[molpro-user] Size consistency issue
Lorenzo Lodi
l.lodi at ucl.ac.uk
Fri Feb 12 17:49:37 CET 2016
Hello George,
I had a look at this using small basis sets and I found results similar
to yours, ie the CASSCF energies are not size-consistent in this case.
So `trivial' errors such as incorrect convergence or getting the wrong
electronic states should be excluded.
Specifically:
1) Using the small STO-3G basis set CASSCF is FCI in the valence space,
and in this case the energies *are* size consistent. I get using MCSCF
E1=-73.804150 for O, E2=-73.443584 for O+, E1+E2=-147.247734 which is
also the value I get for O2+ at r=100 a0.
2) Using 6-31G or cc-pVDZ the sum of the atomic energies is lower than
the energy of stretched O2+ by about 0.0047 Eh, as you reported in the
aug-cc-pV5Z basis set.
On the other hand if we do FCI using the MCSCF orbitals we get
size-consistent energies (attached outputs).
As suggested by Kirk, perhaps different virtual orbitals enter into the
active space (AS) in the molecular and atomic cases. If you want to
investigate this further I'd have a look at the orbital expansion
coefficients (use ORBPRINT) in the atomic and molecular cases (using the
smallest basis set which reproduces the problem, eg 6-31G or even
smaller) and see if you can understand what is going into the AS.
I also point out that in this sistem there are lots of degeneracies. In
the atomic calculation (attached) I average over the spacial components
(3 components for oxygen 3P and 1 component for oxygen+ 4S^o), while for
the molecule I average over the two degenerate components of the 2Pi_g
term. At r=infty a part from 2Pi_g there is also a 2Pi_u and two
2Sigma_g^+ terms, as well as {2Pi_g, 2Pi_u, 2x2Sigma_g^+} quadruplets
and sextets, I wonder if the size-consistency violation you observed is
related to which states are included and averaged over.
Lorenzo
On 10/02/16 18:36, george wrote:
> Dear molpro users
>
>
> I am computing potential energy curve for ground state O2+ at
> multi level using av5z basis set. This dissociates to O(3P)+O+(4S)
> fragments. Now I add the energies of these two fragments and get
> -149.18369960 hartrees at the same level. When I look at the energies
> of curve at 100 angstrom, the multi value at this long distance is
> -149.13557933 hartrees. I wonder why and how this numerical
> discrepancies arise? My input file is very simple without any
> complicated keyworkds. Am I missing something relevent to this type of
> problem? Any suggestion please.
>
>
> My input
>
> ***,o2+
> memory,125,m
> print,orbitals,civector
>
> !file,1,o2+_ci_d2h_6_1_mar5.int <http://ci_d2h_6_1_mar5.int>
>
> !file,2,o2+_ci_d2h_6_1_mar5.wfu
>
> !symmetry,nosym
> !symmetry,x
>
> !rcm=[1.11780256,0.7,0.75,0.8,0.85,0.9,0.95,1,1.025,1.05,1.075,1.1,1.110,\
>
> ! 1.125,1.15,1.175,1.2,1.25,1.3,1.35,1.4,1.5,1.6,\
> !
> 1.7,1.8,1.9,2,2.125,2.25,2.5,2.75,3,3.25,3.375,3.5,3.625,3.75,4,4.25,4.5,4.75,5,5.25,5.5,5.75,6,6.5,7,7.5,8,9,10,11,12,13,14,15,16,18,20,21,22,23,24,25]
> ANG
> rcm=[100] ANG
>
> geometry
> !geometry specification, using z-matrix
> o1
> o2,o1,r
> end
>
> basis=aug-cc-pV5Z
>
> do i=1,#rcm
>
> r=rcm(i)
>
> {multi;maxiter,40;config;pspace,0.1;wf,15,7,1;dm}
> emulti_gs(i)=energy(1)
>
> !{ci;option,maxiti=10000;wf,15,6,1}
>
> !eci_gs(i)=energy(1)
>
> !eci_david(i)=energd(1)
>
> {table,rcm,emulti_gs
> Title,Results for O2+ dissociation 2Pi_g state
> format,'(f15.8,f30.15)'}
>
>
> !{table,rcm,eci_gs
>
> !format,'(f15.8,f30.15)'}
>
>
> !{table,rcm,eci_david
>
> !format,'(f15.8,f30.15)'}
>
> end do
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
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Primary working directories : /scratch/vol0/lorenzo/
Secondary working directories : /scratch/vol0/lorenzo/
Wavefunction directory : /scratch/vol0/lorenzo/
Main file repository : /scratch/vol0/lorenzo/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : -L/usr/lib64/atlas -lf77blas -lcblas -latlas
id : uclcc
Nodes nprocs
secondprize.theory.phys.ucl.ac.uk 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,Calculation for SH === Input for MOLPRO 2010
MEMORY, 500.00, M
GEXPEC, DM, REL, DARW, MASSV
GTHRESH, ZERO=5.e-13, TWOINT=5.e-13, ENERGY=2.e-9, GRADIENT=1.e-3, ORBITAL=2.e-6, CIVEC=1.e-5, COEFF=1.e-5, PRINTCI=0.01
GPRINT, DISTANCE, ANGLES, VARIABLE
basis={default, STO-3G}
geometry = {O1; O2, O1, r}
r= 100.00000000
{MCSCF
ACCURACY, ENERGY=5.e-10;
OCC, 3,1,1,0,3,1,1,0; CLOSED,1,0,0,0,1,0,0,0; FROZEN,0,0,0,0,0,0,0,0;
PSPACE,0.1
WF, ELEC=15, SYM=2, SPIN=1; LQUANT,1;
WF, ELEC=15, SYM=3, SPIN=1; LQUANT,1;
}
basis={default, 6-31G}
{MCSCF;ORBPRINT,10
ACCURACY, ENERGY=5.e-10;
OCC, 3,1,1,0,3,1,1,0; CLOSED,1,0,0,0,1,0,0,0; FROZEN,0,0,0,0,0,0,0,0;
PSPACE,0.1
WF, ELEC=15, SYM=2, SPIN=1; LQUANT,1;
WF, ELEC=15, SYM=3, SPIN=1; LQUANT,1;
}
{FCI; CORE,1,0,0,0,1,0,0,0}
!SHOW[f30.8] energy+74.786188040053+74.348254981015
