Molpro stops at SEWLS spin-orbit calculation - no error given
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Wilfrid Somogyi
Sep 16, 2020, 10:46:39 AM9/16/20
to molpro-user
Hi all,
I've encountered a bizarre problem when performing an MRCI spin-orbit transition matrix element calculation. The execution reaches the SEWLS program and then just... stops. No error message is given and I cannot determine what is causing this halting behaviour. Has anybody encountered similar problems before? Any assistance would be very much appreciated. Note that I am running the 2015.1.3 version of the program, as my university has yet to update the software.
----- Program output -----
Primary working directories : /tmpdir/job/4830902.undefined
Secondary working directories : /tmpdir/job/4830902.undefined
Wavefunction directory : /home/zcapwso/wfu/
Main file repository : /tmpdir/job/4830902.undefined/
SHA1 : 0b0b022c660e73fb8d4a354a6920c32f9035fdc5
NAME : 2015.1.3
ARCHNAME : linux/x86_64
FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort
BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group
id : uclcc
Nodes nprocs
node-f00a-001.myriad.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
memory,16,G
gthresh, \
energy=1.d-10, \
zero=1.d-14, \
oneint=1.d-14, \
twoint=1.d-14, \
thrint=1.d-14, \
prefac=1.d-20, \
gradient=1.d-2, \
step=1.d-3, \
orbital=1.d-5
rs = [1.5]
angstrom
geometry={o1;o2,o1,r}
basis=aug-cc-pV6Z
do i=1,1
r = rs(i)
{hf;
wf,16,4,2;
occ,3,1,1,0,2,1,1,0;
open,1.6,1.7;
expec,dm,qm}
{casscf;
closed,1,0,0,0,1,0,0,0;
occ,3,1,1,0,3,1,1,0;
wf,16,4,2;state,1;
wf,16,4,0;state,1;
wf,16,1,0;state,2,1,2;}
{mrci; !X (3Sigma_g-)
wf,16,4,2;state,1,1;
expec,qm;
save,7100.2}
eX(i) = energy
qmXXzz(i) = qmzz
{mrci; !a4 (1Delta_g xx=yy)
wf,16,4,0;state,1,1;
expec,qm;
save,7110.2}
ea4(i) = energy
qma4zz(i) = qmzz
{mrci; !a1 (1Delta_g xy)
wf,16,1,0;state,1,1;
expec,qm;
save,7111.2}
qma1zz(i) = qmzz
ea1(i) = energy
{mrci; !b (1Sigma_g+)
wf,16,1,0;state,1,2;
expec,qm;
save,7120.2}
eb(i) = energy
qmbbzz(i) = qmzz
{mrci;
trans,7120.2,7110.2,qmxy} !b-a4 E2
qmbaxy(i) = trqmxy
{mrci;
trans,7120.2,7111.2,qmxx,qmyy,qmzz} !b-a1 E2
qmbaxx(i) = trqmxx
qmbayy(i) = trqmyy
qmbazz(i) = trqmzz
{mrci;
tranls,7120.2,7100.2,lsz} !b-X SO
sobXz(i) = trlsz
end do
{table,rs,eX,ea4,ea1,eb,qmXXzz,qma4zz,qma1zz,qmbbzz,qmbaxx,qmbayy,qmbazz,qmbaxy,sobXz
save,o2xab_job0.txt;
format,(F5.3,2X,F12.7,2X,F12.7,2X,F12.7,2X,F12.7,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9,2X,F12.9)}
Variables initialized (889), CPU time= 0.01 sec
Commands initialized (702), CPU time= 0.02 sec, 572 directives.
