loos/CASPT3
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
05156bd1d2
CASPT3/Data/archive/methylenecyclopropene_cas7pt3_avtz_S0min_sa5_5A1.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

3579 lines
173 KiB
Plaintext
Raw Blame History

Working directory : /state/partition1/1198449/molpro.LRrUobCZsT/
Global scratch directory : /state/partition1/1198449/molpro.LRrUobCZsT/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1198449/molpro.LRrUobCZsT/
id : irsamc
Nodes nprocs
compute-15-2.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= 0.00 sec
***,methylenecyclopropene, CASPT3(4,7)/aug-cc-pVTZ 5 A1 calculation
memory,2000,m
file,2,mcyclo_sa5cas7_avtz_a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 0.53512883
C 0.00000000 0.00000000 3.04739824
C 0.00000000 1.25042956 -1.88571561
C 0.00000000 -1.25042956 -1.88571561
H 0.00000000 2.96887531 -2.96270271
H 0.00000000 -2.96887531 -2.96270271
H 0.00000000 1.75335023 4.08608382
H 0.00000000 -1.75335023 4.08608382}
BASIS=AVTZ
INT
{MULTI
occ,8,6,4,1
closed,8,0,4,0
wf,28,1,0
state,5
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,1,0
state,1,2}
{RS3,shift=0.3
wf,28,1,0
state,1,3}
{RS3,shift=0.3
wf,28,1,0
state,1,4}
{RS3,shift=0.3
wf,28,1,0
state,1,5}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,5}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * methylenecyclopropene, CASPT3(4,7)/aug-cc-pVTZ 5 A1 calculation
64 bit serial version DATE: 08-Feb-22 TIME: 09:35:33
**********************************************************************************************************************************
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 mcyclo_sa5cas7_avtz_a1.wfu assigned. Implementation=df Size= 34.26 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_EV = 0.03674932
_ENULL = 0.00000000
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_AMU2AU = 1822.88839000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_JOULE = 0.00000000
_HERTZ = 0.00000000
_HZ = 0.00000000
_PLANCK = 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 = 28.00000000
_PROGRAM = NEVPT2
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.96011231
_HOMO = 2.20000000
_EHOMO = -0.29702348
_LUMO = 9.10000000
_ELUMO = 0.02648191
_ENERGC = -154.06753289
_ENERGY = -154.07722458
_ENERGY_METHOD = NEVPT2
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 96.06069849
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2145.20000000
_STATUS = -1.00000000
_VERSION = 0.20190010D+07
_DATE = 10-Sep-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml
_PGROUP = C2v
_TIME = 16:16:39
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:5) = -1.20327842 -1.20327842 -1.20327842 -1.20327842 -1.20327842
_DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:5) = 1.11333732 1.11333732 1.11333732 1.11333732 1.11333732
_TRDMX(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:10) = 1.04513268 0.45284825 -3.52287405 -0.92537455 -0.40517129 2.96959637
1.57723147 -0.07132154 1.56764647 -0.23447887
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.02
REAL TIME * 0.55 SEC
DISK USED * 45.75 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 H S aug-cc-pVTZ selected for orbital group 2
Library entry H P aug-cc-pVTZ selected for orbital group 2
Library entry H D aug-cc-pVTZ selected for orbital group 2
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 0.535128830
2 C 6.00 0.000000000 0.000000000 3.047398240
3 C 6.00 0.000000000 1.250429560 -1.885715610
4 C 6.00 0.000000000 -1.250429560 -1.885715610
5 H 1.00 0.000000000 2.968875310 -2.962702710
6 H 1.00 0.000000000 -2.968875310 -2.962702710
7 H 1.00 0.000000000 1.753350230 4.086083820
8 H 1.00 0.000000000 -1.753350230 4.086083820
Bond lengths in Bohr (Angstrom)
1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770
( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113)
3-4 2.500859120 3-5 2.028042655 4-6 2.028042655
( 1.323397654) ( 1.073193956) ( 1.073193956)
Bond angles
1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965
