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CASPT3/Data/archive/acrolein_cas6pt3_avtz_S0min_sa4_3As_triplet.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1203738/molpro.6lAVxnElW0/
Global scratch directory : /state/partition1/1203738/molpro.6lAVxnElW0/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1203738/molpro.6lAVxnElW0/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 1A'',2A'',3A'' calculation
memory,2000,m
file,2,acrolein_sa4cas6_avtz_3as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
8
CC3/aug-cc-pVTZ S0 optimised geometry
C -1.11645072 -0.68348783 0.00000000
C 1.20647847 0.83714564 0.00000000
C 3.46831059 -0.28872636 0.00000000
O -3.23666415 0.19187203 0.00000000
H -0.80613858 -2.74747338 0.00000000
H 0.98699813 2.86613511 0.00000000
H 5.20930864 0.77443560 0.00000000
H 3.60951559 -2.33000749 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,13,5
closed,12,0
wf,30,1,0
wf,30,2,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,30,1,0}
{RS3,shift=0.3
wf,30,2,2}
{RS3,shift=0.3
wf,30,2,2
state,1,2}
{RS3,shift=0.3
wf,30,2,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,30,1,0}
{RS3,shift=0.3,ipea=0.25
wf,30,2,2}
{RS3,shift=0.3,ipea=0.25
wf,30,2,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,30,2,2
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 1A'',2A'',3A'' calcu
64 bit serial version DATE: 12-Mar-22 TIME: 22:51:35
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 2000 MW
Total memory per node: 2000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 2000.0 MW
Permanent file 2 acrolein_sa4cas6_avtz_3as.wfu assigned. Implementation=df Size= 35.78 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_JOULE = 0.00000000
_PLANCK = 0.00000000
_ENULL = 0.00000000
_AMU2AU = 1822.88839000
_EV = 0.03674932
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_HERTZ = 0.00000000
_HZ = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 30.00000000
_PROGRAM = NEVPT2
_DMX_SCF = 1.47962598
_DMY_SCF = -0.34555898
_DMZ_SCF = 0.00000000
_HOMO = 2.20000000
_EHOMO = -0.40189805
_LUMO = 14.10000000
_ELUMO = 0.02442381
_ENERGC = -191.24925605
_ENERGU = -191.18936009
_ENERGY = -191.25261494
_ENERGY_METHOD = NEVPT2
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -190.71317375
_ENUC = 103.18865130
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2144.20000000
_STATUS = -1.00000000
_TROV = 1.00000000
_HMAT = -191.16984579
_VERSION = 0.20190010D+07
_DATE = 11-Sep-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/ACROLEIN/molpro.xml
_PGROUP = Cs
_TIME = 22:06:16
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -9.15602171 -9.15602171 -9.15602171 -9.15602171
_DMY_CC(1:4) = 0.65387398 0.65387398 0.65387398 0.65387398
_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062
_DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522
_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.02
REAL TIME * 0.23 SEC
DISK USED * 47.26 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -1.116450720 -0.683487830 0.000000000
2 C 6.00 1.206478470 0.837145640 0.000000000
3 C 6.00 3.468310590 -0.288726360 0.000000000
4 O 8.00 -3.236664150 0.191872030 0.000000000
5 H 1.00 -0.806138580 -2.747473380 0.000000000
6 H 1.00 0.986998130 2.866135110 0.000000000
7 H 1.00 5.209308640 0.774435600 0.000000000
8 H 1.00 3.609515590 -2.330007490 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786
( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497)
3-7 2.039947932 3-8 2.046159208
( 1.079493957) ( 1.082780823)
Bond angles
1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093
2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691
7-3-8 117.45372679
NUCLEAR CHARGE: 30
NUMBER OF PRIMITIVE AOS: 376
NUMBER OF SYMMETRY AOS: 332
NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
NUCLEAR REPULSION ENERGY 103.18865130
Eigenvalues of metric
1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04
2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-02 0.698E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1909.195 MB (compressed) written to integral file ( 57.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.44 SEC, REAL TIME: 6.57 SEC
SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.67 SEC, REAL TIME: 5.09 SEC
FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1714.30 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 24.54 24.40 0.02
REAL TIME * 30.08 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
Number of closed-shell orbitals: 12 ( 12 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 100 (200 determinants, 400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