Variables initialized (766), CPU time= 0.01 sec
Commands initialized (545), CPU time= 0.02 sec, 513 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 26 Apr 2013 18:03:55
**********************************************************************************************************************************
LABEL * Calculation for SH ==- Input for MOLPRO 2010
Linux-2.6.32-573.12.1.el6.x86_64/secondprize.theory.phys.ucl.ac.uk(x86_64) 64 bit serialDATE: 12-Feb-16 TIME: 16:12:49
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 5.00D-13 ONEINT = 1.00D-12 TWOINT = 5.00D-13 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 2.00D-09 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-03 STEP = 1.00D-03
ORBITAL = 2.00D-06 CIVEC = 1.00D-05 COEFF = 1.00D-05 PRINTCI = 1.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
Variable memory set to 500000000 words, buffer space 230000 words
SETTING BASIS = STO-3G
SETTING R = 100.00000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S STO-3G selected for orbital group 1
Library entry O P STO-3G selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 0.0225601 0.0225601 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O1 8.00 0.000000000 0.000000000 -50.000000000
2 O2 8.00 0.000000000 0.000000000 50.000000000
NUCLEAR CHARGE: 16
NUMBER OF PRIMITIVE AOS: 30
NUMBER OF SYMMETRY AOS: 30
NUMBER OF CONTRACTIONS: 10 ( 3Ag + 1B3u + 1B2u + 0B1g + 3B1u + 1B2g + 1B3g + 0Au )
NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUCLEAR REPULSION ENERGY 0.64000000
Eigenvalues of metric
1 0.763E+00 0.100E+01 0.124E+01
2 0.100E+01
3 0.100E+01
5 0.763E+00 0.100E+01 0.124E+01
6 0.100E+01
7 0.100E+01
Contracted 2-electron integrals neglected if value below 1.0D-14
AO integral compression algorithm 1 Integral accuracy 1.0D-14
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 373. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 373 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 776. AND WROTE 373. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC
SORT2 READ 373. AND WROTE 373. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
FILE SIZES: FILE 1: 7.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR REL FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR DARW FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR MASSV FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.51 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.41 0.03
REAL TIME * 0.44 SEC
DISK USED * 12.26 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 1 0 0 0 1 0 0 0 )
Number of active orbitals: 8 ( 2 1 1 0 2 1 1 0 )
Number of external orbitals: 0 ( 0 0 0 0 0 0 0 0 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 1
Number of electrons: 11 Spin symmetry=Doublet Space symmetry=2
Number of states: 1
Number of CSFs: 126 (196 determinants, 1568 intermediate states)
State symmetry 2
State symmetry 2: Projection for operator LZ squared value = 1
Number of electrons: 11 Spin symmetry=Doublet Space symmetry=3
Number of states: 1
Number of CSFs: 126 (196 determinants, 1568 intermediate states)
Orbital guess generated from atomic densities. Full valence occupancy: 3 1 1 0 3 1 1 0
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-02 (gradient) 0.50E-09 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 4 ( 4 Core/Active 0 Core/Virtual 0 Active/Active 0 Active/Virtual)
Total number of variables: 396
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
*** WARNING *** <S**2> = 0.750000002
ANNIHILATE S = 1.5 COMPONENT
*** WARNING *** <S**2> = 0.750000006
ANNIHILATE S = 2.5 COMPONENT
FINAL VALUES OF <S**2> 0.750000000
1 15 108 0 -147.24773391 -147.24773391 -0.00000000 0.00000242 0.00000000 0.00000031 0.12D-06 0.10
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.17D-09
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -147.247733912416
Nuclear energy 0.64000000
Kinetic energy 144.36118654
One electron energy -200.50798498
Two electron energy 52.62025107
Virial ratio 2.01999531
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -147.247733912416
Nuclear energy 0.64000000
Kinetic energy 144.36118654
One electron energy -200.50798498
Two electron energy 52.62025107
Virial ratio 2.01999531
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF expec <1.2|EREL|1.2> -0.075308837925
!MCSCF expec <1.3|EREL|1.3> -0.075308837925
!MCSCF expec <1.2|DARWIN|1.2> 0.259948622117
!MCSCF expec <1.3|DARWIN|1.3> 0.259948622117
!MCSCF expec <1.2|MASSV|1.2> -0.335257460042
!MCSCF expec <1.3|MASSV|1.3> -0.335257460042
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 7.52 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 4 0.29 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MCSCF INT
CPU TIMES * 0.53 0.12 0.03
REAL TIME * 0.59 SEC
DISK USED * 13.74 MB