Default parameters read. Elapsed time= 0.53 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2015.1 linked Feb 5 2016 14:18:43
**********************************************************************************************************************************
LABEL *
64 bit serial version DATE: 16-Sep-20 TIME: 13:11:00
**********************************************************************************************************************************
SHA1: 0b0b022c660e73fb8d4a354a6920c32f9035fdc5
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-14 ONEINT = 1.00D-14 TWOINT = 1.00D-14 PREFAC = 1.00D-20 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-10 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
SETTING RS = 1.50000000
ZUNIT=ANG
Variable memory set to ********** words, buffer space 230000 words
SETTING BASIS = AUG-CC-PV6Z
DO I = 1.00000000
SETTING R = 1.50000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S aug-cc-pV6Z selected for orbital group 1
Library entry O P aug-cc-pV6Z selected for orbital group 1
Library entry O D aug-cc-pV6Z selected for orbital group 1
Library entry O F aug-cc-pV6Z selected for orbital group 1
Library entry O G aug-cc-pV6Z selected for orbital group 1
Library entry O H aug-cc-pV6Z selected for orbital group 1
Library entry O I aug-cc-pV6Z 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: 28.0776639 28.0776639 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 -1.417294593
2 O2 8.00 0.000000000 0.000000000 1.417294593
Bond lengths in Bohr (Angstrom)
1-2 2.834589187
( 1.500000000)
NUCLEAR CHARGE: 16
NUMBER OF PRIMITIVE AOS: 630
NUMBER OF SYMMETRY AOS: 420
NUMBER OF CONTRACTIONS: 378 ( 66Ag + 46B3u + 46B2u + 31B1g + 66B1u + 46B2g + 46B3g + 31Au )
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 22.57822767
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2
1 3 2 1 3 2 1 3 2 2 3 1 2 3 1 2 3 1 4 3 2 1 4 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 3 2 1 3 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2
1 3 2 1 3 2 1 3 2 2 3 1 2 3 1 2 3 1 4 3 2 1 4 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 8: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 3 2 1 3 2
Eigenvalues of metric
1 0.591E-04 0.127E-03 0.102E-02 0.181E-02 0.289E-02 0.121E-01 0.197E-01 0.278E-01
2 0.225E-02 0.328E-02 0.131E-01 0.250E-01 0.308E-01 0.626E-01 0.762E-01 0.861E-01
3 0.225E-02 0.328E-02 0.131E-01 0.250E-01 0.308E-01 0.626E-01 0.762E-01 0.861E-01
4 0.278E-01 0.530E-01 0.763E-01 0.114E+00 0.148E+00 0.171E+00 0.234E+00 0.239E+00
5 0.961E-05 0.584E-04 0.730E-04 0.508E-03 0.183E-02 0.248E-02 0.259E-02 0.392E-02
6 0.111E-03 0.916E-03 0.220E-02 0.360E-02 0.163E-01 0.331E-01 0.428E-01 0.520E-01
7 0.111E-03 0.916E-03 0.220E-02 0.360E-02 0.163E-01 0.331E-01 0.428E-01 0.520E-01
8 0.248E-02 0.153E-01 0.271E-01 0.457E-01 0.896E-01 0.130E+00 0.131E+00 0.170E+00
Contracted 2-electron integrals neglected if value below 1.0D-14
AO integral compression algorithm 1 Integral accuracy 1.0D-14
2728.133 MB (compressed) written to integral file ( 65.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 324703929. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999026 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 519247200. AND WROTE 218411328. INTEGRALS IN 629 RECORDS. CPU TIME: 16.20 SEC, REAL TIME: 101.88 SEC
SORT2 READ 218411328. AND WROTE 324703929. INTEGRALS IN 10407 RECORDS. CPU TIME: 5.29 SEC, REAL TIME: 61.86 SEC
FILE SIZES: FILE 1: 2750.5 MBYTE, FILE 4: 2638.2 MBYTE, TOTAL: 5388.7 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1767.64 500 610 700 900 950 970 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 * 165.69 165.44
REAL TIME * 445.56 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 9+ 7- SPACE SYMMETRY=4 SPIN SYMMETRY: Triplet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN)
Singly occupied orbitals: 1.6 1.7
Orbital guess generated from atomic densities. Full valence occupancy: 3 1 1 0 3 1 1 0
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -149.50986970 154.677105 0.00000 0.00000 0.00000 0 start
2 0.000D+00 0.843D-02 -149.53964389 157.397906 0.00000 0.00000 0.00000 1 diag,B
3 0.354D-02 0.171D-02 -149.54076669 157.390311 0.00000 0.00000 0.00000 2 diag,B
4 0.710D-03 0.500D-03 -149.54101445 157.454652 0.00000 0.00000 0.00000 3 diag,B
5 0.308D-03 0.125D-03 -149.54103628 157.468745 0.00000 0.00000 0.00000 4 diag,B
6 0.101D-03 0.360D-04 -149.54103815 157.470839 0.00000 0.00000 0.00000 5 diag,B
7 0.290D-04 0.118D-04 -149.54103836 157.471184 0.00000 0.00000 0.00000 6 fixocc
