40510910)
 !CCSD-T ENERGY                      -459.197142227793     (Triples contribution  -0.39512117)

 Reference energy                    -458.341454757030
 Correlation energy                    -0.864956487976
 !CCSD(T) ENERGY                     -459.206411245006     (Triples contribution  -0.40439019)

 Program statistics:

 Available memory in ccsd:                99999738
 Min. memory needed in ccsd:               3168104
 Max. memory used in ccsd:                 4146466
 Max. memory used in cckext:               4431424 ( 1 integral passes)


 ERROR EXIT
 CURRENT STACK:      MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1766.17       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700     1380   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP   
 
              2       3        0.94       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
              5       5       14.86      4000     4001     4002     7005     3600   
 
              6       3       12.46      4000     4001     7006   
 
              7       3       19.99      4200     4201     4100   
 
              8       1       10.64      5400   
 
 PROGRAMS   *        TOTAL   CCSD(T)       MP4       MP2   RHF-SCF       INT
 CPU TIMES  *     11035.82   4730.90   4089.65     82.78    706.63   1425.67
 REAL TIME  *     12701.97 SEC
 DISK USED  *         4.33 GB
 **********************************************************************************************************************************


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