**********************************************************************************************************************************
SETTING BASIS = 6-31G
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 0.0225601 0.0225601 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O1 8.00 0.000000000 0.000000000 -50.000000000
2 O2 8.00 0.000000000 0.000000000 50.000000000
NUCLEAR CHARGE: 16
NUMBER OF PRIMITIVE AOS: 44
NUMBER OF SYMMETRY AOS: 44
NUMBER OF CONTRACTIONS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au )
NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUCLEAR REPULSION ENERGY 0.64000000
Eigenvalues of metric
1 0.233E+00 0.498E+00 0.909E+00 0.150E+01 0.186E+01
2 0.498E+00 0.150E+01
3 0.498E+00 0.150E+01
5 0.233E+00 0.498E+00 0.909E+00 0.150E+01 0.186E+01
6 0.498E+00 0.150E+01
7 0.498E+00 0.150E+01
Contracted 2-electron integrals neglected if value below 1.0D-14
AO integral compression algorithm 1 Integral accuracy 1.0D-14
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2829. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2829 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 8184. AND WROTE 2829. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
SORT2 READ 2829. AND WROTE 2829. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC
FILE SIZES: FILE 1: 7.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR REL FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR DARW FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR MASSV FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.54 500 610 700 900 950 970 1001 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 5 0.31 700 1000 520 2140 1001
GEOM BASIS MCVARS MCSCF BASIS
PROGRAMS * TOTAL INT MCSCF INT
CPU TIMES * 0.62 0.02 0.12 0.03
REAL TIME * 0.71 SEC
DISK USED * 13.74 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 1 0 0 0 1 0 0 0 )
Number of active orbitals: 8 ( 2 1 1 0 2 1 1 0 )
Number of external orbitals: 8 ( 2 1 1 0 2 1 1 0 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 1
Number of electrons: 11 Spin symmetry=Doublet Space symmetry=2
Number of states: 1
Number of CSFs: 126 (196 determinants, 1568 intermediate states)
State symmetry 2
State symmetry 2: Projection for operator LZ squared value = 1
Number of electrons: 11 Spin symmetry=Doublet Space symmetry=3
Number of states: 1
Number of CSFs: 126 (196 determinants, 1568 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Present basis size: 5 2 2 0 5 2 2
Previous basis size: 3 1 1 0 3 1 1
Previous occupation: 3 1 1 0 3 1 1
Previous closed-shells: 1 0 0 0 1 0 0
Present occupation: 3 1 1 0 3 1 1
Present closed-shells: 1 0 0 0 1 0 0
Wavefunction symmetry: 2 Doublet
Orbital overlap <old|new>: < 1.1| 1.1> = 0.999844 < 1.5| 1.5> = 0.999844 < 2.1| 2.1> = 0.998325 < 3.1| 3.1> = 0.994535
< 1.2| 1.2> = 0.994535 < 1.3| 1.3> = 0.994535 < 2.5| 2.5> = 0.998325 < 3.5| 3.5> = 0.994535
< 1.6| 1.6> = 0.994535 < 1.7| 1.7> = 0.994535
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-02 (gradient) 0.50E-09 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 20 ( 4 Core/Active 4 Core/Virtual 0 Active/Active 12 Active/Virtual)
Total number of variables: 412
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
*** WARNING *** <S**2> = 0.750000002
ANNIHILATE S = 1.5 COMPONENT
*** WARNING *** <S**2> = 0.750000005
ANNIHILATE S = 2.5 COMPONENT
FINAL VALUES OF <S**2> 0.750000000
*** WARNING *** <S**2> = 0.750000024
ANNIHILATE S = 1.5 COMPONENT
*** WARNING *** <S**2> = 0.750000065
ANNIHILATE S = 2.5 COMPONENT
FINAL VALUES OF <S**2> 0.750000000
1 24 124 0 -149.00676906 -149.06509542 -0.05832636 0.71271557 0.00121539 0.00095931 0.15D+00 0.12
2 47 50 0 -149.06603224 -149.06607771 -0.00004548 0.01031616 0.00000386 0.00011568 0.46D-02 0.16
3 33 34 0 -149.06607774 -149.06607774 -0.00000000 0.00001243 0.00000001 0.00000239 0.73D-04 0.21
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.14D-06
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -149.066077739076
Nuclear energy 0.64000000
Kinetic energy 148.80789431
One electron energy -202.76972672
Two electron energy 53.06364898
Virial ratio 2.00173501
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -149.066077739076
Nuclear energy 0.64000000
Kinetic energy 148.80789431
One electron energy -202.76972672
Two electron energy 53.06364898
Virial ratio 2.00173501
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2141.2 (density set 1)
!MCSCF expec <1.2|EREL|1.2> -0.103309035223
!MCSCF expec <1.3|EREL|1.3> -0.103309035224
!MCSCF expec <1.2|DARWIN|1.2> 0.391868067484
!MCSCF expec <1.3|DARWIN|1.3> 0.391868067484
!MCSCF expec <1.2|MASSV|1.2> -0.495177102707
!MCSCF expec <1.3|MASSV|1.3> -0.495177102708
NATURAL ORBITALS (state averaged)
=================================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2pz 1 2pz
1.1 2.00000 -21.016506 1.001478 0.005285 -0.016727 -0.000001 -0.000001
2.1 2.00000 -1.538587 -0.211101 0.589647 0.500527 0.000033 0.000034
