[molpro-user] FCI converges to wrong excited state?
Lorenzo Lodi
l.lodi at ucl.ac.uk
Tue Jan 20 13:58:08 GMT 2015
Scandium hydride ScH has a ground 1Sigma+ term and (among other terms)
a low-lying 1Delta term.
Consider the attached MCSCF, MRCI and FCI calculations of the 1Sigma+
and the two degenerate components of the 1Delta terms (takes ~2 minutes
to run).
MCSCF gives the values (which are correct, as far as I can tell):
-760.334208045295 (1Sigma+, symmetry=1)
-760.319940164809 (1Delta, symmetry=1)
-760.319940164815 (1Delta, symmetry=4)
MRCI also gives correct, reasonable values:
-760.353785720431 (1Sigma+; symmetry=1)
-760.337101857865 (1Delta; symmetry=1, state=2)
-760.337101848033 (1Delta; symmetry=4)
However FCI gives:
-760.337267414097 (1Delta; symmetry=1)
-760.269557607316 (????; symmetry=1)
-760.337267433348 (1Delta; symmetry=4)
In other words in the two-state FCI run the 1Sigma+ state has
disappeared. Any idea as to what is going on?
Thanks.
Lorenzo
-------------- next part --------------
Primary working directories : /scratch/lorenzo/
Secondary working directories : /scratch/lorenzo/
Wavefunction directory : /scratch/lorenzo/
Main file repository : /scratch/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 of ScH === Input for MOLPRO 2012
MEMORY, 500.00, M
GEXPEC, DM, REL, DARW, MASSV, LOP
basis={default, cc-pVDZ}
r = 3.50000000
geometry = {Sc; H, Sc, r}
{CASSCF;
ACCURACY, ENERGY=5.e-10; MAXITER, 39;
OCC,10,4,4,1; CLOSED, 5,2,2,0; FROZEN, 0,0,0,0;
WF,elec=22,sym=1,spin=0; LQUANT,0 ! 1 Sigma +
WF,elec=22,sym=1,spin=0; LQUANT,2 ! 1 Delta_xx-yy
WF,elec=22,sym=4,spin=0; LQUANT,2 ! 1 Delta_xy
}
{MRCI; OCC,10,4,4,1; CLOSED, 5,2,2,0; CORE, 5,2,2,0; WF,elec=22,sym=1,spin=0; state,1}
{MRCI; OCC,10,4,4,1; CLOSED, 5,2,2,0; CORE, 5,2,2,0; WF,elec=22,sym=1,spin=0; state,1,2}
{MRCI; OCC,10,4,4,1; CLOSED, 5,2,2,0; CORE, 5,2,2,0; WF,elec=22,sym=4,spin=0; state,1}
{FCI; WF,elec=22,sym=1,spin=0; state,2}
{FCI; WF,elec=22,sym=4,spin=0; state,1}
Variables initialized (766), CPU time= 0.02 sec
Commands initialized (545), CPU time= 0.03 sec, 513 directives.
Default parameters read. Elapsed time= 0.28 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 of ScH ==- Input for MOLPRO 2012
Linux-2.6.32-504.3.3.el6.x86_64/secondprize.theory.phys.ucl.ac.uk(x86_64) 64 bit serial DATE: 20-Jan-15 TIME: 13:54:38
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 500000000 words, buffer space 230000 words
SETTING BASIS = CC-PVDZ
SETTING R = 3.50000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry SC S cc-pVDZ selected for orbital group 1
Library entry SC P cc-pVDZ selected for orbital group 1
Library entry SC D cc-pVDZ selected for orbital group 1
Library entry SC F cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
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
Rotational constants: 149.4423753 149.4423753 0.0000000 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 SC 21.00 0.000000000 0.000000000 -0.076751420
2 H 1.00 0.000000000 0.000000000 3.423248580
Bond lengths in Bohr (Angstrom)
1-2 3.500000000
( 1.852120231)
NUCLEAR CHARGE: 22
NUMBER OF PRIMITIVE AOS: 143
NUMBER OF SYMMETRY AOS: 129
NUMBER OF CONTRACTIONS: 48 ( 22A1 + 11B1 + 11B2 + 4A2 )
NUMBER OF CORE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 7 ( 4A1 + 1B1 + 1B2 + 1A2 )
NUCLEAR REPULSION ENERGY 6.00000000
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 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1
Eigenvalues of metric
1 0.104E-03 0.923E-02 0.311E-01 0.728E-01 0.199E+00 0.230E+00 0.361E+00 0.801E+00
2 0.110E-03 0.190E+00 0.272E+00 0.664E+00 0.100E+01 0.100E+01 0.101E+01 0.102E+01
3 0.110E-03 0.190E+00 0.272E+00 0.664E+00 0.100E+01 0.100E+01 0.101E+01 0.102E+01
4 0.199E+00 0.100E+01 0.102E+01 0.178E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
1.049 MB (compressed) written to integral file ( 52.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 193358. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 193358 RECORD LENGTH: 524288
Memory used in sort: 0.75 MW
SORT1 READ 212721. AND WROTE 112075. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
SORT2 READ 112075. AND WROTE 193358. INTEGRALS IN 4 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.04 SEC
FILE SIZES: FILE 1: 8.6 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.9 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 8.15 500 610 700 900 950 970 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 * 1.18 0.58
REAL TIME * 1.47 SEC
DISK USED * 13.16 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 9 ( 5 2 2 0 )
Number of active orbitals: 10 ( 5 2 2 1 )
Number of external orbitals: 29 ( 12 7 7 3 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 233 (513 determinants, 2025 intermediate states)
State symmetry 2
State symmetry 2: Projection for operator LZ squared value = 2
Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 233 (513 determinants, 2025 intermediate states)
State symmetry 3
State symmetry 3: Projection for operator LZ squared value = 2
Number of electrons: 4 Spin symmetry=Singlet Space symmetry=4
Number of states: 1
Number of CSFs: 192 (504 determinants, 2025 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Orbital guess generated from atomic densities. Full valence occupancy: 9 3 3 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.50E-09 (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: 212 ( 33 Core/Active 88 Core/Virtual 0 Active/Active 91 Active/Virtual)
Total number of variables: 1742
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 100 62 0 -760.21730091 -760.33545670 -0.11815579 0.20223668 0.00013988 0.03856480 0.18D+01 0.31
WARNING: exit with wrong ci vector!!