1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183
3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 376
NUMBER OF SYMMETRY AOS: 332
NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 )
NUCLEAR REPULSION ENERGY 96.06069849
Eigenvalues of metric
1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03
2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01
3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03
4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1073.480 MB (compressed) written to integral file ( 58.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.77 SEC, REAL TIME: 3.62 SEC
SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.90 SEC, REAL TIME: 2.32 SEC
FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 904.97 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 13.05 12.90 0.02
REAL TIME * 17.47 SEC
DISK USED * 3.12 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 ( 8 0 4 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
State symmetry 1
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 126 (261 determinants, 441 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: 0.20000 0.20000 0.20000 0.20000 0.20000
Number of orbital rotations: 1371 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 315 active/virtual )
Total number of variables: 2676
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 4 2 0 -153.54231654 -153.54231654 -0.00000000 0.00000000 0.00000000 0.00000000 0.57E-08 1.61
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-09)
Final energy: -153.54231654
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.67181 3 1 s 0.74120
2.1 2.00000 0.00000 1 1 s -0.74143 3 1 s 0.67162
3.1 2.00000 0.00000 2 1 s 1.00032
4.1 2.00000 0.00000 1 2 s 0.50676 1 4 s -0.35954 3 2 s 0.73131 3 1 py -0.31296
5.1 2.00000 0.00000 1 2 s 0.40078 1 1 pz 0.38354 2 2 s 0.70684 3 2 s -0.30478
7 1 s 0.34397
6.1 2.00000 0.00000 1 2 s 0.34821 3 2 s -0.37308 3 1 pz 0.50604 3 1 py -0.28475
5 1 s -0.60720 5 3 s 0.37895 7 1 s -0.26252
7.1 2.00000 0.00000 1 2 s -0.34030 1 1 pz -0.30683 2 2 s 0.26744 2 1 pz 0.52531
3 1 py -0.47911 5 1 s -0.35774 5 3 s 0.25655 7 1 s 0.55822
7 3 s -0.30148
8.1 2.00000 0.00000 1 4 s 0.25207 1 1 pz -0.42990 2 1 pz 0.36729 3 1 pz 0.49661
3 1 py 0.66308 5 1 s 0.28932
1.2 1.00000 0.00000 1 1 px 0.47199 3 1 px 0.65895
2.2 1.00000 0.00000 1 1 px 0.29943 2 1 px 0.67731 3 1 px -0.45048
3.2 1.00000 0.00000 1 1 px 0.28608 1 3 px 0.36143 1 4 px 2.69025 2 3 px -0.28657
2 4 px -1.76725 3 3 px -0.27643 3 4 px -1.71064
4.2 1.00000 0.00000 1 3 d1+ 1.62605 2 3 px -1.38993 2 4 px -1.88209 2 3 d1+ 0.54221
3 3 px 0.84656 3 4 px 1.05828 3 3 d1+ 0.48656 3 3 d2- -0.41582
5.2 1.00000 0.00000 1 1 px -0.26408 1 3 px -0.88148 1 4 px -5.67533 1 3 d1+ 0.42762
2 1 px 0.28848 2 4 px 2.56156 3 1 px 0.26693 3 3 px 0.53502
3 4 px 1.98708 3 3 d1+ 0.36658 3 3 d2- -0.32466 5 3 px 0.25576
6.2 1.00000 0.00000 1 1 px 0.69811 1 3 px -0.53533 1 4 px -5.54741 1 3 d1+ -0.27724
2 1 px -0.35457 2 3 px 0.55324 2 4 px 3.23141 2 3 d1+ -0.36434
3 1 px -0.29093 3 4 px 2.18616 7 3 px -0.31858
1.3 2.00000 0.00000 3 1 s 1.00083
2.3 2.00000 0.00000 3 2 s 0.71994 3 4 s 0.31329 3 1 py 0.37045 5 1 s 0.65373
5 3 s -0.28779
3.3 2.00000 0.00000 1 1 py 0.32621 2 1 py 0.61114 5 1 s -0.26309 7 1 s 0.71076
7 3 s -0.53456
4.3 2.00000 0.00000 1 1 py 0.55538 2 1 py -0.31961 3 1 pz 0.58151 5 1 s -0.40128
5 3 s 0.27209 7 1 s -0.48852
1.4 1.00000 0.00000 3 1 px 1.19833
CI Coefficients of symmetry 1
=============================
220000 0 0.95744459 -0.04010827 -0.00667451 0.04870334 -0.17412273
2b0a00 0 0.01786098 -0.05340477 -0.67956736 -0.04285814 0.08826491
2a0b00 0 -0.01786098 0.05340477 0.67956736 0.04285814 -0.08826491
2ba000 0 -0.02955403 -0.67631271 0.04345614 0.12119964 0.00244612
2ab000 0 0.02955403 0.67631271 -0.04345614 -0.12119964 -0.00244612
2b00a0 0 0.06243130 -0.11010674 0.07731158 -0.61745477 0.25980933
2a00b0 0 -0.06243130 0.11010674 -0.07731158 0.61745477 -0.25980933
2b000a 0 -0.07436728 -0.04525977 -0.04669372 -0.28085060 -0.60005482