8 0.863D-05 0.294D-05 -149.54103838 157.471241 0.00000 0.00000 0.00000 7 diag,B
9 0.352D-05 0.593D-06 -149.54103838 157.471249 0.00000 0.00000 0.00000 8 diag,B
10 0.125D-05 0.151D-06 -149.54103838 157.471255 0.00000 0.00000 0.00000 9 orth
11 0.430D-06 0.291D-07 -149.54103838 157.471256 0.00000 0.00000 0.00000 9 diag,B
12 0.457D-07 0.580D-08 -149.54103838 157.471256 0.00000 0.00000 0.00000 0 orth
Final alpha occupancy: 3 1 1 0 2 1 1 0
Final beta occupancy: 3 1 1 0 2 0 0 0
!RHF STATE 1.4 Energy -149.541038377629
Nuclear energy 22.57822767
One-electron energy -250.85489397
Two-electron energy 78.73562793
Virial quotient -1.00531108
!RHF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RHF expec <1.4|QMXX|1.4> -0.252371616146
!RHF expec <1.4|QMYY|1.4> -0.252371616146
!RHF expec <1.4|QMZZ|1.4> 0.504743232292
!RHF expec <1.4|QMRR|1.4> -22.879130529919
Orbital energies:
1.1 2.1 3.1 4.1 5.1
-20.770727 -1.463904 -0.651982 0.082428 0.118439
1.2 2.2 3.2
-0.618519 0.077471 0.338351
1.3 2.3 3.3
-0.618519 0.077471 0.338351
1.4 2.4
0.319859 0.861185
1.5 2.5 3.5 4.5
-20.770311 -1.185730 0.049144 0.118669
1.6 2.6 3.6
-0.612127 0.106828 0.389731
1.7 2.7 3.7
-0.612127 0.106828 0.389731
1.8 2.8
0.423814 0.968446
HOMO 1.6 -0.612127 = -16.6568eV
LUMO 3.5 0.049144 = 1.3373eV
LUMO-HOMO 0.661270 = 17.9941eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1768.16 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 3.40 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 174.20 8.51 165.44
REAL TIME * 460.41 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
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: 368 ( 63 45 45 31 63 45 45 31 )
State symmetry 1
Number of electrons: 12 Spin symmetry=Triplet Space symmetry=4
Number of states: 1
Number of CSFs: 48 (60 determinants, 448 intermediate states)
State symmetry 2
Number of electrons: 12 Spin symmetry=Singlet Space symmetry=4
Number of states: 1
Number of CSFs: 36 (96 determinants, 784 intermediate states)
State symmetry 3
Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 2
Number of CSFs: 60 (112 determinants, 784 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.4)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 1 2 1 2 1 1 3 1 2 1 2 1 2 1 1 3 2 1 3 2 1 1 2 2 1 1 3 4 1 2 1 3
1 2 2 1 3 2 1 2 1 1 3 4 1 2 1 3 2 1 2 1 3 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 2 1 1 1 2 2 1 1 1 1 3 2 1 2 1 2 1 1 1 3 2 1 3 2 1 2 1 2 1 1 1 3 2 1 3 2
1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 2 1 1 1 2 2 1 1 1 1 3 2 1 2 1 2 1 1 1 3 2 1 3 2 1 2 1 2 1 1 1 3 2 1 3 2
1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 4: 1 1 1 2 1 1 1 2 1 2 1 1 1 2 3 1 2 1 1 2 1 1 2 3 1 2 1 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 2 1 1 2 1 1 2 1 3 2 1 2 1 1 1 2 1 3 2 1 3 2 2 1 1 1 2 1 4 1 3 2 3 1
2 1 3 2 2 1 1 2 1 1 4 3 2 1 1 3 1 2 2 1 3 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 2 1 1 1 2 1 2 1 1 1 3 2 1 2 1 2 1 1 1 3 3 1 2 2 1 2 1 2 1 1 3 1 2 1 3 2
1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 2 1 1 1 2 1 2 1 1 1 3 2 1 2 1 2 1 1 1 3 3 1 2 2 1 2 1 2 1 1 3 1 2 1 3 2
1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 8: 1 1 1 2 1 1 1 2 1 2 1 1 1 3 2 1 2 1 2 1 1 1 3 2 1 2 1 1 2 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-09 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000
Weight factors for state symmetry 3: 0.25000 0.25000
Number of orbital rotations: 562 ( 4 Core/Active 126 Core/Virtual 0 Active/Active 432 Active/Virtual)
Total number of variables: 942
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 40 21 0 -149.60868650 -149.70709364 -0.09840714 0.08708913 0.00089494 0.00000000 0.93D+00 2.59
2 22 24 0 -149.69310756 -149.69679577 -0.00368821 0.10550680 0.00000034 0.00000000 0.98D-01 4.57
3 40 15 0 -149.69681148 -149.69681171 -0.00000023 0.00093946 0.00000000 0.00000000 0.36D-03 6.49
4 21 15 0 -149.69681171 -149.69681171 0.00000000 0.00000016 0.00000000 0.00000000 0.13D-06 8.39
5 37 15 0 -149.69681171 -149.69681171 0.00000000 0.00000000 0.00000000 0.00000000 0.29D-09 10.27
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.22D-11
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -149.717354978375
Nuclear energy 22.57822767
Kinetic energy 149.30982234
One electron energy -251.21907382
Two electron energy 78.92349118
Virial ratio 2.00272944
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -149.693898133239
Nuclear energy 22.57822767
Kinetic energy 149.37186468
One electron energy -251.23461586