2 35 98 0 -760.32058290 -760.32465454 -0.00407165 0.06090370 0.00000841 0.00026147 0.28D+00 0.64
WARNING: exit with wrong ci vector!!
3 34 79 0 -760.32424451 -760.32469606 -0.00045155 0.00261966 0.00000266 0.00004625 0.25D-01 0.94
4 103 50 0 -760.32469612 -760.32469613 -0.00000000 0.00000648 0.00000000 0.00000547 0.39D-03 1.11
5 49 31 0 -760.32469612 -760.32469612 -0.00000000 0.00000024 0.00000000 0.00000117 0.82D-05 1.21
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.47D-07
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -760.334208045295
Nuclear energy 6.00000000
Kinetic energy 759.68892958
One electron energy -1050.86371739
Two electron energy 284.52950934
Virial ratio 2.00084940
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.46008763
Dipole moment /Debye 0.00000000 0.00000000 -1.16934951
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -760.319940164809
Nuclear energy 6.00000000
Kinetic energy 760.48366737
One electron energy -1053.03054415
Two electron energy 286.71060398
Virial ratio 1.99978471
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34309388
Dipole moment /Debye 0.00000000 0.00000000 -0.87200054
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -760.319940164815
Nuclear energy 6.00000000
Kinetic energy 760.48366738
One electron energy -1053.03054417
Two electron energy 286.71060401
Virial ratio 1.99978471
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.34309388
Dipole moment /Debye 0.00000000 0.00000000 -0.87200053
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF expec <1.1|DMZ|1.1> -0.460087626692 au = -1.169349510247 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.343093879323 au = -0.872000541810 Debye
!MCSCF expec <1.4|DMZ|1.4> -0.343093875965 au = -0.872000533276 Debye
!MCSCF expec <1.1|EREL|1.1> -3.519467197078
!MCSCF expec <1.1|EREL|1.1> -3.518342062544
!MCSCF expec <1.4|EREL|1.4> -3.518342062548
!MCSCF expec <1.1|DARWIN|1.1> 10.781593474935
!MCSCF expec <1.1|DARWIN|1.1> 10.779198355352
!MCSCF expec <1.4|DARWIN|1.4> 10.779198355359
!MCSCF expec <1.1|MASSV|1.1> -14.301060672013
!MCSCF expec <1.1|MASSV|1.1> -14.297540417895
!MCSCF expec <1.4|MASSV|1.4> -14.297540417907
!MCSCF trans <1.4|LZ|1.1> -2.000000000000i
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL CASSCF INT
CPU TIMES * 2.50 1.32 0.58
REAL TIME * 4.70 SEC
DISK USED * 24.32 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 22
Maximum number of shells: 3
Maximum number of spin couplings: 2
Reference space: 187 conf 233 CSFs
N elec internal: 615 conf 825 CSFs
N-1 el internal: 210 conf 330 CSFs
N-2 el internal: 55 conf 100 CSFs
Number of electrons in valence space: 4
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 4
Number of core orbitals: 9 ( 5 2 2 0 )
Number of active orbitals: 10 ( 5 2 2 1 )
Number of external orbitals: 29 ( 12 7 7 3 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 25
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -760.33420805
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-05
Number of N-2 electron functions: 99
Number of N-1 electron functions: 330
Number of internal configurations: 233
Number of singly external configurations: 2483
Number of doubly external configurations: 10897
Total number of contracted configurations: 13613
Total number of uncontracted configurations: 13698
Diagonal Coupling coefficients finished. Storage: 78206 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 15362 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -760.33420805 0.00000000 -0.01304420 0.74D-02 0.21D-02 0.08
2 1 1 1.01700833 -0.01747103 -760.35167908 -0.01747103 -0.00123594 0.65D-03 0.25D-03 0.21
3 1 1 1.02171455 -0.01911723 -760.35332528 -0.00164620 -0.00023918 0.13D-03 0.46D-04 0.34
4 1 1 1.02462502 -0.01945542 -760.35366347 -0.00033819 -0.00005866 0.26D-04 0.15D-04 0.47
5 1 1 1.02589665 -0.01953834 -760.35374639 -0.00008292 -0.00001830 0.60D-05 0.47D-05 0.61
6 1 1 1.02623316 -0.01956237 -760.35377041 -0.00002403 -0.00000652 0.18D-05 0.19D-05 0.74
7 1 1 1.02631148 -0.01957107 -760.35377912 -0.00000870 -0.00000248 0.78D-06 0.64D-06 0.87
8 1 1 1.02633789 -0.01957468 -760.35378272 -0.00000360 -0.00000107 0.29D-06 0.30D-06 1.00
9 1 1 1.02635587 -0.01957627 -760.35378431 -0.00000159 -0.00000050 0.13D-06 0.14D-06 1.13
10 1 1 1.02636974 -0.01957694 -760.35378498 -0.00000067 -0.00000025 0.69D-07 0.71D-07 1.26
11 1 1 1.02638435 -0.01957728 -760.35378532 -0.00000034 -0.00000013 0.30D-07 0.39D-07 1.40
12 1 1 1.02639841 -0.01957747 -760.35378552 -0.00000020 -0.00000008 0.21D-07 0.22D-07 1.53