Number of states: 3
Number of CSFs: 99 (125 determinants, 225 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 2670 ( 12 closed/active, 2052 closed/virtual, 0 active/active, 606 active/virtual )
Total number of variables: 3245
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 2 4 0 -190.71317375 -190.71317375 -0.00000000 0.00000000 0.00000000 0.00000000 0.20E-10 5.09
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-11)
Final energy: -190.71317375
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99836
2.1 2.00000 0.00000 1 1 s 1.00066
3.1 2.00000 0.00000 2 1 s 0.99611
4.1 2.00000 0.00000 3 1 s 0.99620
5.1 2.00000 0.00000 1 2 s 0.40492 4 2 s 0.83270
6.1 2.00000 0.00000 1 2 s 0.26162 2 2 s 0.64521 3 2 s 0.54052
7.1 2.00000 0.00000 1 2 s -0.55775 2 1 px 0.31986 3 2 s 0.50715 4 2 s 0.33645
4 1 px -0.25713 5 1 s -0.27749 7 1 s 0.28300
8.1 2.00000 0.00000 1 2 s -0.28921 1 1 py 0.27637 2 2 s 0.43215 3 2 s -0.30818
5 1 s -0.36473 6 1 s 0.40647 8 1 s -0.30808
9.1 2.00000 0.00000 1 1 px -0.41851 1 1 py 0.30252 2 1 py 0.25346 4 1 px 0.60715
5 1 s -0.33320
10.1 2.00000 0.00000 1 1 py 0.46795 2 1 px -0.40476 3 1 py -0.42424 5 1 s -0.41344
8 1 s 0.44401 8 3 s -0.25607
11.1 2.00000 0.00000 2 1 px 0.39316 2 1 py -0.33745 3 1 px -0.61016 6 1 s -0.32046
7 1 s -0.52247
12.1 2.00000 0.00000 2 1 py -0.42196 3 1 py 0.48479 6 1 s -0.51469 6 3 s 0.25515
7 1 s 0.42668 8 1 s -0.53263
13.1 1.00000 0.00000 4 1 px 0.35924 4 1 py 0.87043 5 1 s 0.28085 6 3 s 0.34702
7 3 s -0.25334
1.2 1.00000 0.00000 1 1 pz 0.42242 4 1 pz 0.79640
2.2 1.00000 0.00000 2 1 pz 0.59751 3 1 pz 0.51341 4 1 pz -0.28520
3.2 1.00000 0.00000 1 1 pz -0.63177 3 1 pz 0.58490 4 1 pz 0.44935
4.2 1.00000 0.00000 1 4 pz 1.38595 2 1 pz -0.27375 2 4 pz -0.53154 3 4 pz 0.54431
4 4 pz -0.25567
5.2 1.00000 0.00000 1 1 pz 0.62923 1 4 pz -0.31771 2 1 pz -0.69664 3 1 pz 0.54311
4 1 pz -0.27694
CI Coefficients of symmetry 1
=============================
2 22000 0.87159820
2 b2a00 0.20963076
2 a2b00 -0.20963076
2 2ab00 0.18422602
2 2ba00 -0.18422602
2 02200 -0.11841049
2 20b0a 0.09573224
2 20a0b -0.09573224
2 20002 -0.09550989
2 b200a -0.07930513
2 a200b 0.07930513
2 20200 -0.07739636
2 02a0b 0.06614523
2 02b0a -0.06614523
Energy: -190.87657113
CI Coefficients of symmetry 2
=============================
a 22a00 0.95136734 0.03769861 0.00175679
a 220a0 -0.01601478 0.36291583 0.90134492
a 2200a -0.14993306 0.61018191 -0.25783382
a 2a200 0.06913318 0.59462865 -0.25250979
a 2a002 -0.00887105 -0.20859765 0.05148404
a 2ba0a 0.09314961 0.15852754 -0.04510948
a 2ab0a -0.15059156 -0.11602372 0.04676524
a 2020a 0.07277308 -0.14067412 0.05086238
a 20a02 -0.12066801 0.01918155 -0.00946301
a 202a0 0.01488383 -0.08422608 -0.11859199
a 200a2 -0.00179613 -0.00838502 -0.08660566
a a2200 -0.05266720 0.06925958 -0.04696330
a 2baa0 0.01771621 0.06561607 0.03880664
a 2a0ab -0.00714649 -0.06418201 -0.00068618
a 20aab -0.03325786 0.01453291 0.06054802
a 20baa -0.00417736 -0.01301714 -0.06050977
a 2aa0b 0.05921685 0.00442841 -0.01709107
a 2a0ba 0.00806796 0.05884821 -0.00058599
a ba20a -0.00701198 -0.05817585 0.02084571
a 022a0 0.00052404 -0.01823789 -0.05505476
Energy: -190.75717553 -190.63133681 -190.58761153
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -190.876571133213
Nuclear energy 103.18865130
Kinetic energy 191.15735442
One electron energy -463.74027389
Two electron energy 169.67505146
Virial ratio 1.99853114
!MCSCF STATE 1.1 Dipole moment 1.11831216 -0.26809346 0.00000000
Dipole moment /Debye 2.84227982 -0.68138097 0.00000000
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -190.757175526116
Nuclear energy 103.18865130
Kinetic energy 191.07471089
One electron energy -463.27026773
Two electron energy 169.32444090
Virial ratio 1.99833816
!MCSCF STATE 1.2 Dipole moment 0.29248696 -0.19142754 0.00000000
Dipole moment /Debye 0.74337902 -0.48652840 0.00000000
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -190.631336814555
Nuclear energy 103.18865130
Kinetic energy 191.22737799
One electron energy -462.85031357
Two electron energy 169.03032546
Virial ratio 1.99688308
!MCSCF STATE 2.2 Dipole moment 0.32194903 -0.11393751 0.00000000
Dipole moment /Debye 0.81825921 -0.28958130 0.00000000
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -190.587611526237
Nuclear energy 103.18865130
Kinetic energy 189.70799296
One electron energy -458.20293720
Two electron energy 164.42667437
Virial ratio 2.00463670
!MCSCF STATE 3.2 Dipole moment 0.43117810 0.80841101 0.00000000
Dipole moment /Debye 1.09587363 2.05464126 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMX|1.1> 1.118312159967 au = 2.842279819528 Debye