3.1 1.00000 -0.548073 0.000015 -0.000065 0.000003 0.756123 0.377147
4.1 -0.00000 0.861202 0.000049 -0.000664 0.000656 -0.874256 1.092614
5.1 -0.00000 0.947748 0.102858 -1.455874 1.465906 0.000379 -0.000502
1 2px 1 2px
1.2 1.15931 -0.627406 0.732597 0.406082
2.2 -0.00000 0.867176 -0.894062 1.082194
1 2py 1 2py
1.3 1.15931 -0.627406 0.732597 0.406082
2.3 -0.00000 0.867176 -0.894062 1.082194
1 1s 1 1s 1 1s 1 2pz 1 2pz
1.5 2.00000 -21.016500 1.001479 0.005281 -0.016730 -0.000001 -0.000001
2.5 2.00000 -1.538594 -0.211094 0.589647 0.500527 0.000033 0.000034
3.5 1.00000 -0.548073 0.000015 -0.000065 0.000003 0.756123 0.377147
4.5 -0.00000 0.861202 0.000049 -0.000664 0.000656 -0.874256 1.092614
5.5 -0.00000 0.947748 0.102858 -1.455874 1.465906 0.000379 -0.000502
1 2px 1 2px
1.6 1.34070 -0.629579 0.724055 0.416362
2.6 -0.00000 0.868443 -0.900994 1.078280
1 2py 1 2py
1.7 1.34070 -0.629579 0.724055 0.416362
2.7 -0.00000 0.868443 -0.900994 1.078280
Total charge: 1.000000000000
Natural orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 7.58 500 610 700 900 950 970 1001 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 6 0.34 700 1000 520 2140 1001 2141
GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL MCSCF INT MCSCF INT
CPU TIMES * 0.85 0.23 0.02 0.12 0.03
REAL TIME * 1.02 SEC
DISK USED * 13.87 MB
**********************************************************************************************************************************
1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984
*** Initialisation ***
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL
Frozen orbitals: 2 ( 1 0 0 0 1 0 0 0)
Active orbitals: 16 ( 4 2 2 0 4 2 2 0)
Active electrons: 11
Spin quantum number: 0.5
Orbital pairs: 32 16 16 8 24 16 16 8
Strings: 944 1008 1008 1016 1000 1008 1008 1016
516 546 546 576 516 546 546 576
Determinants: 4375008 4372368 4372368 4369728 4375008 4372368 4372368 4369728
Load integrals 1.1 sec
Transform integrals 1.1 sec
Storage for integrals: 3280
Remaining memory: 499995784
Core energy: -117.82021401
Run Hamiltonian processor DAVIDSON
Symmetry: 2
Trial vector: 0.00
Result vector: 0.00
Maximum iterations: 90
Convergence threshold: 0.0000100
RHS vector: 0.00
Hamiltonian shift: 0.0000000
Output threshold: 0.0500000
Options: 0
Number of roots: 1
Hamiltonian diagonaliser entered at time 1.09
Initial configuration generated:
2841857 1.0000000 -148.7666251
It Tr CPU Convergence Energy Pop dE(next)
1 1 5.5 1.00000000 -148.76662508
0.00 -0.20142677 -0.20142673
2 1 8.8 0.28920310 -148.92680490
0.00 -0.06089453 -0.06085774
3 1 12.2 0.06457901 -148.94050417
0.00 -0.02554979 -0.02551080
4 1 15.7 0.06841448 -148.95168086
0.01 -0.01371921 -0.01365907
5 1 19.2 0.05931640 -148.95717720
0.02 -0.00370189 -0.00367481
6 1 23.0 0.06716380 -148.96100662
0.01 -0.00505173 -0.00499344
7 1 26.7 0.07897016 -148.96634343
0.02 -0.00630381 -0.00622174
8 1 30.6 0.10335030 -148.97533161
0.02 -0.01001495 -0.00989341
9 1 34.5 0.05509516 -148.98016886
0.03 -0.00343698 -0.00338590
10 1 38.8 0.03531415 -148.98254455
0.04 -0.00096568 -0.00094615
11 1 43.0 0.02055238 -148.98323756
0.02 -0.00080353 -0.00078392
12 1 47.1 0.01319352 -148.98365292
0.03 -0.00058690 -0.00057170
13 1 51.3 0.01929560 -148.98421419
0.03 -0.00080892 -0.00079005
14 1 55.6 0.02023198 -148.98499451
0.05 -0.00048575 -0.00047311
15 1 60.2 0.01288664 -148.98546138
0.06 -0.00018223 -0.00017651
16 1 65.0 0.00570344 -148.98558745
0.05 -0.00006935 -0.00006649
17 1 70.0 0.00641564 -148.98564428
0.04 -0.00005106 -0.00004895
18 1 74.9 0.00578983 -148.98569021
0.05 -0.00005543 -0.00005304
19 1 79.8 0.00532350 -148.98575311
0.07 -0.00006757 -0.00006511
20 1 85.0 0.00325370 -148.98580145
0.08 -0.00003949 -0.00003797
21 1 90.4 0.00293902 -148.98583088
0.06 -0.00002262 -0.00002155
22 1 95.6 0.00309529 -148.98585009
0.05 -0.00002216 -0.00002107
23 1 100.6 0.00934947 -148.98589674
0.06 -0.00013156 -0.00012716
24 1 105.9 0.18779262 -149.01713176
0.08 -0.06229898 -0.06089126
25 1 111.6 0.07876286 -149.05332481
0.07 -0.01592462 -0.01554368
26 1 117.3 0.04142281 -149.06253299
0.07 -0.00341228 -0.00331947
27 1 122.8 0.01997974 -149.06454372
0.06 -0.00136162 -0.00131753
28 1 128.3 0.01429352 -149.06536820
0.06 -0.00070391 -0.00067857
29 1 133.8 0.01667635 -149.06597477
0.06 -0.00057433 -0.00055489
30 1 139.4 0.01943463 -149.06660837
0.07 -0.00064658 -0.00062447
31 1 145.2 0.01212161 -149.06713334
0.09 -0.00041335 -0.00039968
32 1 151.3 0.00894645 -149.06745088
0.08 -0.00022313 -0.00021480
33 1 157.3 0.00693744 -149.06761507
0.07 -0.00011317 -0.00010845
34 1 163.3 0.00646436 -149.06771419
0.06 -0.00010857 -0.00010392
35 1 169.1 0.00739403 -149.06782196
0.08 -0.00012348 -0.00011847
36 1 175.2 0.00729493 -149.06794570
0.09 -0.00011672 -0.00011234
37 1 181.5 0.00436059 -149.06803161
0.08 -0.00007376 -0.00007064