2a000b 0 0.07436728 0.04525977 0.04669372 0.28085060 0.60005482
020000 2 -0.10980904 0.00463951 -0.00411024 -0.01004176 0.01809947
ba0000 2 0.09337539 -0.00459858 0.03949082 -0.00793258 0.06184418
ab0000 2 -0.09337539 0.00459858 -0.03949082 0.00793258 -0.06184418
200000 2 -0.06792954 0.00581451 -0.04813966 0.01810418 -0.08660935
ab0002 0 0.03472307 0.02263322 0.01908450 0.01596411 0.08187475
ba0002 0 -0.03472307 -0.02263322 -0.01908450 -0.01596411 -0.08187475
b2a000 0 0.03022112 -0.01201423 0.00022144 -0.00241746 0.07500084
a2b000 0 -0.03022112 0.01201423 -0.00022144 0.00241746 -0.07500084
0a0b00 2 0.00067378 -0.00905907 -0.07338877 -0.00244966 0.00797551
0b0a00 2 -0.00067378 0.00905907 0.07338877 0.00244966 -0.00797551
0a000b 2 -0.01069267 -0.00553277 -0.00647091 -0.02859113 -0.07271767
0b000a 2 0.01069267 0.00553277 0.00647091 0.02859113 0.07271767
0ba000 2 0.00251042 0.07055904 -0.00134066 -0.01109150 -0.00410580
0ab000 2 -0.00251042 -0.07055904 0.00134066 0.01109150 0.00410580
0b00a0 2 -0.00892930 0.01218928 -0.01147500 0.06842238 -0.03655657
0a00b0 2 0.00892930 -0.01218928 0.01147500 -0.06842238 0.03655657
200002 0 -0.06698030 -0.02234438 -0.03505641 -0.03816780 -0.06727834
200200 0 -0.00932392 0.01128880 0.06529921 -0.00090609 -0.02572352
ab00ab 0 -0.01758420 -0.00833851 -0.01188698 -0.00593400 -0.05579063
ba00ba 0 -0.01758420 -0.00833851 -0.01188698 -0.00593400 -0.05579063
200020 0 -0.04267676 0.01703874 -0.00842980 0.05566762 0.00233179
a00b00 2 0.00102696 -0.00704332 -0.05247352 0.00027541 0.00840952
b00a00 2 -0.00102696 0.00704332 0.05247352 -0.00027541 -0.00840952
2000ab 0 0.05234570 -0.00039570 0.01779591 -0.00732350 0.02285336
2000ba 0 -0.05234570 0.00039570 -0.01779591 0.00732350 -0.02285336
20a00b 0 -0.02273054 -0.05109784 0.02001487 -0.00166728 -0.02619214
20b00a 0 0.02273054 0.05109784 -0.02001487 0.00166728 0.02619214
Energy: -153.75377526 -153.55633818 -153.51113403 -153.47338937 -153.41694589
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -153.753775262687
Nuclear energy 96.06069849
Kinetic energy 154.06066517
One electron energy -397.12485514
Two electron energy 147.31038139
Virial ratio 1.99800799
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72955998
Dipole moment /Debye 0.00000000 0.00000000 -1.85423505
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -153.556338176457
Nuclear energy 96.06069849
Kinetic energy 153.16326003
One electron energy -392.48241507
Two electron energy 142.86537841
Virial ratio 2.00256640
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07577057
Dipole moment /Debye 0.00000000 0.00000000 0.19257695
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -153.511134026801
Nuclear energy 96.06069849
Kinetic energy 153.23689070
One electron energy -392.11003722
Two electron energy 142.53820471
Virial ratio 2.00178967
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.38586811
Dipole moment /Debye 0.00000000 0.00000000 -3.52229468
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -153.473389369442
Nuclear energy 96.06069849
Kinetic energy 153.20250544
One electron energy -392.02311723
Two electron energy 142.48902937
Virial ratio 2.00176814
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.33410899
Dipole moment /Debye 0.00000000 0.00000000 -0.84916472
Results for state 5.1
=====================
!MCSCF STATE 5.1 Energy -153.416945885864
Nuclear energy 96.06069849
Kinetic energy 154.08575321
One electron energy -395.49533615
Two electron energy 146.01769177
Virial ratio 1.99565951
!MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.17503545
Dipole moment /Debye 0.00000000 0.00000000 -5.52802661
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|DMZ|1.1> -0.729559977206 au = -1.854235046867 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.075770565620 au = 0.192576954167 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.385868112680 au = -3.522294677825 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.334108989160 au = -0.849164724670 Debye