!MCSCF expec <1.2|DMX|1.2> 0.292486963588 au = 0.743379016915 Debye
!MCSCF expec <2.2|DMX|2.2> 0.321949026706 au = 0.818259207295 Debye
!MCSCF expec <3.2|DMX|3.2> 0.431178097899 au = 1.095873630058 Debye
!MCSCF expec <1.1|DMY|1.1> -0.268093459355 au = -0.681380974429 Debye
!MCSCF expec <1.2|DMY|1.2> -0.191427536065 au = -0.486528397112 Debye
!MCSCF expec <2.2|DMY|2.2> -0.113937511107 au = -0.289581299479 Debye
!MCSCF expec <3.2|DMY|3.2> 0.808411012860 au = 2.054641262065 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.67492 4 1 s 0.99836
2.1 2.00000 -11.33275 1 1 s 1.00066
3.1 2.00000 -11.26146 2 1 s 0.99611
4.1 2.00000 -11.25279 3 1 s 0.99620
5.1 2.00000 -1.47368 1 2 s 0.40492 4 2 s 0.83270
6.1 2.00000 -1.09085 1 2 s 0.26162 2 2 s 0.64521 3 2 s 0.54052
7.1 2.00000 -0.90224 1 2 s -0.55775 2 1 px 0.31986 3 2 s 0.50715 4 2 s 0.33645
4 1 px -0.25713 5 1 s -0.27749 7 1 s 0.28300
8.1 2.00000 -0.80237 1 2 s -0.28921 1 1 py 0.27637 2 2 s 0.43215 3 2 s -0.30818
5 1 s -0.36473 6 1 s 0.40647 8 1 s -0.30808
9.1 2.00000 -0.72656 1 1 px -0.41851 1 1 py 0.30252 2 1 py 0.25346 4 1 px 0.60715
5 1 s -0.33320
10.1 2.00000 -0.65947 1 1 py 0.46795 2 1 px -0.40476 3 1 py -0.42424 5 1 s -0.41344
8 1 s 0.44401 8 3 s -0.25607
11.1 2.00000 -0.62277 2 1 px 0.39316 2 1 py -0.33745 3 1 px -0.61016 6 1 s -0.32046
7 1 s -0.52247
12.1 2.00000 -0.55284 2 1 py -0.42196 3 1 py 0.48479 6 1 s -0.51469 6 3 s 0.25515
7 1 s 0.42668 8 1 s -0.53263
13.1 1.24980 -0.34933 4 1 px 0.35924 4 1 py 0.87043 5 1 s 0.28085 6 3 s 0.34702
7 3 s -0.25334
1.2 1.94871 -0.62933 1 1 pz 0.42242 4 1 pz 0.79640
2.2 1.77492 -0.38654 2 1 pz 0.59751 3 1 pz 0.51341 4 1 pz -0.28520
3.2 0.56403 -0.02067 1 1 pz -0.63177 3 1 pz 0.58490 4 1 pz 0.44935
4.2 0.25604 0.07367 1 4 pz 1.38595 2 1 pz -0.27375 2 4 pz -0.53154 3 4 pz 0.54431
4 4 pz -0.25567
5.2 0.20650 0.19886 1 1 pz 0.62923 1 4 pz -0.31771 2 1 pz -0.69664 3 1 pz 0.54311
4 1 pz -0.27694
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2 22000 0.87159820
2 b2a00 0.20963076
2 a2b00 -0.20963076
2 2ab00 0.18422602
2 2ba00 -0.18422602
2 02200 -0.11841049
2 20a0b -0.09573224
2 20b0a 0.09573224
2 20002 -0.09550989
2 b200a -0.07930513
2 a200b 0.07930513
2 20200 -0.07739636
2 02a0b 0.06614523
2 02b0a -0.06614523
Energy: -190.87657113
CI Coefficients of symmetry 2
=============================
a 22a00 0.95136734 0.03769861 0.00175679
a 220a0 -0.01601478 0.36291583 0.90134492
a 2200a -0.14993306 0.61018191 -0.25783382
a 2a200 0.06913318 0.59462865 -0.25250979
a 2a002 -0.00887105 -0.20859765 0.05148404
a 2ba0a 0.09314961 0.15852754 -0.04510948
a 2ab0a -0.15059156 -0.11602372 0.04676524
a 2020a 0.07277308 -0.14067412 0.05086238
a 20a02 -0.12066801 0.01918155 -0.00946301
a 202a0 0.01488383 -0.08422608 -0.11859199
a 200a2 -0.00179613 -0.00838502 -0.08660566
a a2200 -0.05266720 0.06925958 -0.04696330
a 2baa0 0.01771621 0.06561607 0.03880664
a 2a0ab -0.00714649 -0.06418201 -0.00068618
a 20aab -0.03325786 0.01453291 0.06054802
a 20baa -0.00417736 -0.01301714 -0.06050977
a 2aa0b 0.05921685 0.00442841 -0.01709107
a 2a0ba 0.00806796 0.05884821 -0.00058599
a ba20a -0.00701198 -0.05817585 0.02084571
a 022a0 0.00052404 -0.01823789 -0.05505476
Energy: -190.75717553 -190.63133681 -190.58761153
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 33.74 9.19 24.40 0.02
REAL TIME * 40.15 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 90 conf 100 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 4338 conf 19202 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.87657113
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4740
Number of singly external configurations: 2409498
Number of doubly external configurations: 3291666
Total number of contracted configurations: 5705904
Total number of uncontracted configurations: 347657202
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.85D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -15.53078456
Zeroth-order total energy: -116.28519330
First-order energy: -74.59137783
Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 367202 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04642410 -0.01392723 -190.89049836 -0.01392723 -0.62981725 0.46D-01 0.12D+00 2.51
2 1 1 1.16339916 -0.66819812 -191.54476925 -0.65427089 0.00373798 0.69D-03 0.25D-03 7.25
3 1 1 1.15993839 -0.66894043 -191.54551157 -0.00074232 -0.00127187 0.23D-04 0.47D-05 12.01
4 1 1 1.16016085 -0.66904798 -191.54561911 -0.00010755 0.00014752 0.11D-05 0.17D-06 16.76
5 1 1 1.16015379 -0.66904744 -191.54561858 0.00000054 -0.00003571 0.59D-07 0.78D-08 21.50
6 1 1 1.16015438 -0.66904770 -191.54561883 -0.00000025 0.00000623 0.37D-08 0.42D-09 26.21