38 1 187.8 0.00273583 -149.06807643
0.10 -0.00002215 -0.00002110
39 1 194.4 0.00201035 -149.06809285
0.09 -0.00000848 -0.00000799
40 1 201.0 0.00135315 -149.06809875
0.08 -0.00000467 -0.00000437
41 1 207.4 0.00168650 -149.06810347
0.08 -0.00000443 -0.00000416
42 1 213.7 0.00220462 -149.06810952
0.10 -0.00000772 -0.00000727
43 1 220.4 0.00283501 -149.06812133
0.10 -0.00002031 -0.00001924
44 1 227.2 0.01569829 -149.06822326
0.07 -0.00065329 -0.00062303
45 1 233.5 0.15390731 -149.10354714
0.07 -0.05480024 -0.05227691
46 1 240.0 0.15535612 -149.15747853
0.10 -0.04986011 -0.04776101
47 1 246.9 0.08261332 -149.19108361
0.11 -0.02074825 -0.01991916
48 1 254.1 0.03966539 -149.20255582
0.11 -0.00592552 -0.00569765
49 1 261.2 0.02009157 -149.20580362
0.11 -0.00146979 -0.00140991
50 1 268.4 0.01169597 -149.20669087
0.11 -0.00038586 -0.00036873
51 1 275.5 0.00706450 -149.20693637
0.10 -0.00013238 -0.00012560
52 1 282.6 0.00533483 -149.20703050
0.09 -0.00007025 -0.00006618
53 1 289.5 0.00436481 -149.20708339
0.10 -0.00004369 -0.00004122
54 1 296.7 0.00311963 -149.20711525
0.10 -0.00002952 -0.00002777
55 1 303.9 0.00211586 -149.20713440
0.13 -0.00001238 -0.00001166
56 1 311.5 0.00138472 -149.20714328
0.12 -0.00000516 -0.00000482
57 1 319.1 0.00082415 -149.20714661
0.12 -0.00000222 -0.00000206
58 1 326.9 0.00057880 -149.20714801
0.10 -0.00000120 -0.00000111
59 1 334.4 0.00050949 -149.20714885
0.11 -0.00000067 -0.00000062
60 1 342.1 0.00043921 -149.20714940
0.11 -0.00000044 -0.00000040
61 1 349.8 0.00026590 -149.20714969
0.14 -0.00000023 -0.00000021
62 1 358.1 0.00018086 -149.20714984
0.15 -0.00000011 -0.00000010
63 1 366.4 0.00011416 -149.20714991
0.15 -0.00000004 -0.00000004
64 1 374.9 0.00008633 -149.20714994
0.13 -0.00000002 -0.00000002
65 1 383.1 0.00006807 -149.20714995
0.11 -0.00000001 -0.00000001
66 1 391.2 0.00005559 -149.20714996
0.12 -0.00000001 -0.00000001
67 1 399.4 0.00004707 -149.20714997
0.16 -0.00000001 -0.00000001
68 1 408.1 0.00003472 -149.20714997
0.15 -0.00000000 -0.00000000
69 1 416.8 0.00002649 -149.20714998
0.14 -0.00000000 -0.00000000
70 1 425.3 0.00002221 -149.20714998
0.13 -0.00000000 -0.00000000
71 1 433.9 0.00001837 -149.20714998
0.13 -0.00000000 -0.00000000
72 1 442.4 0.00001378 -149.20714998
0.15 -0.00000000 -0.00000000
73 1 451.3 0.00000931 -149.20714998
RESULTS FOR STATE 1.2
=====================
Correlation energy -0.440524901040
!FCI STATE 1.2 Energy -149.207149980258
CI Vector (threshold= 0.500E-01)
-0.183340306743 1 2 3 9 11 12 15 17 1 2 3 4 7 11 15
-0.183328490380 1 2 3 4 11 12 15 17 1 2 3 7 9 11 15
-0.154683231778 1 2 3 4 7 9 11 15 1 2 3 4 7 11 17
0.149208986991 1 2 3 4 7 9 11 15 1 2 3 4 9 11 15
-0.154630007758 1 2 3 4 7 9 11 15 1 2 3 7 9 11 12
-0.338069277678 1 2 3 4 7 9 11 15 1 2 3 11 12 15 17
-0.154554456655 1 2 3 7 11 12 15 17 1 2 3 4 7 11 17
0.337917604867 1 2 3 7 11 12 15 17 1 2 3 4 9 11 15
-0.154529786126 1 2 3 7 11 12 15 17 1 2 3 7 9 11 12
-0.149139451947 1 2 3 7 11 12 15 17 1 2 3 11 12 15 17
0.183342250193 1 2 3 4 9 11 15 17 1 2 3 7 11 12 15
0.188812623514 1 2 3 4 7 11 12 15 1 2 3 9 11 15 17
-0.188833142542 1 2 3 7 9 11 15 17 1 2 3 4 11 12 15
-0.183334288028 1 2 3 4 9 11 12 15 1 2 3 7 11 15 17
-0.154534183010 1 2 3 4 7 11 15 17 1 2 3 4 7 9 11
-0.149137290249 1 2 3 4 7 11 15 17 1 2 3 4 11 15 17
0.154555950298 1 2 3 4 7 11 15 17 1 2 3 7 11 12 17
-0.337913822218 1 2 3 4 7 11 15 17 1 2 3 9 11 12 15
0.154627537182 1 2 3 7 9 11 12 15 1 2 3 4 7 9 11
0.338072625710 1 2 3 7 9 11 12 15 1 2 3 4 11 15 17
-0.154680007374 1 2 3 7 9 11 12 15 1 2 3 7 11 12 17
0.149211470451 1 2 3 7 9 11 12 15 1 2 3 9 11 12 15
/EOF
!FCI STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!FCI expec <0.2|EREL|0.2> -0.103256661228
!FCI expec <0.2|DARWIN|0.2> 0.391700604257
!FCI expec <0.2|MASSV|0.2> -0.494957265485
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 7.58 500 610 700 900 950 970 1001 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 6 0.34 700 1000 520 2140 1001 2141
GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL FCI MCSCF INT MCSCF INT
CPU TIMES * 379.46 378.58 0.23 0.02 0.12 0.03
REAL TIME * 454.38 SEC
DISK USED * 5.15 GB
**********************************************************************************************************************************
FCI MCSCF MCSCF
-149.20714998 -149.06607774 -147.24773391
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
Primary working directories : /scratch/vol0/lorenzo/
Secondary working directories : /scratch/vol0/lorenzo/
Wavefunction directory : /scratch/vol0/lorenzo/
Main file repository : /scratch/vol0/lorenzo/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : -L/usr/lib64/atlas -lf77blas -lcblas -latlas
id : uclcc
Nodes nprocs
secondprize.theory.phys.ucl.ac.uk 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,Calculation for oxygen atom
MEMORY, 500.00, M
GEXPEC, DM, REL, DARW, MASSV, LOP