!MCSCF expec <5.1|DMZ|5.1> -2.175035454122 au = -5.528026609488 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> 1.045132676656 au = 2.656288308335 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.452848254963 au = 1.150950067849 Debye
!MCSCF trans <1.1|DMZ|4.1> -0.925374553436 au = -2.351913457522 Debye
!MCSCF trans <1.1|DMZ|5.1> 1.577231466323 au = 4.008659950178 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -11.34939 1 1 s 0.67181 3 1 s 0.74120
2.1 2.00000 -11.34803 1 1 s -0.74143 3 1 s 0.67162
3.1 2.00000 -11.28660 2 1 s 1.00032
4.1 2.00000 -1.27499 1 2 s 0.50676 1 4 s -0.35954 3 2 s 0.73131 3 1 py -0.31296
5.1 2.00000 -1.05477 1 2 s 0.40078 1 1 pz 0.38354 2 2 s 0.70684 3 2 s -0.30478
7 1 s 0.34397
6.1 2.00000 -0.82220 1 2 s 0.34821 3 2 s -0.37308 3 1 pz 0.50604 3 1 py -0.28475
5 1 s -0.60720 5 3 s 0.37895 7 1 s -0.26252
7.1 2.00000 -0.73294 1 2 s -0.34030 1 1 pz -0.30683 2 2 s 0.26744 2 1 pz 0.52531
3 1 py -0.47911 5 1 s -0.35774 5 3 s 0.25655 7 1 s 0.55822
7 3 s -0.30148
8.1 2.00000 -0.59989 1 4 s 0.25207 1 1 pz -0.42990 2 1 pz 0.36729 3 1 pz 0.49661
3 1 py 0.66308 5 1 s 0.28932
1.2 1.93572 -0.55346 1 1 px 0.47199 3 1 px 0.65895
2.2 1.18104 -0.25276 1 1 px 0.29943 2 1 px 0.67731 3 1 px -0.45048
3.2 0.20810 0.05197 1 1 px 0.28608 1 3 px 0.36143 1 4 px 2.69025 2 3 px -0.28657
2 4 px -1.76725 3 3 px -0.27643 3 4 px -1.71064
4.2 0.20363 0.09059 1 3 d1+ 1.62605 2 3 px -1.38993 2 4 px -1.88209 2 3 d1+ 0.54221
3 3 px 0.84656 3 4 px 1.05828 3 3 d1+ 0.48656 3 3 d2- -0.41582
5.2 0.20844 0.12404 1 1 px -0.26408 1 3 px -0.88148 1 4 px -5.67533 1 3 d1+ 0.42762
2 1 px 0.28848 2 4 px 2.56156 3 1 px 0.26693 3 3 px 0.53502
3 4 px 1.98708 3 3 d1+ 0.36658 3 3 d2- -0.32466 5 3 px 0.25576
6.2 0.21372 0.15999 1 1 px 0.69811 1 3 px -0.53533 1 4 px -5.54741 1 3 d1+ -0.27724
2 1 px -0.35457 2 3 px 0.55324 2 4 px 3.23141 2 3 d1+ -0.36434
3 1 px -0.29093 3 4 px 2.18616 7 3 px -0.31858
1.3 2.00000 -11.34698 3 1 s 1.00083
2.3 2.00000 -0.85945 3 2 s 0.71994 3 4 s 0.31329 3 1 py 0.37045 5 1 s 0.65373
5 3 s -0.28779
3.3 2.00000 -0.66294 1 1 py 0.32621 2 1 py 0.61114 5 1 s -0.26309 7 1 s 0.71076
7 3 s -0.53456
4.3 2.00000 -0.51053 1 1 py 0.55538 2 1 py -0.31961 3 1 pz 0.58151 5 1 s -0.40128
5 3 s 0.27209 7 1 s -0.48852
1.4 0.04935 0.14877 3 1 px 1.19833
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
=============================
220000 0 0.95744459 -0.04010827 -0.00667451 0.04870334 -0.17412273
2b0a00 0 0.01786098 -0.05340477 -0.67956736 -0.04285815 0.08826491
2a0b00 0 -0.01786098 0.05340477 0.67956736 0.04285815 -0.08826491
2ba000 0 -0.02955403 -0.67631271 0.04345614 0.12119964 0.00244612
2ab000 0 0.02955403 0.67631271 -0.04345614 -0.12119964 -0.00244612
2b00a0 0 0.06243130 -0.11010674 0.07731158 -0.61745477 0.25980933
2a00b0 0 -0.06243130 0.11010674 -0.07731158 0.61745477 -0.25980933
2a000b 0 0.07436728 0.04525977 0.04669372 0.28085060 0.60005482
2b000a 0 -0.07436728 -0.04525977 -0.04669372 -0.28085060 -0.60005482
020000 2 -0.10980904 0.00463951 -0.00411024 -0.01004176 0.01809947
ba0000 2 0.09337539 -0.00459858 0.03949082 -0.00793258 0.06184418
ab0000 2 -0.09337539 0.00459858 -0.03949082 0.00793258 -0.06184418
200000 2 -0.06792954 0.00581451 -0.04813966 0.01810418 -0.08660935
ab0002 0 0.03472307 0.02263322 0.01908450 0.01596411 0.08187475
ba0002 0 -0.03472307 -0.02263322 -0.01908450 -0.01596411 -0.08187475
a2b000 0 -0.03022112 0.01201423 -0.00022144 0.00241746 -0.07500084
b2a000 0 0.03022112 -0.01201423 0.00022144 -0.00241746 0.07500084
0a0b00 2 0.00067378 -0.00905907 -0.07338877 -0.00244966 0.00797551
0b0a00 2 -0.00067378 0.00905907 0.07338877 0.00244966 -0.00797551
0a000b 2 -0.01069267 -0.00553277 -0.00647091 -0.02859113 -0.07271767
0b000a 2 0.01069267 0.00553277 0.00647091 0.02859113 0.07271767
0ab000 2 -0.00251042 -0.07055904 0.00134066 0.01109150 0.00410580
0ba000 2 0.00251042 0.07055904 -0.00134066 -0.01109150 -0.00410580
0b00a0 2 -0.00892930 0.01218928 -0.01147500 0.06842238 -0.03655657
0a00b0 2 0.00892930 -0.01218928 0.01147500 -0.06842238 0.03655657