13 1 1 1.02640566 -0.01957759 -760.35378563 -0.00000011 -0.00000004 0.94D-08 0.12D-07 1.66
14 1 1 1.02640878 -0.01957764 -760.35378569 -0.00000006 -0.00000002 0.62D-08 0.67D-08 1.79
15 1 1 1.02641017 -0.01957768 -760.35378572 -0.00000003 -0.00000001 0.28D-08 0.39D-08 1.91
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.6%
S 3.1% 3.7%
P 4.2% 19.9% 50.8%
Initialization: 3.1%
Other: 13.6%
Total CPU: 1.9 seconds
=====================================
Reference coefficients greater than 0.0500000
=============================================
2200000000 0.7936666
2/0\000000 0.4930435
2000000200 -0.1401597
2000020000 -0.1401597
/20\000000 -0.0854008
2002000000 -0.0774301
2000000002 -0.0759514
2020000000 -0.0759512
/\0/\00000 -0.0674887
0200200000 -0.0664103
020/\00000 -0.0540728
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
62 3.3 7.1 7.3 18.1 -1 3 1 -0.07448963
38 3.2 7.1 7.2 18.1 -1 2 1 -0.07448738
4 7.1 7.1 16.1 16.1 1 1 1 -0.06638208
4 7.1 7.1 3.4 3.4 1 1 1 -0.06635769
26 3.2 3.2 15.1 16.1 1 1 1 0.06531470
30 3.3 3.3 15.1 16.1 1 1 1 -0.06531400
62 3.3 7.1 7.3 13.1 -1 3 1 -0.06371161
38 3.2 7.1 7.2 13.1 -1 2 1 -0.06370841
4 7.1 7.1 13.1 15.1 1 1 1 -0.06282368
4 7.1 7.1 13.1 13.1 1 1 1 0.06228425
4 7.1 7.1 15.1 17.1 1 1 1 -0.05764238
12 9.1 7.1 13.1 15.1 1 1 1 0.05351084
62 3.3 7.1 7.3 17.1 -1 3 1 -0.05304725
38 3.2 7.1 7.2 17.1 -1 2 1 -0.05304618
12 9.1 7.1 13.1 13.1 1 1 1 -0.05186828
60 3.3 6.1 7.3 18.1 -1 3 1 -0.05090637
36 3.2 6.1 7.2 18.1 -1 2 1 -0.05090488
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.98180582 (fixed) 0.98705085 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.01071299 0.00000001 -0.00020219
Singles 0.02021331 -0.01146333 -0.01143148
Pairs 0.00647979 -0.00811432 -0.00794400
Total 1.03740610 -0.01957765 -0.01957768
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -760.33420805
Nuclear energy 6.00000000
Kinetic energy 759.80993077
One electron energy -1051.21779252
Two electron energy 284.86400680
Virial quotient -1.00071578
Correlation energy -0.01957768
!MRCI STATE 1.1 Energy -760.353785720431
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.66903943
Dipole moment /Debye 0.00000000 0.00000000 -1.70041723
Cluster corrected energies -760.35451804 (Davidson, fixed reference)
Cluster corrected energies -760.35430277 (Davidson, relaxed reference)
Cluster corrected energies -760.35415175 (Pople, fixed reference)
Cluster corrected energies -760.35404420 (Pople, relaxed reference)
!MRCI expec <1.1|EREL|1.1> -3.519610850692
!MRCI expec <1.1|DARWIN|1.1> 10.781873166290
!MRCI expec <1.1|MASSV|1.1> -14.301484016982
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MRCI CASSCF INT
CPU TIMES * 4.55 2.00 1.32 0.58
REAL TIME * 6.87 SEC
DISK USED * 24.32 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 22
Maximum number of shells: 3
Maximum number of spin couplings: 2
Reference space: 187 conf 233 CSFs
N elec internal: 615 conf 825 CSFs
N-1 el internal: 210 conf 330 CSFs
N-2 el internal: 55 conf 100 CSFs
Number of electrons in valence space: 4
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 4
Number of core orbitals: 9 ( 5 2 2 0 )
Number of active orbitals: 10 ( 5 2 2 1 )
Number of external orbitals: 29 ( 12 7 7 3 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 25
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -760.31994016
1 -760.33420805
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06
Number of N-2 electron functions: 84
Number of N-1 electron functions: 330
Number of internal configurations: 233
Number of singly external configurations: 2483
Number of doubly external configurations: 9130
Total number of contracted configurations: 11846
Total number of uncontracted configurations: 13698
Diagonal Coupling coefficients finished. Storage: 77119 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 14252 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.00000000 0.00000000 -760.31994016 0.00000000 -0.01199453 0.54D-02 0.28D-02 0.07
2 1 1 1.01343825 -0.01534204 -760.33528220 -0.01534204 -0.00090717 0.49D-03 0.21D-03 0.18
3 1 1 1.01704549 -0.01660225 -760.33654241 -0.00126021 -0.00024705 0.15D-03 0.44D-04 0.29
4 1 2 1.01161263 -0.01620776 -760.33614793 0.00039448 -0.00282756 0.16D-02 0.52D-03 0.40
5 1 2 1.01983785 -0.01688601 -760.33682617 -0.00067824 -0.00008442 0.41D-04 0.23D-04 0.52
6 1 2 1.02165604 -0.01704100 -760.33698117 -0.00015500 -0.00004208 0.20D-04 0.95D-05 0.63
7 1 2 1.02248430 -0.01710182 -760.33704199 -0.00006082 -0.00002093 0.94D-05 0.55D-05 0.74