Energies without level shift correction:
6 1 1 1.16015438 -0.62100138 -191.49757252
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00309669 0.00141387
Space S -0.10832916 0.04266264
Space P -0.50957553 0.11607787
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.0%
S 5.7% 3.4%
P 0.4% 78.1% 2.7%
Initialization: 7.5%
Other: 1.2%
Total CPU: 26.2 seconds
=====================================
gnormi= 1.00141387 gnorms= 0.04266264 gnormp= 0.11607787 gnorm= 1.16015438
ecorri= -0.00309669 ecorrs= -0.10832916 ecorrp= -0.50957553 ecorr= -0.66904770
Reference coefficients greater than 0.0500000
=============================================
22222222222000 0.8715982
222222222/2\00 -0.2964627
2222222222/\00 0.2605350
22222222220/0\ -0.1353861
22222222202200 -0.1184103
222222222/200\ 0.1121544
22222222220002 -0.0955096
22222222202/0\ 0.0935432
22222222220200 -0.0773967
222222222//\0\ 0.0508657
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00141387 -0.00309669 0.66237335
Singles 0.04266264 -0.10832792 -0.23341964
Pairs 0.11607787 -0.50957511 -1.09800140
Total 1.16015438 -0.62099972 -0.66904770
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.87657113
Nuclear energy 103.18865130
Kinetic energy 191.21579130
One electron energy -462.95689806
Two electron energy 168.22262794
Virial quotient -1.00172490
Correlation energy -0.66904770
!RSPT2 STATE 1.1 Energy -191.545618829902
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.01670014 -0.23836206 0.00000000
Dipole moment /Debye 2.58402475 -0.60581624 0.00000000
!RSPT expec <1.1|H|1.1> -191.469399142212
Correlation energy -0.68777115
!RSPT3 STATE 1.1 Energy -191.564342284359
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 104.27 70.54 9.19 24.40 0.02
REAL TIME * 112.88 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
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: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -15.29231243
Zeroth-order total energy: -116.04672117
First-order energy: -74.71045435
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04820558 -0.01446168 -190.77163720 -0.01446168 -0.62694400 0.48D-01 0.12D+00 0.87
2 1 1 1.16956536 -0.67294216 -191.43011769 -0.65848049 0.00224383 0.25D-03 0.13D-03 7.27
3 1 1 1.16620372 -0.67261455 -191.42979007 0.00032762 -0.00041582 0.32D-05 0.79D-06 13.60
4 1 1 1.16636554 -0.67266854 -191.42984407 -0.00005400 0.00002360 0.64D-07 0.14D-07 19.94
5 1 1 1.16635756 -0.67266624 -191.42984177 0.00000230 -0.00000391 0.17D-08 0.26D-09 26.27
6 1 1 1.16635866 -0.67266656 -191.42984209 -0.00000032 0.00000034 0.57D-10 0.80D-11 32.57
7 1 1 1.16635859 -0.67266654 -191.42984207 0.00000002 -0.00000006 0.19D-11 0.24D-12 38.88
Energies without level shift correction:
7 1 1 1.16635859 -0.62275897 -191.37993449
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00385028 0.00266485
Space S -0.11240223 0.04598874
Space P -0.50650646 0.11770500
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 5.1% 5.1%
P 0.2% 85.0% 2.0%
Initialization: 0.6%
Other: 1.1%
Total CPU: 38.9 seconds
=====================================
gnormi= 1.00266485 gnorms= 0.04598874 gnormp= 0.11770500 gnorm= 1.16635859
ecorri= -0.00385028 ecorrs= -0.11240223 ecorrp= -0.50650646 ecorr= -0.67266654
Reference coefficients greater than 0.0500000
=============================================
22222222/22/00 0.9513673
22222222/2/\0/ -0.1602611
22222222/2200/ -0.1499332
22222222/20/02 -0.1206681
22222222/2020/ 0.0727731
22222222/2/200 0.0691331
22222222/2//0\ 0.0683777
22222222/2\/0/ 0.0671217
22222222//2200 -0.0526672
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00266485 -0.00385028 0.66434888
Singles 0.04598874 -0.11240223 -0.24282017
Pairs 0.11770500 -0.50650646 -1.09419525
Total 1.16635859 -0.62275897 -0.67266654
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.75717553
Nuclear energy 103.18865130
Kinetic energy 191.36850117
One electron energy -462.65990733
Two electron energy 168.04141396
Virial quotient -1.00032054
Correlation energy -0.67266654
!RSPT2 STATE 1.2 Energy -191.429842068977
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.28016617 -0.19579623 0.00000000
Dipole moment /Debye 0.71206473 -0.49763178 0.00000000
!RSPT expec <1.2|H|1.2> -191.342121959089
Correlation energy -0.68225731
!RSPT3 STATE 1.2 Energy -191.439432835569
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 199.83 95.56 70.54 9.19 24.40 0.02
REAL TIME * 211.24 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
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: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.63133681