200002 0 -0.06698030 -0.02234438 -0.03505641 -0.03816780 -0.06727834
200200 0 -0.00932392 0.01128880 0.06529921 -0.00090609 -0.02572352
ab00ab 0 -0.01758420 -0.00833851 -0.01188698 -0.00593399 -0.05579063
ba00ba 0 -0.01758420 -0.00833851 -0.01188698 -0.00593399 -0.05579063
200020 0 -0.04267676 0.01703874 -0.00842980 0.05566762 0.00233179
a00b00 2 0.00102696 -0.00704332 -0.05247352 0.00027541 0.00840952
b00a00 2 -0.00102696 0.00704332 0.05247352 -0.00027541 -0.00840952
2000ab 0 0.05234570 -0.00039570 0.01779591 -0.00732350 0.02285336
2000ba 0 -0.05234570 0.00039570 -0.01779591 0.00732350 -0.02285336
20a00b 0 -0.02273054 -0.05109784 0.02001487 -0.00166728 -0.02619214
20b00a 0 0.02273054 0.05109784 -0.02001487 0.00166728 0.02619214
Energy: -153.75377526 -153.55633818 -153.51113403 -153.47338937 -153.41694589
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 15.99 2.94 12.90 0.02
REAL TIME * 20.67 SEC
DISK USED * 3.12 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: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.10 sec, npass= 1 Memory used: 2.60 MW
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1139D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.7958D-07
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-07
Number of N-2 electron functions: 220
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1816103
Total number of contracted configurations: 3719203
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.33D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -12.77346285
Zeroth-order total energy: -93.24509342
First-order energy: -60.50868184
Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463606 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 1.05127484 -0.01538245 -153.76915772 -0.01538245 -0.57126049 0.51D-01 0.13D+00 2.84
2 1 1 1.17048178 -0.60273074 -154.35650600 -0.58734828 0.00534413 0.59D-03 0.50D-03 4.21
3 1 1 1.16119512 -0.60190437 -154.35567963 0.00082636 -0.00104992 0.14D-04 0.61D-05 5.59
4 1 1 1.16181390 -0.60211839 -154.35589366 -0.00021402 0.00012217 0.33D-06 0.14D-06 6.96
5 1 1 1.16175985 -0.60210280 -154.35587807 0.00001559 -0.00001865 0.91D-08 0.33D-08 8.31
6 1 1 1.16176674 -0.60210488 -154.35588014 -0.00000207 0.00000269 0.25D-09 0.90D-10 9.67
7 1 1 1.16176583 -0.60210461 -154.35587987 0.00000027 -0.00000042 0.74D-11 0.24D-11 11.02
8 1 1 1.16176597 -0.60210465 -154.35587991 -0.00000004 0.00000007 0.21D-12 0.70D-13 12.38
Energies without level shift correction:
8 1 1 1.16176597 -0.55357486 -154.30735012
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00295989 0.00136219
Space S -0.10176485 0.04482281
Space P -0.44885011 0.11558097
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 7.5%
S 15.6% 7.9%
P 0.2% 49.2% 2.0%
Initialization: 14.1%
Other: 3.5%
Total CPU: 12.4 seconds
=====================================
gnormi= 1.00136219 gnorms= 0.04482281 gnormp= 0.11558097 gnorm= 1.16176597
ecorri= -0.00295989 ecorrs= -0.10176485 ecorrp= -0.44885011 ecorr= -0.60210465
Reference coefficients greater than 0.0500000
=============================================
222222200002220 0.9574446
22222/\00002222 -0.1320527
222220200002222 -0.1098091
222222/000\2220 0.1051712
222222/00\02220 -0.0882912
222222000/\2220 0.0740280
222222000002222 -0.0679294
222222000022220 -0.0669804
22222/2000\2220 -0.0502083
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
52 6.2 2.2 15.2 15.2 1 1 1 -0.16810775
43 5.2 2.2 15.2 15.2 1 1 1 -0.16336844
39 4.2 3.2 15.2 15.2 1 1 1 -0.15212986
55 6.2 4.2 15.2 15.2 1 1 1 0.14397913
52 6.2 2.2 8.2 15.2 1 1 1 -0.13776138
52 6.2 2.2 8.2 8.2 1 1 1 -0.13678205
43 5.2 2.2 8.2 15.2 1 1 1 -0.13377361
43 5.2 2.2 8.2 8.2 1 1 1 -0.13251162
39 4.2 3.2 8.2 15.2 1 1 1 -0.12430720
39 4.2 3.2 8.2 8.2 1 1 1 -0.12387561
52 6.2 2.2 17.1 17.1 1 1 1 -0.12239113
52 6.2 2.2 11.2 11.2 1 1 1 -0.12203861
52 6.2 2.2 3.4 3.4 1 1 1 -0.12203141
43 5.2 2.2 17.1 17.1 1 1 1 -0.11951043
43 5.2 2.2 3.4 3.4 1 1 1 -0.11932162
43 5.2 2.2 11.2 11.2 1 1 1 -0.11814879
55 6.2 4.2 8.2 15.2 1 1 1 0.11780745