8 1 1 1.02529564 -0.01724979 -760.33718996 -0.00014797 -0.00111689 0.63D-03 0.21D-03 0.85
9 1 2 1.02533931 -0.01712817 -760.33706834 0.00012162 -0.00002508 0.93D-05 0.75D-05 0.97
10 1 2 1.02536692 -0.01715155 -760.33709171 -0.00002338 -0.00000472 0.22D-05 0.12D-05 1.08
11 1 2 1.02527280 -0.01715882 -760.33709898 -0.00000727 -0.00000108 0.42D-06 0.31D-06 1.19
12 1 1 1.02509803 -0.01716074 -760.33710090 -0.00000192 -0.00000057 0.19D-06 0.15D-06 1.30
13 1 1 1.02495318 -0.01716175 -760.33710191 -0.00000101 -0.00000195 0.11D-05 0.38D-06 1.41
14 1 2 1.02500086 -0.01716133 -760.33710150 0.00000041 -0.00000020 0.67D-07 0.55D-07 1.53
15 1 2 1.02501249 -0.01716153 -760.33710169 -0.00000019 -0.00000005 0.23D-07 0.12D-07 1.65
16 1 2 1.02504638 -0.01716161 -760.33710177 -0.00000008 -0.00000003 0.13D-07 0.92D-08 1.76
17 1 1 1.02509761 -0.01716168 -760.33710184 -0.00000007 -0.00000007 0.37D-07 0.15D-07 1.87
18 1 2 1.02510202 -0.01716165 -760.33710181 0.00000003 -0.00000006 0.26D-07 0.14D-07 1.98
19 1 2 1.02509504 -0.01716169 -760.33710186 -0.00000004 -0.00000001 0.41D-08 0.20D-08 2.10
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.6%
S 1.0% 2.4%
P 0.0% 23.8% 44.8%
Initialization: 2.4%
Other: 17.1%
Total CPU: 2.1 seconds
=====================================
Reference coefficients greater than 0.0500000
=============================================
2/\0000000 0.9324548
20/\000000 -0.2293669
2000000200 0.1189080
2000020000 -0.1188975
0/\0200000 -0.0794525
0/\0000020 -0.0513357
0/\0002000 -0.0513356
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
20000\0000 7.2 -0.0507707
2000000\00 7.3 0.0507683
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
65 4.3 9.1 7.3 14.1 1 3 1 0.10264421
41 4.2 9.1 7.2 14.1 1 2 1 0.10261144
65 4.3 9.1 9.3 11.1 1 3 1 -0.10249708
41 4.2 9.1 9.2 11.1 1 2 1 0.10248409
61 4.3 7.1 7.3 14.1 1 3 1 0.09650411
37 4.2 7.1 7.2 14.1 1 2 1 0.09647287
61 4.3 7.1 9.3 11.1 1 3 1 -0.09540855
37 4.2 7.1 9.2 11.1 1 2 1 0.09539613
41 4.2 9.1 7.2 11.1 1 2 1 -0.07547334
65 4.3 9.1 7.3 11.1 1 3 1 -0.07544259
37 4.2 7.1 7.2 11.1 1 2 1 -0.07219422
61 4.3 7.1 7.3 11.1 1 3 1 -0.07216590
65 4.3 9.1 9.3 14.1 1 3 1 0.07178963
41 4.2 9.1 9.2 14.1 1 2 1 -0.07178329
61 4.3 7.1 9.3 14.1 1 3 1 0.07073377
37 4.2 7.1 9.2 14.1 1 2 1 -0.07072838
65 4.3 9.1 7.3 17.1 1 3 1 0.06225640
41 4.2 9.1 7.2 17.1 1 2 1 0.06221451
65 4.3 9.1 7.3 13.1 1 3 1 0.06185054
41 4.2 9.1 7.2 13.1 1 2 1 0.06181696
41 4.2 9.1 7.2 12.1 1 2 1 -0.06054652
65 4.3 9.1 7.3 12.1 1 3 1 0.06052948
61 4.3 7.1 7.3 17.1 1 3 1 0.06005449
37 4.2 7.1 7.2 17.1 1 2 1 0.06000583
61 4.3 7.1 7.3 13.1 1 3 1 0.05703613
37 4.2 7.1 7.2 13.1 1 2 1 0.05700293
37 4.2 7.1 7.2 12.1 1 2 1 -0.05638050
61 4.3 7.1 7.3 12.1 1 3 1 0.05636642
65 4.3 9.1 11.3 16.1 1 3 1 0.05170696
41 4.2 9.1 11.2 16.1 1 2 1 -0.05170519
41 4.2 9.1 9.2 15.1 1 2 1 -0.05092841
65 4.3 9.1 9.3 15.1 1 3 1 0.05092655
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.98596448 (fixed) 0.98768381 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00349064 0.00000000 -0.00005823
Singles 0.01714504 -0.00821058 -0.00826818
Pairs 0.00803759 -0.00895112 -0.00883528
Total 1.02867328 -0.01716169 -0.01716169
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -760.31994016
Nuclear energy 6.00000000
Kinetic energy 760.44591949
One electron energy -1052.94846370
Two electron energy 286.61136184
Virial quotient -0.99985690
Correlation energy -0.01716169
!MRCI STATE 2.1 Energy -760.337101857865
!MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.34678593
Dipole moment /Debye 0.00000000 0.00000000 -0.88138419
Cluster corrected energies -760.33759394 (Davidson, fixed reference)
Cluster corrected energies -760.33753253 (Davidson, relaxed reference)
Cluster corrected energies -760.33734785 (Pople, fixed reference)
Cluster corrected energies -760.33731716 (Pople, relaxed reference)
!MRCI expec <2.1|EREL|2.1> -3.518287959413
!MRCI expec <2.1|DARWIN|2.1> 10.779139180980
!MRCI expec <2.1|MASSV|2.1> -14.297427140393
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MRCI MRCI CASSCF INT
CPU TIMES * 6.79 2.19 2.00 1.32 0.58
REAL TIME * 9.26 SEC
DISK USED * 24.32 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Singlet
Number of electrons: 22
Maximum number of shells: 3
Maximum number of spin couplings: 2
Reference space: 132 conf 192 CSFs
N elec internal: 615 conf 825 CSFs
N-1 el internal: 210 conf 330 CSFs
N-2 el internal: 55 conf 100 CSFs
Number of electrons in valence space: 4
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 4
Number of core orbitals: 9 ( 5 2 2 0 )
Number of active orbitals: 10 ( 5 2 2 1 )