Two electron energy 78.96249006
Virial ratio 2.00215592
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -149.693898133238
Nuclear energy 22.57822767
Kinetic energy 149.37186468
One electron energy -251.23461586
Two electron energy 78.96249006
Virial ratio 2.00215592
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -149.682095609678
Nuclear energy 22.57822767
Kinetic energy 149.40585257
One electron energy -251.24338939
Two electron energy 78.98306611
Virial ratio 2.00184894
!MCSCF STATE 2.1 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)
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 5 6.59 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL CASSCF HF INT
CPU TIMES * 186.41 12.20 8.51 165.44
REAL TIME * 481.15 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 16
Maximum number of shells: 4
Maximum number of spin couplings: 28
Reference space: 24 conf 48 CSFs
N elec internal: 238 conf 378 CSFs
N-1 el internal: 488 conf 1488 CSFs
N-2 el internal: 456 conf 3314 CSFs
Number of electrons in valence space: 12
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core 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: 368 ( 63 45 45 31 63 45 45 31 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -149.71735498
Number of blocks in overlap matrix: 17 Smallest eigenvalue: 0.92D-01
Number of N-2 electron functions: 64
Number of N-1 electron functions: 1488
Number of internal configurations: 48
Number of singly external configurations: 69000
Number of doubly external configurations: 551360
Total number of contracted configurations: 620408
Total number of uncontracted configurations: 28401584
Diagonal Coupling coefficients finished. Storage: 54759 words, CPU-Time: 0.01 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 256937 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 -149.71735498 -0.00000000 -0.41311505 0.44D-01 0.46D-01 0.62
2 1 1 1.07536087 -0.37781198 -150.09516696 -0.37781198 -0.00668124 0.14D-02 0.48D-03 4.27
3 1 1 1.07600404 -0.38386717 -150.10122215 -0.00605519 -0.00055184 0.16D-03 0.30D-04 7.83
4 1 1 1.07724404 -0.38431714 -150.10167212 -0.00044997 -0.00006297 0.18D-04 0.36D-05 11.39
5 1 1 1.07791813 -0.38437555 -150.10173053 -0.00005841 -0.00000687 0.21D-05 0.33D-06 14.95
6 1 1 1.07808345 -0.38438193 -150.10173691 -0.00000638 -0.00000090 0.29D-06 0.34D-07 18.49
7 1 1 1.07810427 -0.38438271 -150.10173768 -0.00000077 -0.00000011 0.37D-07 0.41D-08 22.41
8 1 1 1.07810647 -0.38438280 -150.10173778 -0.00000010 -0.00000002 0.50D-08 0.59D-09 25.95
9 1 1 1.07810765 -0.38438282 -150.10173779 -0.00000001 -0.00000000 0.71D-09 0.75D-10 29.60
10 1 1 1.07810841 -0.38438282 -150.10173780 -0.00000000 -0.00000000 0.97D-10 0.12D-10 33.17
11 1 1 1.07810860 -0.38438282 -150.10173780 -0.00000000 -0.00000000 0.14D-10 0.15D-11 37.18
12 1 1 1.07810863 -0.38438282 -150.10173780 -0.00000000 -0.00000000 0.22D-11 0.23D-12 40.79
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.0%
S 0.0% 1.2%
P 0.1% 2.3% 13.4%
Initialization: 1.5%
Other: 81.4%
Total CPU: 40.8 seconds
=====================================
Wavefunction saved on 7100.2
Reference coefficients greater than 0.0500000
=============================================
222220// 0.9048726
22//2022 -0.2018444
202222// -0.1276391
2/\22/2/ -0.1025859
2/2\2//2 0.1025859
2//22\2/ -0.0981526
2/2/2\/2 0.0981526
20//2222 0.0777704
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.96232992 (fixed) 0.96309414 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00158890 -0.00000001 -0.00056561
Singles 0.03644464 -0.11584131 -0.12025134
Pairs 0.04178809 -0.26854151 -0.26356587
Total 1.07982164 -0.38438282 -0.38438282
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -149.71735498
Nuclear energy 22.57822767
Kinetic energy 149.66899021
One electron energy -250.93378780
Two electron energy 78.25382234
Virial quotient -1.00289136
Correlation energy -0.38438282
!MRCI STATE 1.4 Energy -150.101737796547
Properties without orbital relaxation:
!MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -150.13241986 (Davidson, fixed reference)
Cluster corrected energies -150.13176141 (Davidson, relaxed reference)
Cluster corrected energies -150.12748922 (Pople, fixed reference)
Cluster corrected energies -150.12691067 (Pople, relaxed reference)
!MRCI expec <1.4|QMXX|1.4> -0.225910758135
!MRCI expec <1.4|QMYY|1.4> -0.225909724553
!MRCI expec <1.4|QMZZ|1.4> 0.451820482688
!MRCI expec <1.4|QMRR|1.4> -22.737055475962
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 6 12.12 700 1000 520 2100 2140 7100