55 6.2 4.2 8.2 8.2 1 1 1 0.11758404
52 6.2 2.2 20.2 20.2 1 1 1 -0.11516269
43 5.2 2.2 20.2 20.2 1 1 1 -0.11113007
39 4.2 3.2 11.2 11.2 1 1 1 -0.10899132
39 4.2 3.2 20.2 20.2 1 1 1 -0.10802591
39 4.2 3.2 17.1 17.1 1 1 1 -0.10726804
39 4.2 3.2 3.4 3.4 1 1 1 -0.10575237
52 6.2 2.2 11.2 15.2 1 1 1 0.10353827
55 6.2 4.2 11.2 11.2 1 1 1 0.10299661
55 6.2 4.2 20.2 20.2 1 1 1 0.10209081
55 6.2 4.2 17.1 17.1 1 1 1 0.10186796
55 6.2 4.2 3.4 3.4 1 1 1 0.10044086
43 5.2 2.2 11.2 15.2 1 1 1 0.10020304
29 2.2 2.2 15.2 15.2 1 1 1 -0.09398116
52 6.2 2.2 29.1 29.1 1 1 1 -0.09279697
52 6.2 2.2 8.2 11.2 1 1 1 0.09126954
52 6.2 2.2 3.4 7.4 1 1 1 0.09091640
39 4.2 3.2 13.2 13.2 1 1 1 -0.08959047
43 5.2 2.2 29.1 29.1 1 1 1 -0.08942980
43 5.2 2.2 3.4 7.4 1 1 1 0.08908831
52 6.2 2.2 17.1 29.1 1 1 1 -0.08827639
43 5.2 2.2 8.2 11.2 1 1 1 0.08801625
52 6.2 2.2 31.1 31.1 1 1 1 -0.08649418
43 5.2 2.2 17.1 29.1 1 1 1 -0.08607745
55 6.2 4.2 13.2 13.2 1 1 1 0.08454677
43 5.2 2.2 31.1 31.1 1 1 1 -0.08424756
39 4.2 3.2 29.1 29.1 1 1 1 -0.08394220
39 4.2 3.2 11.2 15.2 1 1 1 0.08285643
52 6.2 2.2 20.1 20.1 1 1 1 -0.08184478
52 6.2 2.2 27.1 27.1 1 1 1 -0.08147878
32 3.2 2.2 15.2 15.2 1 1 1 0.08128883
52 6.2 2.2 11.2 13.2 1 1 1 0.08124437
39 4.2 3.2 31.1 31.1 1 1 1 -0.08088742
43 5.2 2.2 11.2 13.2 1 1 1 0.08004394
55 6.2 4.2 29.1 29.1 1 1 1 0.07936505
43 5.2 2.2 27.1 27.1 1 1 1 -0.07929282
43 5.2 2.2 20.1 20.1 1 1 1 -0.07929030
52 6.2 2.2 3.4 6.4 1 1 1 -0.07910719
52 6.2 2.2 13.2 15.2 1 1 1 -0.07898920
55 6.2 4.2 11.2 15.2 1 1 1 -0.07851529
43 5.2 2.2 13.2 15.2 1 1 1 -0.07818276
52 6.2 2.2 28.1 28.1 1 1 1 -0.07789473
29 2.2 2.2 8.2 8.2 1 1 1 -0.07732444
39 4.2 3.2 3.4 7.4 1 1 1 0.07721190
29 2.2 2.2 8.2 15.2 1 1 1 -0.07680692
43 5.2 2.2 3.4 6.4 1 1 1 -0.07671591
55 6.2 4.2 31.1 31.1 1 1 1 0.07668889
52 6.2 2.2 17.1 24.1 1 1 1 -0.07648619
52 6.2 2.2 17.1 19.1 1 1 1 -0.07629621
39 4.2 3.2 17.1 29.1 1 1 1 -0.07612006
52 6.2 2.2 7.4 7.4 1 1 1 -0.07603404
52 6.2 2.2 12.4 12.4 1 1 1 -0.07538770
52 6.2 2.2 13.2 13.2 1 1 1 -0.07526480
43 5.2 2.2 17.1 24.1 1 1 1 -0.07479112
43 5.2 2.2 17.1 19.1 1 1 1 -0.07466581
43 5.2 2.2 28.1 28.1 1 1 1 -0.07450934
43 5.2 2.2 7.4 7.4 1 1 1 -0.07392042
39 4.2 3.2 28.1 28.1 1 1 1 -0.07357727
55 6.2 4.2 3.4 7.4 1 1 1 -0.07334739
43 5.2 2.2 12.4 12.4 1 1 1 -0.07327263
39 4.2 3.2 20.1 20.1 1 1 1 -0.07301945
52 6.2 2.2 17.1 27.1 1 1 1 -0.07258812
55 6.2 4.2 17.1 29.1 1 1 1 0.07224509
39 4.2 3.2 8.2 11.2 1 1 1 0.07211689
52 6.2 2.2 8.2 13.2 1 1 1 -0.07193128
43 5.2 2.2 8.2 13.2 1 1 1 -0.07151069
39 4.2 3.2 27.1 27.1 1 1 1 -0.07130066
43 5.2 2.2 17.1 27.1 1 1 1 -0.07108971
52 6.2 2.2 10.4 10.4 1 1 1 -0.07108594
39 4.2 3.2 11.2 13.2 1 1 1 0.07086237
43 5.2 2.2 13.2 13.2 1 1 1 -0.07085917
43 5.2 2.2 10.4 10.4 1 1 1 -0.06972340
55 6.2 4.2 28.1 28.1 1 1 1 0.06944415
55 6.2 4.2 20.1 20.1 1 1 1 0.06921314
39 4.2 3.2 3.4 6.4 1 1 1 -0.06890050
55 6.2 4.2 8.2 11.2 1 1 1 -0.06847056
29 2.2 2.2 20.2 20.2 1 1 1 -0.06822671
55 6.2 4.2 27.1 27.1 1 1 1 0.06758329
34 3.2 3.2 15.2 15.2 1 1 1 0.06758166
52 6.2 2.2 20.1 23.1 1 1 1 0.06756799
55 6.2 4.2 11.2 13.2 1 1 1 -0.06723153
52 6.2 2.2 17.1 31.1 1 1 1 0.06683467
32 3.2 2.2 8.2 15.2 1 1 1 0.06656642
39 4.2 3.2 7.4 7.4 1 1 1 -0.06620979
32 3.2 2.2 8.2 8.2 1 1 1 0.06620388
39 4.2 3.2 17.1 19.1 1 1 1 -0.06610402
43 5.2 2.2 20.1 23.1 1 1 1 0.06583551
43 5.2 2.2 17.1 31.1 1 1 1 0.06542412
55 6.2 4.2 3.4 6.4 1 1 1 0.06532430
52 6.2 2.2 14.2 14.2 1 1 1 -0.06520215
39 4.2 3.2 12.4 12.4 1 1 1 -0.06505344
52 6.2 2.2 6.4 7.4 1 1 1 0.06456378
52 6.2 2.2 3.4 10.4 1 1 1 -0.06455590
52 6.2 2.2 3.4 12.4 1 1 1 0.06442309
29 2.2 2.2 13.2 13.2 1 1 1 -0.06429018
52 6.2 2.2 19.1 19.1 1 1 1 -0.06421939
52 6.2 2.2 26.1 26.1 1 1 1 -0.06399530
39 4.2 3.2 17.1 24.1 1 1 1 -0.06380095
52 6.2 2.2 22.1 31.1 1 1 1 0.06340640
43 5.2 2.2 6.4 7.4 1 1 1 0.06337868
43 5.2 2.2 3.4 10.4 1 1 1 -0.06337834
52 6.2 2.2 23.1 23.1 1 1 1 -0.06325001
52 6.2 2.2 26.1 31.1 1 1 1 0.06324855
52 6.2 2.2 43.1 43.1 1 1 1 -0.06295598
43 5.2 2.2 14.2 14.2 1 1 1 -0.06287644
55 6.2 4.2 17.1 19.1 1 1 1 0.06283319