Number of external orbitals: 29 ( 12 7 7 3 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 18
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -760.31994016
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06
Number of N-2 electron functions: 84
Number of N-1 electron functions: 330
Number of internal configurations: 192
Number of singly external configurations: 2303
Number of doubly external configurations: 8829
Total number of contracted configurations: 11324
Total number of uncontracted configurations: 12684
Diagonal Coupling coefficients finished. Storage: 73371 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 14192 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -760.31994016 0.00000000 -0.01197715 0.55D-02 0.27D-02 0.05
2 1 1 1.01344188 -0.01533397 -760.33527414 -0.01533397 -0.00091399 0.49D-03 0.21D-03 0.16
3 1 1 1.01711370 -0.01659083 -760.33653100 -0.00125686 -0.00019613 0.12D-03 0.37D-04 0.26
4 1 1 1.02025473 -0.01691450 -760.33685466 -0.00032367 -0.00007540 0.35D-04 0.20D-04 0.35
5 1 1 1.02293748 -0.01706977 -760.33700993 -0.00015527 -0.00003323 0.15D-04 0.88D-05 0.45
6 1 1 1.02379148 -0.01712701 -760.33706717 -0.00005724 -0.00001310 0.52D-05 0.37D-05 0.55
7 1 1 1.02416340 -0.01714805 -760.33708821 -0.00002104 -0.00000528 0.17D-05 0.16D-05 0.65
8 1 1 1.02440860 -0.01715602 -760.33709618 -0.00000797 -0.00000198 0.68D-06 0.59D-06 0.75
9 1 1 1.02461662 -0.01715914 -760.33709930 -0.00000312 -0.00000085 0.31D-06 0.24D-06 0.85
10 1 1 1.02479448 -0.01716057 -760.33710073 -0.00000143 -0.00000044 0.14D-06 0.12D-06 0.95
11 1 1 1.02491080 -0.01716122 -760.33710138 -0.00000065 -0.00000018 0.52D-07 0.49D-07 1.05
12 1 1 1.02496664 -0.01716147 -760.33710164 -0.00000025 -0.00000007 0.22D-07 0.21D-07 1.15
13 1 1 1.02500515 -0.01716159 -760.33710175 -0.00000012 -0.00000004 0.13D-07 0.11D-07 1.25
14 1 1 1.02503668 -0.01716165 -760.33710182 -0.00000006 -0.00000002 0.61D-08 0.56D-08 1.34
15 1 1 1.02506014 -0.01716168 -760.33710185 -0.00000003 -0.00000001 0.29D-08 0.30D-08 1.44
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 2.1% 4.9%
P 2.1% 24.3% 47.9%
Initialization: 2.8%
Other: 14.6%
Total CPU: 1.4 seconds
=====================================
Reference coefficients greater than 0.0500000
=============================================
2/0000000\ 0.9324879
200/00000\ -0.2293828
20000/0\00 -0.1680714
0/0020000\ -0.0794571
0/0000002\ -0.0513386
0/0000200\ -0.0513386
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
2000000\00 7.2 -0.0506541
20000\0000 7.3 -0.0506541
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
59 4.3 9.1 7.3 14.1 1 3 1 0.10282791
35 4.2 9.1 7.2 14.1 1 2 1 0.10279031
35 4.2 9.1 9.2 11.1 1 2 1 -0.10276979
59 4.3 9.1 9.3 11.1 1 3 1 0.10276902
55 4.3 7.1 7.3 14.1 1 3 1 0.09669874
31 4.2 7.1 7.2 14.1 1 2 1 0.09665676
31 4.2 7.1 9.2 11.1 1 2 1 -0.09564792
55 4.3 7.1 9.3 11.1 1 3 1 0.09564770
35 4.2 9.1 7.2 11.1 1 2 1 -0.07537357
59 4.3 9.1 7.3 11.1 1 3 1 -0.07534977
31 4.2 7.1 7.2 11.1 1 2 1 -0.07207161
55 4.3 7.1 7.3 11.1 1 3 1 -0.07204320
59 4.3 9.1 9.3 14.1 1 3 1 -0.07174810
35 4.2 9.1 9.2 14.1 1 2 1 0.07174688
55 4.3 7.1 9.3 14.1 1 3 1 -0.07070092
31 4.2 7.1 9.2 14.1 1 2 1 0.07070082
59 4.3 9.1 7.3 17.1 1 3 1 0.06228098
35 4.2 9.1 7.2 17.1 1 2 1 0.06226252
59 4.3 9.1 7.3 13.1 1 3 1 0.06207673
35 4.2 9.1 7.2 13.1 1 2 1 0.06204369
55 4.3 7.1 7.3 17.1 1 3 1 0.06011947
31 4.2 7.1 7.2 17.1 1 2 1 0.06009733
59 4.3 9.1 2.4 7.2 1 3 1 -0.05986435
35 4.2 9.1 2.4 7.3 1 2 1 -0.05986290
55 4.3 7.1 7.3 13.1 1 3 1 0.05728537
31 4.2 7.1 7.2 13.1 1 2 1 0.05724790
55 4.3 7.1 2.4 7.2 1 3 1 -0.05577090
31 4.2 7.1 2.4 7.3 1 2 1 -0.05576947
35 4.2 9.1 3.4 11.3 1 2 1 -0.05189762
59 4.3 9.1 3.4 11.2 1 3 1 -0.05189218
59 4.3 9.1 9.3 15.1 1 3 1 -0.05094766
35 4.2 9.1 9.2 15.1 1 2 1 0.05094737
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.98598672 (fixed) 0.98770062 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00347954 -0.00000000 -0.00005806
Singles 0.01711576 -0.00821065 -0.00826776
Pairs 0.00803158 -0.00895102 -0.00883586
Total 1.02862688 -0.01716167 -0.01716168
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -760.31994016
Nuclear energy 6.00000000
Kinetic energy 760.44598095
One electron energy -1052.94858466
Two electron energy 286.61148281
Virial quotient -0.99985682
Correlation energy -0.01716168
!MRCI STATE 1.4 Energy -760.337101848033
!MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.34674030
Dipole moment /Debye 0.00000000 0.00000000 -0.88126821
Cluster corrected energies -760.33759313 (Davidson, fixed reference)