GEOM BASIS MCVARS RHF MCSCF MRCI
PROGRAMS * TOTAL MRCI CASSCF HF INT
CPU TIMES * 227.28 40.87 12.20 8.51 165.44
REAL TIME * 527.30 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING EX(1) = -150.10173780 AU
SETTING QMXXZZ(1) = 0.45182048 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Singlet
Number of electrons: 16
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 24 conf 36 CSFs
N elec internal: 266 conf 336 CSFs
N-1 el internal: 488 conf 988 CSFs
N-2 el internal: 456 conf 1872 CSFs
Number of electrons in valence space: 12
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core 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: 368 ( 63 45 45 31 63 45 45 31 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -149.69389813
Number of blocks in overlap matrix: 18 Smallest eigenvalue: 0.51D-01
Number of N-2 electron functions: 64
Number of N-1 electron functions: 988
Number of internal configurations: 36
Number of singly external configurations: 45364
Number of doubly external configurations: 551360
Total number of contracted configurations: 596760
Total number of uncontracted configurations: 16059992
Diagonal Coupling coefficients finished. Storage: 47554 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 250394 words, CPU-time: 0.01 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 -149.69389813 0.00000000 -0.40711233 0.39D-01 0.46D-01 0.04
2 1 1 1.07249336 -0.37622001 -150.07011814 -0.37622001 -0.00590864 0.11D-02 0.45D-03 3.47
3 1 1 1.07335482 -0.38172067 -150.07561880 -0.00550066 -0.00049033 0.14D-03 0.28D-04 7.39
4 1 1 1.07450182 -0.38212189 -150.07602003 -0.00040123 -0.00006279 0.19D-04 0.33D-05 10.90
5 1 1 1.07513185 -0.38218036 -150.07607850 -0.00005847 -0.00000816 0.26D-05 0.35D-06 14.34
6 1 1 1.07529085 -0.38218819 -150.07608632 -0.00000783 -0.00000129 0.44D-06 0.42D-07 18.17
7 1 1 1.07530600 -0.38218930 -150.07608743 -0.00000111 -0.00000017 0.56D-07 0.73D-08 21.72
8 1 1 1.07530742 -0.38218945 -150.07608758 -0.00000015 -0.00000002 0.76D-08 0.95D-09 25.27
9 1 1 1.07530957 -0.38218947 -150.07608760 -0.00000002 -0.00000000 0.11D-08 0.12D-09 28.73
10 1 1 1.07531100 -0.38218947 -150.07608761 -0.00000000 -0.00000000 0.15D-09 0.18D-10 32.16
11 1 1 1.07531143 -0.38218947 -150.07608761 -0.00000000 -0.00000000 0.26D-10 0.26D-11 35.69
12 1 1 1.07531159 -0.38218947 -150.07608761 -0.00000000 -0.00000000 0.37D-11 0.43D-12 39.12
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.0%
S 0.0% 0.8%
P 0.1% 1.6% 13.5%
Initialization: 0.1%
Other: 83.9%
Total CPU: 39.1 seconds
=====================================
Wavefunction saved on 7110.2
Reference coefficients greater than 0.0500000
=============================================
222220/\ 0.8812911
22/\2022 -0.3043504
202222/\ -0.1368002
2/2\2/\2 -0.1076369
2/\22/2\ -0.1076369
20/\2222 0.0895902
2/2/2\\2 -0.0617419
2//22\2\ -0.0617419
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.96377596 (fixed) 0.96434590 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00118308 0.00000000 -0.00041999
Singles 0.03327279 -0.11131667 -0.11520998
Pairs 0.04212789 -0.27087280 -0.26655950
Total 1.07658376 -0.38218947 -0.38218947
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -149.69389813
Nuclear energy 22.57822767
Kinetic energy 149.71012814
One electron energy -250.93518128
Two electron energy 78.28086601
Virial quotient -1.00244445
Correlation energy -0.38218947
!MRCI STATE 1.4 Energy -150.076087605642
Properties without orbital relaxation:
!MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -150.10535711 (Davidson, fixed reference)
Cluster corrected energies -150.10487090 (Davidson, relaxed reference)
Cluster corrected energies -150.10176797 (Pople, fixed reference)
Cluster corrected energies -150.10131962 (Pople, relaxed reference)
!MRCI expec <1.4|QMXX|1.4> -0.168455032545
!MRCI expec <1.4|QMYY|1.4> -0.168452946977
!MRCI expec <1.4|QMZZ|1.4> 0.336907979523
!MRCI expec <1.4|QMRR|1.4> -22.786749720664
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 7 17.62 700 1000 520 2100 2140 7100 7110
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI
PROGRAMS * TOTAL MRCI MRCI CASSCF HF INT
CPU TIMES * 266.49 39.20 40.87 12.20 8.51 165.44
REAL TIME * 571.75 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING EA4(1) = -150.07608761 AU
SETTING QMA4ZZ(1) = 0.33690798 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 16
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 50 conf 60 CSFs
N elec internal: 266 conf 336 CSFs