52 6.2 2.2 17.1 22.1 1 1 1 -0.06274183
55 6.2 4.2 7.4 7.4 1 1 1 0.06271026
43 5.2 2.2 19.1 19.1 1 1 1 -0.06270193
43 5.2 2.2 3.4 12.4 1 1 1 0.06268715
39 4.2 3.2 10.4 10.4 1 1 1 -0.06264984
52 6.2 2.2 10.4 12.4 1 1 1 0.06252526
43 5.2 2.2 22.1 31.1 1 1 1 0.06226664
43 5.2 2.2 26.1 31.1 1 1 1 0.06226577
52 6.2 2.2 20.1 28.1 1 1 1 -0.06206219
39 4.2 3.2 17.1 27.1 1 1 1 -0.06195704
43 5.2 2.2 26.1 26.1 1 1 1 -0.06178590
52 6.2 2.2 17.1 37.1 1 1 1 0.06175286
55 6.2 4.2 12.4 12.4 1 1 1 0.06162959
52 6.2 2.2 37.1 37.1 1 1 1 -0.06148447
43 5.2 2.2 43.1 43.1 1 1 1 -0.06125208
43 5.2 2.2 17.1 22.1 1 1 1 -0.06122042
43 5.2 2.2 23.1 23.1 1 1 1 -0.06116379
43 5.2 2.2 10.4 12.4 1 1 1 0.06108043
39 4.2 3.2 12.3 12.3 1 1 1 -0.06105581
52 6.2 2.2 24.1 24.1 1 1 1 -0.06095545
52 6.2 2.2 12.3 12.3 1 1 1 -0.06066133
55 6.2 4.2 17.1 24.1 1 1 1 0.06058667
43 5.2 2.2 17.1 37.1 1 1 1 0.06054868
29 2.2 2.2 11.2 11.2 1 1 1 -0.06046828
39 4.2 3.2 23.1 23.1 1 1 1 -0.06034373
52 6.2 2.2 19.1 29.1 1 1 1 -0.06017054
52 6.2 2.2 7.4 12.4 1 1 1 -0.06006984
43 5.2 2.2 37.1 37.1 1 1 1 -0.06000941
39 4.2 3.2 20.1 23.1 1 1 1 0.05991795
43 5.2 2.2 20.1 28.1 1 1 1 -0.05990429
39 4.2 3.2 14.2 14.2 1 1 1 -0.05960638
55 6.2 4.2 10.4 10.4 1 1 1 0.05944959
29 2.2 2.2 3.4 3.4 1 1 1 -0.05934170
39 4.2 3.2 13.2 15.2 1 1 1 -0.05918533
39 4.2 3.2 26.1 26.1 1 1 1 -0.05913702
52 6.2 2.2 18.2 18.2 1 1 1 -0.05907105
55 6.2 4.2 17.1 27.1 1 1 1 0.05886470
43 5.2 2.2 19.1 29.1 1 1 1 -0.05880933
43 5.2 2.2 24.1 24.1 1 1 1 -0.05879513
29 2.2 2.2 17.1 17.1 1 1 1 -0.05876489
43 5.2 2.2 7.4 12.4 1 1 1 -0.05862004
32 3.2 2.2 11.2 11.2 1 1 1 0.05852756
43 5.2 2.2 18.2 18.2 1 1 1 -0.05842507
32 3.2 2.2 17.1 17.1 1 1 1 0.05841218
32 3.2 2.2 3.4 3.4 1 1 1 0.05815944
39 4.2 3.2 19.1 19.1 1 1 1 -0.05813428
55 6.2 4.2 12.3 12.3 1 1 1 0.05768157
43 5.2 2.2 12.3 12.3 1 1 1 -0.05735553
52 6.2 2.2 6.4 6.4 1 1 1 -0.05729923
55 6.2 4.2 23.1 23.1 1 1 1 0.05719401
52 6.2 2.2 24.1 29.1 1 1 1 -0.05711092
55 6.2 4.2 20.1 23.1 1 1 1 -0.05688419
52 6.2 2.2 24.1 27.1 1 1 1 -0.05648045
55 6.2 4.2 14.2 14.2 1 1 1 0.05643303
55 6.2 4.2 13.2 15.2 1 1 1 0.05638001
32 3.2 2.2 20.2 20.2 1 1 1 0.05634528
55 6.2 4.2 26.1 26.1 1 1 1 0.05597478
39 4.2 3.2 3.4 10.4 1 1 1 -0.05585715
43 5.2 2.2 24.1 29.1 1 1 1 -0.05562656
39 4.2 3.2 24.1 24.1 1 1 1 -0.05554080
34 3.2 3.2 8.2 15.2 1 1 1 0.05534508
55 6.2 4.2 19.1 19.1 1 1 1 0.05524171
39 4.2 3.2 17.1 22.1 1 1 1 -0.05512029
52 6.2 2.2 7.4 10.4 1 1 1 0.05503042
41 4.2 4.2 15.2 15.2 1 1 1 -0.05478173
39 4.2 3.2 3.4 12.4 1 1 1 0.05474615
39 4.2 3.2 37.1 37.1 1 1 1 -0.05473815
43 5.2 2.2 24.1 27.1 1 1 1 -0.05472050
52 6.2 2.2 14.1 20.1 1 1 1 0.05468971
39 4.2 3.2 43.1 43.1 1 1 1 -0.05459607
52 6.2 2.2 6.4 12.4 1 1 1 0.05454228
43 5.2 2.2 6.4 6.4 1 1 1 -0.05452749
52 6.2 2.2 22.1 22.1 1 1 1 -0.05430750
39 4.2 3.2 17.1 31.1 1 1 1 0.05429982
39 4.2 3.2 20.1 28.1 1 1 1 -0.05417614
34 3.2 3.2 8.2 8.2 1 1 1 0.05412381
52 6.2 2.2 19.1 24.1 1 1 1 -0.05410189
43 5.2 2.2 7.4 10.4 1 1 1 0.05398725
52 6.2 2.2 17.1 26.1 1 1 1 -0.05389869
39 4.2 3.2 6.4 7.4 1 1 1 0.05351933
43 5.2 2.2 14.1 20.1 1 1 1 0.05324943
39 4.2 3.2 18.2 18.2 1 1 1 -0.05323450
43 5.2 2.2 19.1 24.1 1 1 1 -0.05311995
55 6.2 4.2 3.4 10.4 1 1 1 0.05305490
39 4.2 3.2 22.1 31.1 1 1 1 0.05302042
39 4.2 3.2 10.4 12.4 1 1 1 0.05283122
43 5.2 2.2 22.1 22.1 1 1 1 -0.05276750
43 5.2 2.2 6.4 12.4 1 1 1 0.05273171
39 4.2 3.2 6.4 6.4 1 1 1 -0.05257986
55 6.2 4.2 24.1 24.1 1 1 1 0.05256978
43 5.2 2.2 17.1 26.1 1 1 1 -0.05255579
39 4.2 3.2 12.2 12.2 1 1 1 -0.05251703
52 6.2 2.2 13.2 20.2 1 1 1 -0.05241703
52 6.2 2.2 14.1 14.1 1 1 1 -0.05237752
55 6.2 4.2 17.1 22.1 1 1 1 0.05232748
52 6.2 2.2 29.1 31.1 1 1 1 0.05232516
43 5.2 2.2 13.2 20.2 1 1 1 -0.05211962
52 6.2 2.2 25.2 25.2 1 1 1 -0.05194316
34 3.2 3.2 17.1 17.1 1 1 1 0.05190656
55 6.2 4.2 3.4 12.4 1 1 1 -0.05190612
39 4.2 3.2 17.1 37.1 1 1 1 0.05190112
55 6.2 4.2 37.1 37.1 1 1 1 0.05186331
55 6.2 4.2 43.1 43.1 1 1 1 0.05171625
34 3.2 3.2 3.4 3.4 1 1 1 0.05171373
39 4.2 3.2 8.2 13.2 1 1 1 -0.05169702