GPRINT, DISTANCE, ANGLES, VARIABLE
geometry = {O}
basis={default, 6-31G}
! oxygen 3P^e ground state
{MCSCF
OCC, 2,1,1,0,1,0,0,0; CLOSED,1,0,0,0,0,0,0,0; FROZEN,0,0,0,0,0,0,0,0;
WF, ELEC=8, SYM=4, SPIN=2;
WF, ELEC=8, SYM=6, SPIN=2;
WF, ELEC=8, SYM=7, SPIN=2;
}
{FCI; CORE,1}
Variables initialized (766), CPU time= 0.01 sec
Commands initialized (545), CPU time= 0.03 sec, 513 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 26 Apr 2013 18:03:55
**********************************************************************************************************************************
LABEL * Calculation for oxygen atom
Linux-2.6.32-573.12.1.el6.x86_64/secondprize.theory.phys.ucl.ac.uk(x86_64) 64 bit serialDATE: 12-Feb-16 TIME: 16:11:19
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 500000000 words, buffer space 230000 words
SETTING BASIS = 6-31G
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Atom
Symmetry elements: X,Y,Z
Rotational constants: 0.0000000 0.0000000 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.000000000 0.000000000 0.000000000
NUCLEAR CHARGE: 8
NUMBER OF PRIMITIVE AOS: 22
NUMBER OF SYMMETRY AOS: 22
NUMBER OF CONTRACTIONS: 9 ( 3Ag + 2B3u + 2B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
NUMBER OF CORE ORBITALS: 1 ( 1Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUCLEAR REPULSION ENERGY 0.00000000
Eigenvalues of metric
1 0.233E+00 0.909E+00 0.186E+01
2 0.498E+00 0.150E+01
3 0.498E+00 0.150E+01
5 0.498E+00 0.150E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 282. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 282 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 633. AND WROTE 282. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC
SORT2 READ 282. AND WROTE 282. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
FILE SIZES: FILE 1: 7.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR REL FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR DARW FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR MASSV FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR LOP FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.36 0.02
REAL TIME * 0.39 SEC
DISK USED * 12.23 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 )
Number of active orbitals: 4 ( 1 1 1 0 1 0 0 0 )
Number of external orbitals: 4 ( 1 1 1 0 1 0 0 0 )
State symmetry 1
Number of electrons: 6 Spin symmetry=Triplet Space symmetry=4
Number of states: 1
Number of CSFs: 1 (1 determinants, 6 intermediate states)
State symmetry 2
Number of electrons: 6 Spin symmetry=Triplet Space symmetry=6
Number of states: 1
Number of CSFs: 1 (1 determinants, 6 intermediate states)
State symmetry 3
Number of electrons: 6 Spin symmetry=Triplet Space symmetry=7
Number of states: 1
Number of CSFs: 1 (1 determinants, 6 intermediate states)
Orbital guess generated from atomic densities. Full valence occupancy: 2 1 1 0 1 0 0 0
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333
Weight factors for state symmetry 3: 0.33333
Number of orbital rotations: 6 ( 1 Core/Active 1 Core/Virtual 0 Active/Active 4 Active/Virtual)
Total number of variables: 9
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 28 12 0 -74.76161751 -74.77718716 -0.01556965 0.21167577 0.00006822 0.00000000 0.78D-01 0.02
2 15 12 0 -74.77687333 -74.77688628 -0.00001295 0.00611555 0.00000007 0.00000000 0.22D-02 0.02
3 16 12 0 -74.77688629 -74.77688629 -0.00000000 0.00000503 0.00000000 0.00000000 0.18D-05 0.02
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.29D-11
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -74.776886287642
Nuclear energy 0.00000000
Kinetic energy 74.68143155
One electron energy -103.21634131
Two electron energy 28.43945503
Virial ratio 2.00127816
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.6
=====================
!MCSCF STATE 1.6 Energy -74.776886287642
Nuclear energy 0.00000000
Kinetic energy 74.68143155
One electron energy -103.21634131
Two electron energy 28.43945503
Virial ratio 2.00127816
!MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.7
=====================
!MCSCF STATE 1.7 Energy -74.776886287642
Nuclear energy 0.00000000
Kinetic energy 74.68143155
One electron energy -103.21634131
Two electron energy 28.43945503
Virial ratio 2.00127816
!MCSCF STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF expec <1.4|EREL|1.4> -0.051571773667
!MCSCF expec <1.6|EREL|1.6> -0.051571773667
!MCSCF expec <1.7|EREL|1.7> -0.051571773667
!MCSCF expec <1.4|DARWIN|1.4> 0.195616531189
!MCSCF expec <1.6|DARWIN|1.6> 0.195616531189
!MCSCF expec <1.7|DARWIN|1.7> 0.195616531189
!MCSCF expec <1.4|MASSV|1.4> -0.247188304856
!MCSCF expec <1.6|MASSV|1.6> -0.247188304856
!MCSCF expec <1.7|MASSV|1.7> -0.247188304856
!MCSCF trans <1.6|LX|1.4> 1.000000000000i
!MCSCF trans <1.7|LY|1.4> 1.000000000000i
!MCSCF trans <1.7|LZ|1.6> 1.000000000000i