N-1 el internal: 504 conf 1008 CSFs
N-2 el internal: 736 conf 2448 CSFs
Number of electrons in valence space: 12
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core 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: 368 ( 63 45 45 31 63 45 45 31 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -149.69389813
Number of blocks in overlap matrix: 21 Smallest eigenvalue: 0.51D-01
Number of N-2 electron functions: 64
Number of N-1 electron functions: 1008
Number of internal configurations: 60
Number of singly external configurations: 46752
Number of doubly external configurations: 551360
Total number of contracted configurations: 598172
Total number of uncontracted configurations: 20866140
Diagonal Coupling coefficients finished. Storage: 54625 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 250613 words, CPU-time: 0.01 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 -149.69389813 -0.00000000 -0.40534984 0.38D-01 0.46D-01 0.06
2 1 1 1.07213030 -0.37630517 -150.07020330 -0.37630517 -0.00582242 0.11D-02 0.43D-03 3.67
3 1 1 1.07321452 -0.38169591 -150.07559404 -0.00539074 -0.00052805 0.15D-03 0.28D-04 7.22
4 1 1 1.07445280 -0.38212370 -150.07602184 -0.00042780 -0.00006331 0.19D-04 0.35D-05 10.69
5 1 1 1.07512599 -0.38218357 -150.07608170 -0.00005986 -0.00000810 0.26D-05 0.35D-06 14.53
6 1 1 1.07528838 -0.38219126 -150.07608939 -0.00000769 -0.00000124 0.42D-06 0.41D-07 18.04
7 1 1 1.07530609 -0.38219232 -150.07609046 -0.00000107 -0.00000017 0.55D-07 0.67D-08 21.56
8 1 1 1.07530932 -0.38219247 -150.07609060 -0.00000015 -0.00000002 0.75D-08 0.94D-09 25.14
9 1 1 1.07531202 -0.38219249 -150.07609062 -0.00000002 -0.00000000 0.11D-08 0.12D-09 28.62
10 1 1 1.07531350 -0.38219249 -150.07609063 -0.00000000 -0.00000000 0.15D-09 0.18D-10 32.20
11 1 1 1.07531391 -0.38219249 -150.07609063 -0.00000000 -0.00000000 0.25D-10 0.25D-11 35.73
12 1 1 1.07531406 -0.38219249 -150.07609063 -0.00000000 -0.00000000 0.36D-11 0.42D-12 39.30
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.0%
S 0.0% 0.9%
P 0.1% 1.8% 13.4%
Initialization: 0.2%
Other: 83.8%
Total CPU: 39.3 seconds
=====================================
Wavefunction saved on 7111.2
Reference coefficients greater than 0.0500000
=============================================
22222020 0.6231668
22222002 -0.6231658
22202022 -0.2152074
22022022 0.2152071
2/2\2/2\ 0.1076373
2/\22/\2 -0.1076371
20222220 -0.0967321
20222202 0.0967319
20202222 0.0633501
20022222 -0.0633499
2/2/2\2\ 0.0617426
2//22\\2 -0.0617425
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.96377483 (fixed) 0.96434479 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00118311 -0.00000000 -0.00042001
Singles 0.03327537 -0.11131986 -0.11521368
Pairs 0.04212779 -0.27087263 -0.26655881
Total 1.07658627 -0.38219249 -0.38219249
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -149.69389813
Nuclear energy 22.57822767
Kinetic energy 149.71012500
One electron energy -250.93517190
Two electron energy 78.28085360
Virial quotient -1.00244449
Correlation energy -0.38219249
!MRCI STATE 1.1 Energy -150.076090626574
Properties without orbital relaxation:
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -150.10536132 (Davidson, fixed reference)
Cluster corrected energies -150.10487509 (Davidson, relaxed reference)
Cluster corrected energies -150.10177208 (Pople, fixed reference)
Cluster corrected energies -150.10132371 (Pople, relaxed reference)
!MRCI expec <1.1|QMXX|1.1> -0.168463531692
!MRCI expec <1.1|QMYY|1.1> -0.168458798957
!MRCI expec <1.1|QMZZ|1.1> 0.336922330649
!MRCI expec <1.1|QMRR|1.1> -22.786744809137
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 8 22.94 700 1000 520 2100 2140 7100 7110 7111
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL MRCI MRCI MRCI CASSCF HF INT
CPU TIMES * 305.86 39.36 39.20 40.87 12.20 8.51 165.44
REAL TIME * 615.47 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING QMA1ZZ(1) = 0.33692233 AU
SETTING EA1(1) = -150.07609063 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 16
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 50 conf 60 CSFs
N elec internal: 266 conf 336 CSFs
N-1 el internal: 504 conf 1008 CSFs
N-2 el internal: 736 conf 2448 CSFs
Number of electrons in valence space: 12
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core 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: 368 ( 63 45 45 31 63 45 45 31 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -149.68209561
1 -149.69389813