Cluster corrected energies -760.33753192 (Davidson, relaxed reference)
Cluster corrected energies -760.33734744 (Pople, fixed reference)
Cluster corrected energies -760.33731685 (Pople, relaxed reference)
!MRCI expec <1.4|EREL|1.4> -3.518287876558
!MRCI expec <1.4|DARWIN|1.4> 10.779139045677
!MRCI expec <1.4|MASSV|1.4> -14.297426922236
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL MRCI MRCI MRCI CASSCF INT
CPU TIMES * 8.37 1.54 2.19 2.00 1.32 0.58
REAL TIME * 10.96 SEC
DISK USED * 24.32 MB
**********************************************************************************************************************************
1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984
*** Initialisation ***
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Frozen orbitals: 9 ( 5 2 2 0 0 0 0 0)
Active orbitals: 39 ( 17 9 9 4 0 0 0 0)
Active electrons: 4
Spin quantum number: 0.0
Orbital pairs: 253 189 189 149 0 0 0 0
Strings: 214 189 189 149 0 0 0 0
214 189 189 149 0 0 0 0
Determinants: 139439 137214 137214 135214 0 0 0 0
Load integrals 9.2 sec
Transform integrals 9.3 sec
Storage for integrals: 160733
Remaining memory: 499833821
Core energy: -757.31676064
Run Hamiltonian processor DAVIDSON
Symmetry: 1
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: 2
Hamiltonian diagonaliser entered at time 9.51
Initial configuration generated:
2 0.7071068 -760.2863828
215 0.7071068 -760.2863828
It Tr CPU Convergence Energy Pop dE(next)
1 1 10.0 1.00000000 -760.27571066
0.01 -0.08195467 -0.08181146
2 2 10.5 0.96204859 -760.32587371 -759.65220517
0.01 -0.89542319 -0.88718655
3 2 10.9 0.82044950 -760.32590565 -760.14458031
0.02 -0.07882901 -0.07794796
4 2 11.4 0.34852485 -760.32709228 -760.22739802
0.04 -0.02041168 -0.01984577
5 2 12.0 0.23213491 -760.32711274 -760.25288827
0.06 -0.00719512 -0.00691639
6 2 12.8 0.11249977 -760.32731535 -760.26153250
0.08 -0.00244971 -0.00231747
7 2 13.6 0.05899932 -760.32745209 -760.26419701
0.10 -0.00097339 -0.00090554
8 2 14.7 0.03766262 -760.32745976 -760.26527547
0.12 -0.00044433 -0.00040535
9 2 15.8 0.02869832 -760.32746026 -760.26582732
0.14 -0.00026403 -0.00023626
10 2 17.0 0.02177242 -760.32756683 -760.26615116
0.14 -0.00021299 -0.00018925
11 2 18.2 0.02123877 -760.32759707 -760.26644681
0.13 -0.00024267 -0.00021603
12 2 19.4 0.02541929 -760.32781522 -760.26683572
0.14 -0.00035530 -0.00032026
13 2 20.7 0.03589247 -760.32849977 -760.26748337
0.15 -0.00048084 -0.00043317
14 2 21.9 0.03887761 -760.32855642 -760.26832041
0.16 -0.00043081 -0.00038723
15 2 23.3 0.02858543 -760.32893890 -760.26893576
0.17 -0.00025841 -0.00022943
16 2 24.7 0.01878958 -760.32893947 -760.26926219
0.19 -0.00013385 -0.00011671
17 2 26.2 0.01202697 -760.32895352 -760.26941500
0.20 -0.00006850 -0.00005879
18 2 27.7 0.00815380 -760.32895571 -760.26948798
0.21 -0.00003573 -0.00003056
19 2 29.3 0.00563741 -760.32898841 -760.26952464
0.23 -0.00001766 -0.00001505
20 2 31.0 0.00391413 -760.32898851 -760.26954255
0.25 -0.00000803 -0.00000683
21 2 32.9 0.00251577 -760.32899394 -760.26955046
0.25 -0.00000349 -0.00000296
22 1 34.7 0.00415165 -760.32901675 -760.26955390
0.04 -0.00745000 -0.00719226
23 1 35.4 0.08708566 -760.33576265 -760.26955390
0.08 -0.00115185 -0.00107449
24 1 36.2 0.03361891 -760.33684886 -760.26955390
0.11 -0.00026501 -0.00023759
25 1 37.3 0.01673838 -760.33712268 -760.26955392
0.15 -0.00008768 -0.00007528
26 1 38.7 0.00871057 -760.33720575 -760.26955396
0.21 -0.00003314 -0.00002814
27 1 40.3 0.00537781 -760.33723888 -760.26955407
0.24 -0.00001383 -0.00001200
28 1 42.1 0.00361476 -760.33725382 -760.26955427
0.23 -0.00000622 -0.00000528
29 1 43.8 0.00249331 -760.33726060 -760.26955447
0.25 -0.00000315 -0.00000264
30 1 45.6 0.00175588 -760.33726401 -760.26955465
0.25 -0.00000160 -0.00000135
31 1 47.4 0.00117009 -760.33726570 -760.26955476
0.24 -0.00000077 -0.00000066
32 1 49.2 0.00081429 -760.33726649 -760.26955486
0.23 -0.00000039 -0.00000033
33 1 50.9 0.00060878 -760.33726690 -760.26955491
0.23 -0.00000023 -0.00000019
34 1 52.6 0.00048275 -760.33726714 -760.26955499
0.26 -0.00000014 -0.00000011
35 1 54.5 0.00037003 -760.33726729 -760.26955505
0.27 -0.00000007 -0.00000006
36 1 56.4 0.00025795 -760.33726737 -760.26955511
0.27 -0.00000004 -0.00000003
37 2 58.3 0.00022598 -760.33726741 -760.26955516
0.25 -0.00000149 -0.00000124
38 2 60.1 0.00104670 -760.33726741 -760.26955660
0.27 -0.00000058 -0.00000049
39 2 62.0 0.00066318 -760.33726741 -760.26955718
0.27 -0.00000023 -0.00000019
40 2 63.9 0.00041972 -760.33726741 -760.26955742