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.28 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MCSCF INT
CPU TIMES * 0.39 0.03 0.02
REAL TIME * 0.46 SEC
DISK USED * 16.16 MB
**********************************************************************************************************************************
1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984
*** Initialisation ***
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0)
Active orbitals: 8 ( 2 2 2 0 2 0 0 0)
Active electrons: 6
Spin quantum number: 1.0
Orbital pairs: 12 4 4 4 4 4 4 0
Strings: 6 8 8 8 8 8 8 16
4 4 4 4 4 4 4 0
Determinants: 216 248 248 248 248 248 248 256
Load integrals 0.5 sec
Transform integrals 0.5 sec
Storage for integrals: 376
Remaining memory: 499999315
Core energy: -59.10142249
Run Hamiltonian processor DAVIDSON
Symmetry: 4
Trial vector: 0.00
Result vector: 0.00
Maximum iterations: 90
Convergence threshold: 0.0000100
RHS vector: 0.00
Hamiltonian shift: 0.0000000
Output threshold: 0.0500000
Options: 0
Number of roots: 1
Hamiltonian diagonaliser entered at time 0.52
Initial configuration generated:
121 1.0000000 -74.7768863
It Tr CPU Convergence Energy Pop dE(next)
1 1 0.5 1.00000000 -74.77688629
0.12 -0.07174031 -0.07016981
2 1 0.5 0.13317899 -74.83456219
0.24 -0.00397684 -0.00378380
3 1 0.5 0.03924984 -74.83813056
0.29 -0.00042187 -0.00035205
4 1 0.5 0.01106491 -74.83846888
0.30 -0.00008532 -0.00007283
5 1 0.5 0.00457523 -74.83854255
0.31 -0.00001346 -0.00001137
6 1 0.5 0.00168591 -74.83855403
0.29 -0.00000210 -0.00000180
7 1 0.5 0.00065242 -74.83855579
0.28 -0.00000035 -0.00000030
8 1 0.5 0.00028844 -74.83855610
0.27 -0.00000005 -0.00000004
9 1 0.5 0.00010581 -74.83855614
0.30 -0.00000001 -0.00000001
10 1 0.5 0.00003670 -74.83855614
0.29 -0.00000000 -0.00000000
11 1 0.5 0.00001765 -74.83855615
0.28 -0.00000000 -0.00000000
12 1 0.5 0.00000586 -74.83855615
RESULTS FOR STATE 1.4
=====================
Correlation energy -0.061669857614
!FCI STATE 1.4 Energy -74.838556145256
CI Vector (threshold= 0.500E-01)
0.989130691513 1 2 4 6 8 1 2 8
-0.055106366543 1 2 4 6 9 1 2 9
/EOF
!FCI STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!FCI expec <0.4|EREL|0.4> -0.051537107560
!FCI expec <0.4|DARWIN|0.4> 0.195540805254
!FCI expec <0.4|MASSV|0.4> -0.247077912814
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.28 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL FCI MCSCF INT
CPU TIMES * 0.44 0.01 0.03 0.02
REAL TIME * 0.51 SEC
DISK USED * 16.16 MB
**********************************************************************************************************************************
FCI MCSCF
-74.83855615 -74.77688629
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
Primary working directories : /scratch/vol0/lorenzo/
Secondary working directories : /scratch/vol0/lorenzo/
Wavefunction directory : /scratch/vol0/lorenzo/
Main file repository : /scratch/vol0/lorenzo/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : -L/usr/lib64/atlas -lf77blas -lcblas -latlas
id : uclcc
Nodes nprocs
secondprize.theory.phys.ucl.ac.uk 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,Calculation for oxygen+
MEMORY, 500.00, M
GEXPEC, DM, REL, DARW, MASSV, LOP
GPRINT, DISTANCE, ANGLES, VARIABLE
geometry = {O}
basis={default, 6-31G}
! oxygen+ 4S^o ground state
{MCSCF
OCC, 2,1,1,0,1,0,0,0; CLOSED,1,0,0,0,0,0,0,0; FROZEN,0,0,0,0,0,0,0,0;
WF, ELEC=7, SYM=8, SPIN=3;
}
{FCI; CORE,1}
Variables initialized (766), CPU time= 0.01 sec
Commands initialized (545), CPU time= 0.03 sec, 513 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 26 Apr 2013 18:03:55
**********************************************************************************************************************************
LABEL * Calculation for oxygen+
Linux-2.6.32-573.12.1.el6.x86_64/secondprize.theory.phys.ucl.ac.uk(x86_64) 64 bit serialDATE: 12-Feb-16 TIME: 16:10:57
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 500000000 words, buffer space 230000 words
SETTING BASIS = 6-31G
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Atom
Symmetry elements: X,Y,Z
Rotational constants: 0.0000000 0.0000000 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.000000000 0.000000000 0.000000000
NUCLEAR CHARGE: 8
NUMBER OF PRIMITIVE AOS: 22
NUMBER OF SYMMETRY AOS: 22
NUMBER OF CONTRACTIONS: 9 ( 3Ag + 2B3u + 2B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
NUMBER OF CORE ORBITALS: 1 ( 1Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUCLEAR REPULSION ENERGY 0.00000000
Eigenvalues of metric
1 0.233E+00 0.909E+00 0.186E+01
2 0.498E+00 0.150E+01
3 0.498E+00 0.150E+01
5 0.498E+00 0.150E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
0.262 MB (compressed) written to integral file (100.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 282. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 282 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 633. AND WROTE 282. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC
SORT2 READ 282. AND WROTE 282. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
FILE SIZES: FILE 1: 7.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR REL FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR DARW FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR MASSV FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR LOP FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.37 0.03
REAL TIME * 0.39 SEC
DISK USED * 12.23 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 )
Number of active orbitals: 4 ( 1 1 1 0 1 0 0 0 )
Number of external orbitals: 4 ( 1 1 1 0 1 0 0 0 )
State symmetry 1
Number of electrons: 5 Spin symmetry=Quartet Space symmetry=8
Number of states: 1
Number of CSFs: 1 (1 determinants, 4 intermediate states)
Orbital guess generated from atomic densities. Full valence occupancy: 2 1 1 0 1 0 0 0
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations: 6 ( 1 Core/Active 1 Core/Virtual 0 Active/Active 4 Active/Virtual)
Total number of variables: 7
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 19 7 0 -74.18238938 -74.34361320 -0.16122381 0.62613303 0.00242811 0.00000000 0.29D+00 0.01
2 15 4 0 -74.33590315 -74.33650146 -0.00059831 0.03928559 0.00001062 0.00000000 0.17D-01 0.01
3 12 4 0 -74.33650303 -74.33650304 -0.00000001 0.00015538 0.00000000 0.00000000 0.67D-04 0.01
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.24D-08
First order charge density matrix for state 1.8 saved on record 2140.2 (density set 1)
Results for state 1.8
=====================
!MCSCF STATE 1.8 Energy -74.336503036655
Nuclear energy 0.00000000
Kinetic energy 74.20094094
One electron energy -98.35294637
Two electron energy 24.01644333
Virial ratio 2.00182696
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!MCSCF expec <1.8|EREL|1.8> -0.051758097817
!MCSCF expec <1.8|DARWIN|1.8> 0.196225181096
!MCSCF expec <1.8|MASSV|1.8> -0.247983278913
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.28 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MCSCF INT
CPU TIMES * 0.38 0.01 0.03
REAL TIME * 0.41 SEC
DISK USED * 12.23 MB
**********************************************************************************************************************************
1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984
*** Initialisation ***
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.8)
Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0)
Active orbitals: 8 ( 2 2 2 0 2 0 0 0)
Active electrons: 5
Spin quantum number: 1.5
Orbital pairs: 12 4 4 4 4 4 4 0
Strings: 6 8 8 8 8 8 8 16
2 2 2 0 2 0 0 0
Determinants: 60 60 60 80 60 80 80 80
Load integrals 0.5 sec
Transform integrals 0.5 sec
Storage for integrals: 376
Remaining memory: 499999315
Core energy: -59.10180215
Run Hamiltonian processor DAVIDSON
Symmetry: 8
Trial vector: 0.00
Result vector: 0.00
Maximum iterations: 90
Convergence threshold: 0.0000100
RHS vector: 0.00
Hamiltonian shift: 0.0000000
Output threshold: 0.0500000
Options: 0
Number of roots: 1
Hamiltonian diagonaliser entered at time 0.48
Initial configuration generated:
1 1.0000000 -74.3365030
It Tr CPU Convergence Energy Pop dE(next)
1 1 0.5 1.00000000 -74.33650304
0.23 -0.03374640 -0.03180015
2 1 0.5 0.09806352 -74.36573695
0.13 -0.00286779 -0.00229354
3 1 0.5 0.02720364 -74.36811902
0.29 -0.00049306 -0.00044825
4 1 0.5 0.00926026 -74.36850358
0.34 -0.00005414 -0.00004714
5 1 0.5 0.00369468 -74.36854871
0.24 -0.00000938 -0.00000717
6 1 0.5 0.00134433 -74.36855544
0.28 -0.00000203 -0.00000168
7 1 0.5 0.00062928 -74.36855722
0.30 -0.00000029 -0.00000025
8 1 0.5 0.00027262 -74.36855747
0.29 -0.00000003 -0.00000003
9 1 0.5 0.00009409 -74.36855750
0.24 -0.00000000 -0.00000000
10 1 0.5 0.00002411 -74.36855751
0.34 -0.00000000 -0.00000000
11 1 0.5 0.00000976 -74.36855751
RESULTS FOR STATE 1.8
=====================
Correlation energy -0.032054468734
!FCI STATE 1.8 Energy -74.368557505389
CI Vector (threshold= 0.500E-01)
0.994478805552 1 2 4 6 8 1 2
/EOF
!FCI STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!FCI expec <1.8|EREL|1.8> -0.051707059385
!FCI expec <1.8|DARWIN|1.8> 0.196118424995
!FCI expec <1.8|MASSV|1.8> -0.247825484380
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.50 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.28 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL FCI MCSCF INT
CPU TIMES * 0.43 0.01 0.01 0.03
REAL TIME * 0.46 SEC
DISK USED * 12.23 MB
**********************************************************************************************************************************
FCI MCSCF
-74.36855751 -74.33650304
**********************************************************************************************************************************
Variable memory released
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