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.44D-01
Number of N-2 electron functions: 64
Number of N-1 electron functions: 1008
Number of internal configurations: 60
Number of singly external configurations: 46752
Number of doubly external configurations: 551360
Total number of contracted configurations: 598172
Total number of uncontracted configurations: 20866140
Diagonal Coupling coefficients finished. Storage: 54635 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 250613 words, CPU-time: 0.01 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 -149.68209561 0.00000000 -0.40137125 0.36D-01 0.46D-01 0.05
2 1 1 1.07081264 -0.37342330 -150.05551891 -0.37342330 -0.00559625 0.11D-02 0.42D-03 3.61
3 1 1 1.07193097 -0.37865975 -150.06075536 -0.00523644 -0.00050057 0.14D-03 0.28D-04 7.15
4 1 1 1.07313162 -0.37906770 -150.06116331 -0.00040796 -0.00006416 0.20D-04 0.36D-05 11.03
5 1 1 1.07378700 -0.37912758 -150.06122319 -0.00005988 -0.00000851 0.27D-05 0.37D-06 14.79
6 1 1 1.07395162 -0.37913569 -150.06123130 -0.00000811 -0.00000132 0.46D-06 0.45D-07 18.46
7 1 1 1.07397022 -0.37913683 -150.06123244 -0.00000114 -0.00000018 0.62D-07 0.72D-08 21.99
8 1 1 1.07397453 -0.37913699 -150.06123260 -0.00000016 -0.00000003 0.83D-08 0.10D-08 25.50
9 1 1 1.07397777 -0.37913701 -150.06123262 -0.00000002 -0.00000000 0.12D-08 0.13D-09 29.06
10 1 1 1.07397937 -0.37913701 -150.06123262 -0.00000000 -0.00000000 0.19D-09 0.21D-10 33.08
11 1 1 1.07397986 -0.37913701 -150.06123262 -0.00000000 -0.00000000 0.31D-10 0.32D-11 36.91
12 1 1 1.07398003 -0.37913701 -150.06123262 -0.00000000 -0.00000000 0.46D-11 0.53D-12 41.04
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.1%
S 0.0% 0.9%
P 0.1% 1.7% 13.9%
Initialization: 0.1%
Other: 83.2%
Total CPU: 41.0 seconds
=====================================
Wavefunction saved on 7120.2
Reference coefficients greater than 0.0500000
=============================================
22222020 0.6093310
22222002 0.6093282
22202022 -0.2497808
22022022 -0.2497800
2/2\2/2\ 0.1044573
2/\22/\2 0.1044568
20222220 -0.0968319
20222202 -0.0968314
20202222 0.0676569
20022222 0.0676567
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.96449342 (fixed) 0.96494353 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00093356 0.00000000 -0.00032926
Singles 0.03143112 -0.10546767 -0.10919654
Pairs 0.04261797 -0.27366935 -0.26961122
Total 1.07498266 -0.37913701 -0.37913701
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -149.68209561
Nuclear energy 22.57822767
Kinetic energy 149.74445787
One electron energy -250.93994304
Two electron energy 78.30048275
Virial quotient -1.00211544
Correlation energy -0.37913701
!MRCI STATE 2.1 Energy -150.061232623434
Properties without orbital relaxation:
!MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -150.08966132 (Davidson, fixed reference)
Cluster corrected energies -150.08928119 (Davidson, relaxed reference)
Cluster corrected energies -150.08614824 (Pople, fixed reference)
Cluster corrected energies -150.08579839 (Pople, relaxed reference)
!MRCI expec <2.1|QMXX|2.1> -0.134881498995
!MRCI expec <2.1|QMYY|2.1> -0.134871473666
!MRCI expec <2.1|QMZZ|2.1> 0.269752972662
!MRCI expec <2.1|QMRR|2.1> -22.816337512770
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 9 28.27 700 1000 520 2100 2140 7100 7110 7111 7120
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI MRCI MRCI
PROGRAMS * TOTAL MRCI MRCI MRCI MRCI CASSCF HF INT
CPU TIMES * 346.96 41.10 39.36 39.20 40.87 12.20 8.51 165.44
REAL TIME * 660.71 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING EB(1) = -150.06123262 AU
SETTING QMBBZZ(1) = 0.26975297 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
Ket wavefunction restored from record 7110.2 to file 8
Bra wavefunction restored from record 7120.2 to file 7
!MRCI trans <1.1|QMXY|1.4> -1.082440920747
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 9 28.27 700 1000 520 2100 2140 7100 7110 7111 7120
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI MRCI MRCI
PROGRAMS * TOTAL MRCI MRCI MRCI MRCI MRCI CASSCF HF INT
CPU TIMES * 347.03 0.07 41.10 39.36 39.20 40.87 12.20 8.51 165.44
REAL TIME * 660.88 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING QMBAXY(1) = -1.08244092 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
Ket wavefunction restored from record 7111.2 to file 8
Bra wavefunction restored from record 7120.2 to file 7
!MRCI overlap <1.1||1.1> 0.000003043003
!MRCI expec <1.1|QMXX|1.1> -1.082413156124
!MRCI expec <1.1|QMYY|1.1> 1.082411709442