0.27 -0.00000010 -0.00000008
41 2 65.8 0.00028474 -760.33726741 -760.26955752
0.27 -0.00000004 -0.00000004
42 2 67.8 0.00019000 -760.33726741 -760.26955757
0.26 -0.00000002 -0.00000002
43 2 69.6 0.00013064 -760.33726741 -760.26955759
0.26 -0.00000001 -0.00000001
44 2 71.5 0.00008947 -760.33726741 -760.26955760
0.26 -0.00000000 -0.00000000
45 2 73.4 0.00006135 -760.33726741 -760.26955760
0.26 -0.00000000 -0.00000000
46 2 75.3 0.00004143 -760.33726741 -760.26955761
0.26 -0.00000000 -0.00000000
47 2 77.1 0.00002827 -760.33726741 -760.26955761
0.26 -0.00000000 -0.00000000
48 2 79.0 0.00001866 -760.33726741 -760.26955761
0.26 -0.00000000 -0.00000000
49 2 80.9 0.00001236 -760.33726741 -760.26955761
0.25 -0.00000000 -0.00000000
50 1 82.8 0.00000831 -760.33726741 -760.26955761
RESULTS FOR STATE 1.1
=====================
Correlation energy -0.061556755269
!FCI STATE 1.1 Energy -760.337267414097
CI Vector (threshold= 0.500E-01)
0.658404511401 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 12
0.658404511401 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 11
-0.162463730715 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 13
-0.162463730715 1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 12
-0.056075079180 1 2 3 4 5 6 7 8 9 11 14 1 2 3 4 5 6 7 8 9 12 14
-0.056075079180 1 2 3 4 5 6 7 8 9 12 14 1 2 3 4 5 6 7 8 9 11 14
-0.119865516325 1 2 3 4 5 6 7 8 9 10 27 1 2 3 4 5 6 7 8 9 10 27
0.119865474443 1 2 3 4 5 6 7 8 9 10 36 1 2 3 4 5 6 7 8 9 10 36
/EOF
!FCI STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34605638
Dipole moment /Debye 0.00000000 0.00000000 -0.87952998
!FCI expec <1.4|EREL|1.4> -3.518288212310
!FCI expec <1.4|DARWIN|1.4> 10.779139058281
!FCI expec <1.4|MASSV|1.4> -14.297427270591
RESULTS FOR STATE 2.1
=====================
!FCI STATE 2.1 Energy -760.269557607316
CI Vector (threshold= 0.500E-01)
-0.166353358456 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 12
-0.166353358456 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 11
-0.407511151374 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 13
0.109689234271 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 14
-0.170965960899 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 15
0.112375331540 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 17
0.058271432820 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 21
0.069113739975 1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 22
-0.407511151376 1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 12
-0.087336906947 1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 16
-0.057358006643 1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 20
0.109689234272 1 2 3 4 5 6 7 8 9 10 14 1 2 3 4 5 6 7 8 9 10 12
-0.170965960900 1 2 3 4 5 6 7 8 9 10 15 1 2 3 4 5 6 7 8 9 10 12
-0.087336906947 1 2 3 4 5 6 7 8 9 10 16 1 2 3 4 5 6 7 8 9 10 13
0.112375331541 1 2 3 4 5 6 7 8 9 10 17 1 2 3 4 5 6 7 8 9 10 12
-0.057358006643 1 2 3 4 5 6 7 8 9 10 20 1 2 3 4 5 6 7 8 9 10 13
0.058271432820 1 2 3 4 5 6 7 8 9 10 21 1 2 3 4 5 6 7 8 9 10 12
0.069113739976 1 2 3 4 5 6 7 8 9 10 22 1 2 3 4 5 6 7 8 9 10 12
-0.086676763374 1 2 3 4 5 6 7 8 9 10 27 1 2 3 4 5 6 7 8 9 10 27
0.145821820548 1 2 3 4 5 6 7 8 9 10 27 1 2 3 4 5 6 7 8 9 10 28
-0.232090216295 1 2 3 4 5 6 7 8 9 10 27 1 2 3 4 5 6 7 8 9 10 31
0.145821820548 1 2 3 4 5 6 7 8 9 10 28 1 2 3 4 5 6 7 8 9 10 27
0.062078712883 1 2 3 4 5 6 7 8 9 10 28 1 2 3 4 5 6 7 8 9 10 31
0.063354017459 1 2 3 4 5 6 7 8 9 10 29 1 2 3 4 5 6 7 8 9 10 31
-0.232090216295 1 2 3 4 5 6 7 8 9 10 31 1 2 3 4 5 6 7 8 9 10 27
0.062078712883 1 2 3 4 5 6 7 8 9 10 31 1 2 3 4 5 6 7 8 9 10 28
0.063354017459 1 2 3 4 5 6 7 8 9 10 31 1 2 3 4 5 6 7 8 9 10 29
-0.083061378384 1 2 3 4 5 6 7 8 9 10 31 1 2 3 4 5 6 7 8 9 10 31
0.086676945121 1 2 3 4 5 6 7 8 9 10 36 1 2 3 4 5 6 7 8 9 10 36
-0.145821972701 1 2 3 4 5 6 7 8 9 10 36 1 2 3 4 5 6 7 8 9 10 37
0.232090470523 1 2 3 4 5 6 7 8 9 10 36 1 2 3 4 5 6 7 8 9 10 40
-0.145821972701 1 2 3 4 5 6 7 8 9 10 37 1 2 3 4 5 6 7 8 9 10 36
-0.062078384738 1 2 3 4 5 6 7 8 9 10 37 1 2 3 4 5 6 7 8 9 10 40
-0.063354020515 1 2 3 4 5 6 7 8 9 10 38 1 2 3 4 5 6 7 8 9 10 40
0.232090470523 1 2 3 4 5 6 7 8 9 10 40 1 2 3 4 5 6 7 8 9 10 36
-0.062078384738 1 2 3 4 5 6 7 8 9 10 40 1 2 3 4 5 6 7 8 9 10 37
-0.063354020515 1 2 3 4 5 6 7 8 9 10 40 1 2 3 4 5 6 7 8 9 10 38
0.083061850916 1 2 3 4 5 6 7 8 9 10 40 1 2 3 4 5 6 7 8 9 10 40
/EOF
!FCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.42855701
Dipole moment /Debye 0.00000000 0.00000000 -3.63079192
!FCI expec <1.4|EREL|1.4> -3.517566506710