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.88D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -15.12892669
Zeroth-order total energy: -115.88333544
First-order energy: -74.74800138
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.05961994 -0.01788598 -190.64922280 -0.01788598 -0.63235772 0.60D-01 0.12D+00 1.42
2 1 2 1.18471701 -0.68564789 -191.31698471 -0.66776191 0.00106799 0.48D-03 0.16D-03 7.78
3 1 2 1.18338895 -0.68608118 -191.31741799 -0.00043329 -0.00058280 0.60D-04 0.20D-05 14.10
4 1 2 1.18351116 -0.68613896 -191.31747578 -0.00005778 0.00002351 0.27D-05 0.40D-06 20.44
5 1 2 1.18364012 -0.68617931 -191.31751612 -0.00004034 -0.00001973 0.76D-06 0.13D-07 26.77
6 1 2 1.18363543 -0.68617808 -191.31751489 0.00000123 0.00000144 0.41D-07 0.49D-08 33.08
7 1 2 1.18365079 -0.68618272 -191.31751954 -0.00000465 -0.00000172 0.12D-07 0.20D-09 39.37
8 1 2 1.18364985 -0.68618242 -191.31751924 0.00000030 0.00000017 0.70D-09 0.75D-10 45.66
9 1 2 1.18365174 -0.68618299 -191.31751980 -0.00000057 -0.00000020 0.19D-09 0.36D-11 51.95
Energies without level shift correction:
9 1 2 1.18365174 -0.63108747 -191.26242428
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00414688 0.00359993
Space S -0.11714069 0.05947751
Space P -0.50979990 0.12057430
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.7%
S 5.0% 5.1%
P 0.2% 84.4% 1.9%
Initialization: 0.5%
Other: 1.2%
Total CPU: 51.9 seconds
=====================================
gnormi= 1.00359993 gnorms= 0.05947751 gnormp= 0.12057430 gnorm= 1.18365174
ecorri= -0.00414688 ecorrs= -0.11714069 ecorrp= -0.50979990 ecorr= -0.68618299
Reference coefficients greater than 0.0500000
=============================================
22222222/2200/ 0.6101808
22222222/2/200 0.5946276
22222222/220/0 0.3629199
22222222/2/002 -0.2085972
22222222/2\/0/ 0.1452818
22222222/2020/ -0.1406737
22222222/2/\0/ -0.1402913
22222222/202/0 -0.0842271
22222222/2/0/\ -0.0741107
22222222//2200 0.0692594
22222222/2\//0 0.0622469
22222222//\20/ 0.0506592
22222222/2/\/0 -0.0501891
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222222/22000 7.2 -0.0693943
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00359993 -0.00414687 0.67716518
Singles 0.05947751 -0.11714069 -0.25473473
Pairs 0.12057430 -0.50979991 -1.10861344
Total 1.18365174 -0.63108747 -0.68618299
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.63133681
Nuclear energy 103.18865130
Kinetic energy 191.51165756
One electron energy -462.21102636
Two electron energy 167.70485526
Virial quotient -0.99898629
Correlation energy -0.68618299
!RSPT2 STATE 2.2 Energy -191.317519804583
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.27390190 -0.06648563 0.00000000
Dipole moment /Debye 0.69614358 -0.16897856 0.00000000
!RSPT expec <2.2|H|2.2> -191.212666919354
Correlation energy -0.68809239
!RSPT3 STATE 2.2 Energy -191.319429208446
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 308.54 108.70 95.56 70.54 9.19 24.40 0.02
REAL TIME * 322.21 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.58761153
2 -190.63133681
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.50D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -18.29834609
Zeroth-order total energy: -119.05275483
First-order energy: -71.53485669
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.05646665 -0.01694000 -190.60455152 -0.01694000 -0.59554371 0.56D-01 0.10D+00 1.77
2 1 3 1.16507281 -0.66238818 -191.24999971 -0.64544819 -0.00152945 0.24D-03 0.13D-03 8.16
3 1 3 1.17038599 -0.66484007 -191.25245160 -0.00245189 -0.00035222 0.35D-05 0.73D-06 14.53
4 1 3 1.17066530 -0.66493006 -191.25254159 -0.00008999 -0.00000940 0.25D-06 0.11D-07 20.93
5 1 3 1.17068503 -0.66493614 -191.25254767 -0.00000608 -0.00000395 0.81D-08 0.13D-08 27.29
6 1 3 1.17068698 -0.66493673 -191.25254826 -0.00000059 -0.00000013 0.12D-08 0.29D-10 33.70
7 1 3 1.17068747 -0.66493688 -191.25254841 -0.00000015 -0.00000012 0.41D-10 0.69D-11 40.07
Energies without level shift correction:
7 1 3 1.17068747 -0.61373064 -191.20134217
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00709424 0.00454882
Space S -0.13722815 0.05746986
Space P -0.46940824 0.10866879
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.1%
S 4.9% 5.0%
P 0.2% 83.1% 1.9%
Initialization: 0.6%
Other: 1.1%
Total CPU: 40.1 seconds
=====================================
gnormi= 1.00454882 gnorms= 0.05746986 gnormp= 0.10866879 gnorm= 1.17068747
ecorri= -0.00709424 ecorrs= -0.13722815 ecorrp= -0.46940824 ecorr= -0.66493688
Reference coefficients greater than 0.0500000
=============================================
22222222/220/0 0.9013449
22222222/2200/ -0.2578336
