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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