!FCI expec <1.4|DARWIN|1.4> 10.778061973253
!FCI expec <1.4|MASSV|1.4> -14.295628479964
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL FCI MRCI MRCI MRCI CASSCF INT
CPU TIMES * 81.10 72.69 1.54 2.19 2.00 1.32 0.58
REAL TIME * 84.85 SEC
DISK USED * 122.74 MB
**********************************************************************************************************************************
1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984
*** Initialisation ***
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Frozen orbitals: 9 ( 5 2 2 0 0 0 0 0)
Active orbitals: 39 ( 17 9 9 4 0 0 0 0)
Active electrons: 4
Spin quantum number: 0.0
Orbital pairs: 253 189 189 149 0 0 0 0
Strings: 214 189 189 149 0 0 0 0
214 189 189 149 0 0 0 0
Determinants: 139439 137214 137214 135214 0 0 0 0
Load integrals 82.9 sec
Transform integrals 82.9 sec
Storage for integrals: 160733
Remaining memory: 499833821
Core energy: -757.31676064
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 83.13
Initial configuration generated:
1 0.7071068 -760.2863828
103329 0.7071068 -760.2863828
It Tr CPU Convergence Energy Pop dE(next)
1 1 83.7 1.00000000 -760.27571066
0.01 -0.08311191 -0.08296586
2 1 84.1 0.27535661 -760.32589457
0.03 -0.01026909 -0.01007051
3 1 84.6 0.09789509 -760.33396708
0.05 -0.00197676 -0.00190531
4 1 85.3 0.05346906 -760.33590642
0.07 -0.00058961 -0.00055641
5 1 86.1 0.03118995 -760.33657269
0.09 -0.00028012 -0.00025920
6 1 87.0 0.02126135 -760.33688609
0.12 -0.00014220 -0.00013005
7 1 88.1 0.01675675 -760.33707305
0.14 -0.00008330 -0.00007438
8 1 89.3 0.01221149 -760.33717838
0.16 -0.00004866 -0.00004306
9 1 90.6 0.00742169 -760.33723157
0.19 -0.00002171 -0.00001899
10 1 92.0 0.00424998 -760.33725238
0.20 -0.00000877 -0.00000760
11 1 93.5 0.00245257 -760.33726027
0.21 -0.00000381 -0.00000325
12 1 95.0 0.00153003 -760.33726356
0.21 -0.00000182 -0.00000153
13 1 96.6 0.00113349 -760.33726523
0.23 -0.00000093 -0.00000077
14 1 98.2 0.00086670 -760.33726614
0.24 -0.00000052 -0.00000044
15 1 99.9 0.00068612 -760.33726668
0.24 -0.00000032 -0.00000026
16 1 101.6 0.00053447 -760.33726701
0.24 -0.00000019 -0.00000016
17 1 103.3 0.00043918 -760.33726721
0.25 -0.00000011 -0.00000009
18 1 105.1 0.00032265 -760.33726733
0.26 -0.00000006 -0.00000005
19 1 106.9 0.00023207 -760.33726738
0.26 -0.00000003 -0.00000002
20 1 108.7 0.00015489 -760.33726741
0.27 -0.00000001 -0.00000001
21 1 110.5 0.00010100 -760.33726742
0.27 -0.00000001 -0.00000000
22 1 112.4 0.00006502 -760.33726743
0.27 -0.00000000 -0.00000000
23 1 114.2 0.00004005 -760.33726743
0.26 -0.00000000 -0.00000000
24 1 116.0 0.00002562 -760.33726743
0.26 -0.00000000 -0.00000000
25 1 117.8 0.00001643 -760.33726743
0.26 -0.00000000 -0.00000000
26 1 119.7 0.00001077 -760.33726743
0.27 -0.00000000 -0.00000000
27 1 121.5 0.00000680 -760.33726743
RESULTS FOR STATE 1.4
=====================
Correlation energy -0.061556774504
!FCI STATE 1.4 Energy -760.337267433348
CI Vector (threshold= 0.500E-01)
0.658401844257 1 2 3 4 5 6 7 8 9 10 45 1 2 3 4 5 6 7 8 9 10 11
-0.162464135017 1 2 3 4 5 6 7 8 9 10 45 1 2 3 4 5 6 7 8 9 10 13
0.056074678239 1 2 3 4 5 6 7 8 9 14 45 1 2 3 4 5 6 7 8 9 11 14
-0.119880367238 1 2 3 4 5 6 7 8 9 10 36 1 2 3 4 5 6 7 8 9 10 27
-0.119880367238 1 2 3 4 5 6 7 8 9 10 27 1 2 3 4 5 6 7 8 9 10 36
0.658401844257 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 45
-0.162464135017 1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 45
0.056074678239 1 2 3 4 5 6 7 8 9 11 14 1 2 3 4 5 6 7 8 9 14 45
/EOF
!FCI STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.34608466
Dipole moment /Debye 0.00000000 0.00000000 -0.87960185
!FCI expec <1.4|EREL|1.4> -3.518288323245
!FCI expec <1.4|DARWIN|1.4> 10.779139181787
!FCI expec <1.4|MASSV|1.4> -14.297427505031
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 9.61 500 610 700 900 950 970 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 0.32 700 1000 520 2140
GEOM BASIS MCVARS MCSCF
PROGRAMS * TOTAL FCI FCI MRCI MRCI MRCI CASSCF INT
CPU TIMES * 119.49 38.34 72.69 1.54 2.19 2.00 1.32 0.58
REAL TIME * 123.72 SEC
DISK USED * 122.74 MB
**********************************************************************************************************************************
FCI FCI MRCI MRCI MRCI CASSCF
-760.33726743 -760.26955761 -760.33710185 -760.33710186 -760.35378572 -760.31994016
**********************************************************************************************************************************
Variable memory released
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