22222222/2/200 -0.2525100
22222222/202/0 -0.1185922
22222222/200/2 -0.0866057
22222222/20//\ 0.0699148
22222222/022/0 -0.0550544
22222222/2/002 0.0514843
22222222/2020/ 0.0508621
22222222/2/\0/ 0.0502982
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00454882 -0.00709424 0.64956455
Singles 0.05746986 -0.13722814 -0.29735539
Pairs 0.10866879 -0.46940822 -1.01714605
Total 1.17068747 -0.61373060 -0.66493688
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.58761153
Nuclear energy 103.18865130
Kinetic energy 190.70332553
One electron energy -458.72193297
Two electron energy 164.28073326
Virial quotient -1.00287999
Correlation energy -0.66493688
!RSPT2 STATE 3.2 Energy -191.252548408274
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.52825002 0.77289619 0.00000000
Dipole moment /Debye 1.34258968 1.96437751 0.00000000
!RSPT expec <3.2|H|3.2> -191.167545682931
Correlation energy -0.67892168
!RSPT3 STATE 3.2 Energy -191.266533202076
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 405.51 96.97 108.70 95.56 70.54 9.19 24.40 0.02
REAL TIME * 421.67 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
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: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 90 conf 100 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 4338 conf 19202 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.87657113
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4740
Number of singly external configurations: 2409498
Number of doubly external configurations: 3291666
Total number of contracted configurations: 5705904
Total number of uncontracted configurations: 347657202
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.85D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -10.17464691
Zeroth-order total energy: -110.92905565
First-order energy: -79.94751549
Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 367202 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04018484 -0.01205545 -190.88862659 -0.01205545 -0.62252358 0.40D-01 0.12D+00 0.77
2 1 1 1.15782861 -0.66061648 -191.53718761 -0.64856102 0.00280362 0.45D-03 0.21D-03 5.55
3 1 1 1.15428427 -0.66104371 -191.53761484 -0.00042723 -0.00099702 0.11D-04 0.30D-05 10.32
4 1 1 1.15453246 -0.66114400 -191.53771513 -0.00010029 0.00008938 0.38D-06 0.77D-07 15.07
5 1 1 1.15451989 -0.66114097 -191.53771210 0.00000303 -0.00002147 0.15D-07 0.27D-08 19.81
6 1 1 1.15452182 -0.66114157 -191.53771271 -0.00000060 0.00000297 0.68D-09 0.10D-09 24.59
7 1 1 1.15452179 -0.66114157 -191.53771270 0.00000001 -0.00000067 0.32D-10 0.47D-11 29.33
Energies without level shift correction:
7 1 1 1.15452179 -0.61478503 -191.49135616
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00298625 0.00130861
Space S -0.10346988 0.03792966
Space P -0.50832890 0.11528352
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 6.0% 3.6%
P 0.3% 84.1% 2.9%
Initialization: 0.9%
Other: 1.3%
Total CPU: 29.3 seconds
=====================================
gnormi= 1.00130861 gnorms= 0.03792966 gnormp= 0.11528352 gnorm= 1.15452179
ecorri= -0.00298625 ecorrs= -0.10346988 ecorrp= -0.50832890 ecorr= -0.66114157
Reference coefficients greater than 0.0500000
=============================================
22222222222000 0.8715982
222222222/2\00 -0.2964627
2222222222/\00 0.2605350
22222222220/0\ -0.1353861
22222222202200 -0.1184103
222222222/200\ 0.1121544
22222222220002 -0.0955096
22222222202/0\ 0.0935432
22222222220200 -0.0773967
222222222//\0\ 0.0508657
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00130861 -0.00298625 0.65471884
Singles 0.03792966 -0.10346996 -0.22254369
Pairs 0.11528352 -0.50832893 -1.09331672
Total 1.15452179 -0.61478515 -0.66114157
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.87657113
Nuclear energy 103.18865130
Kinetic energy 191.26763244
One electron energy -463.03702796
Two electron energy 168.31066396
Virial quotient -1.00141205
Correlation energy -0.66114157
!RSPT2 STATE 1.1 Energy -191.537712698469
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.03535331 -0.24634326 0.00000000
Dipole moment /Debye 2.63143327 -0.62610110 0.00000000
!RSPT expec <1.1|H|1.1> -191.470857811931
Correlation energy -0.68611699
!RSPT3 STATE 1.1 Energy -191.562688128117
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 479.12 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02
REAL TIME * 497.35 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
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: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -10.09113260
Zeroth-order total energy: -110.84554134
First-order energy: -79.91163418