!MRCI expec <1.1|QMZZ|1.1> 0.000001446683
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1780.96 500 610 700 900 950 970 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 9 28.27 700 1000 520 2100 2140 7100 7110 7111 7120
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI MRCI MRCI
PROGRAMS * TOTAL MRCI MRCI MRCI MRCI MRCI MRCI CASSCF HF INT
CPU TIMES * 347.12 0.08 0.07 41.10 39.36 39.20 40.87 12.20 8.51 165.44
REAL TIME * 660.98 SEC
DISK USED * 5.39 GB
**********************************************************************************************************************************
SETTING QMBAXX(1) = -1.08241316 AU
SETTING QMBAYY(1) = 1.08241171 AU
SETTING QMBAZZ(1) = 1.44668266D-06 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
Modified from original SEWARD code by Alexander Mitrushchenkov
Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004
The following spin-orbit components are calculated:
Operator Symmetry
LSZ 4
Yuan Li
Sep 16, 2020, 1:40:05 PM9/16/20
to molpro-user
Hi,
Actually, I have similar problem with Molpro version 2019.2. I was trying to calculate the dipole transition matrix elements between the valence excited and core excited states:
{ MRCI
TRANS,7160.2,7260.2,biorth,ov;
TRANH,0;
}
The calculation seems to get stuck or stop here. Only after I killed the job, I got an additional print out like:~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
=============================================================================
| Orbitals are different, transformation to biorthogonal orbitals is used |
=============================================================================
PROGRAM * CITRA (MRCI wavefunction orbital transformation) Author : A.O.Mitrushenkov, 2005
Version with bi-normalized virtual orbitals
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~I tried to increase the memory in the input, however it didn't work out. Any assistance would be appreciated.
With best regards,
Yuan
Nayla el kork
May 10, 2021, 2:36:24 AM5/10/21
to molpro-user
Hello,
I have the same issue with SEWLS spin-orbit calculation, it just stops as per below, with no error given.
Anyone can help, please?
*** ********* Spin-Orbit-Matrix-Elements*********
*** ******Triplet-First Pi_2/First Segma/ Spin-Orbit Matrix Element**********
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
******************************
*** Spin-orbit calculation ***
******************************
Spin-orbit matrix elements
==========================
1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
Modified from original SEWARD code by Alexander Mitrushchenkov
Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004
The following spin-orbit components are calculated:
Operator Symmetry
LSX 3
LSY 2
LSZ 4
Integral cutoff: 0.10E-09
Nayla el kork
May 16, 2021, 2:01:32 AM5/16/21
to molpro-user
Hello All,
I have repeated the calculation above for two different cases:
One with all the core orbitals as closed:
ci,NOCHECK;
occ,11,4,4,1;
closed,3,0,0,0;
core,3,0,0,0;
occ,11,4,4,1;
closed,3,0,0,0;
core,3,0,0,0;
In this case, spin-orbit coupling was calculated.
One with an opened core orbital:
occ,11,4,4,1;
closed,3,0,0,0;
core,2,0,0,0;
closed,3,0,0,0;
core,2,0,0,0;
In this case, the program stopped at the spin-orbit coupling section.
My question is:
Did it stop because MOLPRO can't calculate the spin-orbit coupling when opening a closed orbital? or is it simply a disk space issue ( The program does take much extra time to do the CI calculations with the extra open shell)? If it's the former case, is there any alternative solution ? The problem is that the program stops without any comment, so it's hard to really guess what the issue is.
Sincerely,
Nayla
Milan Ončák
Jul 28, 2022, 4:51:47 AM7/28/22
to molpro-user
Dear all,
I had the same problem in Molpro 2012.1. It seems that too much memory stops the calculation. Normally, you can solve this by running the MRCI calculation in one file with any amount of memory you need, saving the CI wave function and run the spin-orbit coupling calculation in a separate file with, e.g., "memory,200,M", which is about the limit that works for me. If you do need more memory, it seems that you can still make the job run by lowering the number of processors to 2. This also seems to be a solution to the following error message:
? Error
? CILSDPS 1 PAGE ERROR
? The problem occurs in CILSDPS
? CILSDPS 1 PAGE ERROR
? The problem occurs in CILSDPS
Best regards,
Milan
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