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04157247 -0.01247174 -190.76964727 -0.01247174 -0.61692347 0.42D-01 0.12D+00 0.85
2 1 1 1.16061620 -0.66044357 -191.41761910 -0.64797183 0.00191481 0.15D-03 0.10D-03 7.16
3 1 1 1.15735033 -0.66002609 -191.41720162 0.00041748 -0.00033065 0.14D-05 0.47D-06 13.47
4 1 1 1.15749385 -0.66007250 -191.41724803 -0.00004641 0.00001575 0.14D-07 0.58D-08 19.85
5 1 1 1.15748690 -0.66007045 -191.41724598 0.00000205 -0.00000227 0.22D-09 0.56D-10 26.23
6 1 1 1.15748770 -0.66007069 -191.41724622 -0.00000024 0.00000016 0.32D-11 0.11D-11 32.60
7 1 1 1.15748765 -0.66007068 -191.41724620 0.00000002 -0.00000002 0.62D-13 0.13D-13 38.94
Energies without level shift correction:
7 1 1 1.15748765 -0.61282438 -191.36999991
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00341065 0.00199187
Space S -0.10636290 0.03994583
Space P -0.50305083 0.11554995
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 5.1% 5.1%
P 0.2% 85.0% 2.0%
Initialization: 0.6%
Other: 1.1%
Total CPU: 38.9 seconds
=====================================
gnormi= 1.00199187 gnorms= 0.03994583 gnormp= 0.11554995 gnorm= 1.15748765
ecorri= -0.00341065 ecorrs= -0.10636290 ecorrp= -0.50305083 ecorr= -0.66007068
Reference coefficients greater than 0.0500000
=============================================
22222222/22/00 0.9513673
22222222/2/\0/ -0.1602611
22222222/2200/ -0.1499332
22222222/20/02 -0.1206681
22222222/2020/ 0.0727731
22222222/2/200 0.0691331
22222222/2//0\ 0.0683777
22222222/2\/0/ 0.0671217
22222222//2200 -0.0526672
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00199187 -0.00341065 0.65272348
Singles 0.03994583 -0.10636291 -0.22912612
Pairs 0.11554995 -0.50305083 -1.08366804
Total 1.15748765 -0.61282438 -0.66007068
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.75717553
Nuclear energy 103.18865130
Kinetic energy 191.38048057
One electron energy -462.71518838
Two electron energy 168.10929088
Virial quotient -1.00019211
Correlation energy -0.66007068
!RSPT2 STATE 1.2 Energy -191.417246202550
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.28191834 -0.19587134 0.00000000
Dipole moment /Debye 0.71651800 -0.49782267 0.00000000
!RSPT expec <1.2|H|1.2> -191.345411145136
Correlation energy -0.68087547
!RSPT3 STATE 1.2 Energy -191.438050994296
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 574.74 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02
REAL TIME * 595.26 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
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: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.63133681
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.88D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -10.10936170
Zeroth-order total energy: -110.86377044
First-order energy: -79.76756637
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.04245783 -0.01273735 -190.64407416 -0.01273735 -0.61546898 0.42D-01 0.12D+00 1.43
2 1 2 1.16295603 -0.66227938 -191.29361620 -0.64954203 0.00081380 0.17D-03 0.80D-04 7.73
3 1 2 1.16051716 -0.66205429 -191.29339111 0.00022509 -0.00031127 0.18D-05 0.54D-06 14.03
4 1 2 1.16064137 -0.66209526 -191.29343208 -0.00004097 0.00000825 0.29D-07 0.76D-08 20.44
5 1 2 1.16063828 -0.66209439 -191.29343121 0.00000087 -0.00000262 0.70D-09 0.13D-09 26.88
6 1 2 1.16063912 -0.66209464 -191.29343145 -0.00000025 0.00000011 0.17D-10 0.35D-11 33.36
Energies without level shift correction:
6 1 2 1.16063912 -0.61390290 -191.24523972
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00340438 0.00214506
Space S -0.10645755 0.04183976
Space P -0.50404098 0.11665431
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.8%
S 5.1% 5.0%
P 0.2% 83.1% 2.0%
Initialization: 0.7%
Other: 1.1%
Total CPU: 33.4 seconds
=====================================
gnormi= 1.00214506 gnorms= 0.04183976 gnormp= 0.11665431 gnorm= 1.16063912
ecorri= -0.00340438 ecorrs= -0.10645755 ecorrp= -0.50404098 ecorr= -0.66209464
Reference coefficients greater than 0.0500000
=============================================
22222222/2200/ 0.6101808
22222222/2/200 0.5946276
22222222/220/0 0.3629199
22222222/2/002 -0.2085972
22222222/2\/0/ 0.1452818
22222222/2020/ -0.1406737
22222222/2/\0/ -0.1402913
22222222/202/0 -0.0842271
22222222/2/0/\ -0.0741107
22222222//2200 0.0692594
22222222/2\//0 0.0622469
22222222//\20/ 0.0506592
22222222/2/\/0 -0.0501891
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00214506 -0.00340438 0.65475133
Singles 0.04183976 -0.10645751 -0.22962901
Pairs 0.11665431 -0.50404096 -1.08721696
Total 1.16063912 -0.61390285 -0.66209464
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.63133681
Nuclear energy 103.18865130
Kinetic energy 191.55221965
One electron energy -462.33664607
Two electron energy 167.85456332
Virial quotient -0.99864899
Correlation energy -0.66209464
!RSPT2 STATE 2.2 Energy -191.293431453594
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.30097279 -0.09310651 0.00000000
Dipole moment /Debye 0.76494641 -0.23663766 0.00000000
!RSPT expec <2.2|H|2.2> -191.220274877562
Correlation energy -0.68354452
!RSPT3 STATE 2.2 Energy -191.314881329685
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 665.32 90.58 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02
REAL TIME * 688.10 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 2 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 51 conf 99 CSFs
N elec internal: 3749 conf 11561 CSFs
N-1 el internal: 4710 conf 27614 CSFs
N-2 el internal: 2679 conf 34343 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 1 5 )
Number of external orbitals: 258 ( 171 87 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.58761153
2 -190.63133681
1 -190.75717553
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03
Number of N-2 electron functions: 195
Number of N-1 electron functions: 27614
Number of internal configurations: 5891
Number of singly external configurations: 3382614
Number of doubly external configurations: 3273132
Total number of contracted configurations: 6661637
Total number of uncontracted configurations: 621158162
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.50D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94306004
Zeroth-order valence energy: -13.15396528
Zeroth-order total energy: -113.90837402
First-order energy: -76.67923751
Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.04863576 -0.01459073 -190.60220225 -0.01459073 -0.58582227 0.49D-01 0.10D+00 1.77
2 1 3 1.15468796 -0.64901919 -191.23663071 -0.63442846 -0.00152016 0.15D-03 0.12D-03 8.14
3 1 3 1.15974486 -0.65128922 -191.23890075 -0.00227004 -0.00027203 0.11D-05 0.44D-06 14.53
4 1 3 1.16000169 -0.65136985 -191.23898137 -0.00008063 -0.00000885 0.17D-07 0.33D-08 20.93
5 1 3 1.16001481 -0.65137382 -191.23898535 -0.00000397 -0.00000186 0.30D-09 0.57D-10 27.31
6 1 3 1.16001590 -0.65137415 -191.23898568 -0.00000033 -0.00000009 0.77D-11 0.98D-12 33.71
7 1 3 1.16001600 -0.65137418 -191.23898570 -0.00000003 -0.00000002 0.17D-12 0.31D-13 40.06
Energies without level shift correction:
7 1 3 1.16001600 -0.60336938 -191.19098091
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00649665 0.00365160
Space S -0.13009254 0.04965395
Space P -0.46678019 0.10671044
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.2%
S 4.9% 5.0%
P 0.2% 83.1% 2.0%
Initialization: 0.6%
Other: 1.1%
Total CPU: 40.1 seconds
=====================================
gnormi= 1.00365160 gnorms= 0.04965395 gnormp= 0.10671044 gnorm= 1.16001600
ecorri= -0.00649665 ecorrs= -0.13009254 ecorrp= -0.46678019 ecorr= -0.65137418
Reference coefficients greater than 0.0500000
=============================================
22222222/220/0 0.9013449
22222222/2200/ -0.2578336
22222222/2/200 -0.2525100
22222222/202/0 -0.1185922
22222222/200/2 -0.0866057
22222222/20//\ 0.0699148
22222222/022/0 -0.0550544
22222222/2/002 0.0514843
22222222/2020/ 0.0508621
22222222/2/\0/ 0.0502982
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00365160 -0.00649665 0.63734708
Singles 0.04965395 -0.13009254 -0.28088572
Pairs 0.10671044 -0.46678016 -1.00783554
Total 1.16001600 -0.60336935 -0.65137418
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.58761153
Nuclear energy 103.18865130
Kinetic energy 190.62344230
One electron energy -458.60440347
Two electron energy 164.17676647
Virial quotient -1.00322911
Correlation energy -0.65137418
!RSPT2 STATE 3.2 Energy -191.238985704414
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.51166744 0.78902996 0.00000000
Dipole moment /Debye 1.30044372 2.00538276 0.00000000
!RSPT expec <3.2|H|3.2> -191.170530358868
Correlation energy -0.67619517
!RSPT3 STATE 3.2 Energy -191.263806700842
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 762.16 96.84 90.58 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40
REAL TIME * 787.35 SEC
DISK USED * 5.94 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -191.263806700842
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-191.26380670 -191.31488133 -191.43805099 -191.56268813 -191.26653320 -191.31942921 -191.43943284 -191.56434228
**********************************************************************************************************************************
Molpro calculation terminated
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