47 5.2 4.2 15.2 15.2 1 1 1 0.05159900
39 4.2 3.2 26.1 31.1 1 1 1 0.05155022
52 6.2 2.2 26.1 28.1 1 1 1 -0.05154779
55 6.2 4.2 17.1 31.1 1 1 1 -0.05152171
39 4.2 3.2 19.1 29.1 1 1 1 -0.05142952
43 5.2 2.2 29.1 31.1 1 1 1 0.05126871
55 6.2 4.2 20.1 28.1 1 1 1 0.05125800
43 5.2 2.2 14.1 14.1 1 1 1 -0.05110671
52 6.2 2.2 29.1 43.1 1 1 1 -0.05095204
55 6.2 4.2 6.4 7.4 1 1 1 -0.05088593
43 5.2 2.2 25.2 25.2 1 1 1 -0.05067673
39 4.2 3.2 7.4 12.4 1 1 1 -0.05064364
55 6.2 4.2 18.2 18.2 1 1 1 0.05054593
55 6.2 4.2 22.1 31.1 1 1 1 -0.05033006
52 6.2 2.2 22.1 26.1 1 1 1 -0.05029610
52 6.2 2.2 14.1 23.1 1 1 1 -0.05027977
34 3.2 3.2 11.2 11.2 1 1 1 0.05011700
55 6.2 4.2 10.4 12.4 1 1 1 -0.05009603
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 0.00136219 -0.00295989 0.59566588
Singles 0.04482281 -0.10176485 -0.22137237
Pairs 0.11558097 -0.44885010 -0.97639816
Total 1.16176597 -0.55357484 -0.60210465
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.75377526
Nuclear energy 96.06069849
Kinetic energy 154.07795389
One electron energy -396.17348849
Two electron energy 145.75691009
Virial quotient -1.00180380
Correlation energy -0.60210465
!RSPT2 STATE 1.1 Energy -154.355879910664
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.71772113
Dipole moment /Debye 0.00000000 0.00000000 -1.82414567
!RSPT expec <1.1|H|1.1> -154.287913801354
Correlation energy -0.62054396
!RSPT3 STATE 1.1 Energy -154.374319221278
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 62.18 46.19 2.94 12.90 0.02
REAL TIME * 67.84 SEC
DISK USED * 3.12 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
2 -153.55633818
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1888D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.16D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -15.16117906
Zeroth-order total energy: -95.63280963
First-order energy: -57.92352855
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 1.04499777 -0.01349933 -153.56983751 -0.01349933 -0.51645771 0.45D-01 0.11D+00 2.59
2 1 2 1.15433049 -0.57203091 -154.12836909 -0.55853158 -0.00084464 0.64D-04 0.98D-04 3.99
3 1 2 1.15718609 -0.57331059 -154.12964876 -0.00127967 -0.00023790 0.87D-06 0.23D-06 5.36
4 1 2 1.15729835 -0.57334648 -154.12968466 -0.00003590 -0.00000781 0.49D-08 0.86D-08 6.75
5 1 2 1.15730377 -0.57334814 -154.12968631 -0.00000166 -0.00000159 0.35D-09 0.60D-10 8.12
6 1 2 1.15730428 -0.57334829 -154.12968646 -0.00000015 -0.00000010 0.29D-11 0.85D-11 9.49
7 1 2 1.15730435 -0.57334831 -154.12968648 -0.00000002 -0.00000002 0.52D-12 0.77D-13 10.87
Energies without level shift correction:
7 1 2 1.15730435 -0.52615700 -154.08249518
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00464154 0.00215648
Space S -0.10277145 0.04572680
Space P -0.41874401 0.10942107
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 20.5%
S 15.6% 7.6%
P 0.3% 48.5% 2.5%
Initialization: 1.7%
Other: 3.2%
Total CPU: 10.9 seconds
=====================================
gnormi= 1.00215648 gnorms= 0.04572680 gnormp= 0.10942107 gnorm= 1.15730435
ecorri= -0.00464154 ecorrs= -0.10277145 ecorrp= -0.41874401 ecorr= -0.57334831
Reference coefficients greater than 0.0500000
=============================================
222222/\0002220 0.9564503
222222/00\02220 0.1557141
222220/\0002222 -0.0997858
222222/0\002220 0.0755309
2222220/00\2220 -0.0722628
22222/0\0002222 -0.0652370
222222/000\2220 0.0640076
2222220/0\02220 0.0569147
22222//\00\2220 0.0565209
22222/\/00\2220 0.0553003
2222220/\002220 0.0516421
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
26 1.2 1.2 3.4 3.4 1 1 1 0.40281400
26 1.2 1.2 17.1 17.1 1 1 1 0.30259558
26 1.2 1.2 2.4 3.4 1 1 1 0.26108598
26 1.2 1.2 12.1 17.1 1 1 1 -0.24713216
27 2.2 1.2 17.1 17.1 1 1 1 -0.23808967
26 1.2 1.2 9.1 17.1 1 1 1 0.21006905
26 1.2 1.2 9.1 19.1 1 1 1 0.20512296
26 1.2 1.2 9.1 14.1 1 1 1 0.20336269
26 1.2 1.2 14.1 14.1 1 1 1 0.20094790
26 1.2 1.2 17.1 19.1 1 1 1 0.19871346
26 1.2 1.2 10.1 14.1 1 1 1 -0.19522372
27 2.2 1.2 12.1 17.1 1 1 1 0.19372248
26 1.2 1.2 12.1 19.1 1 1 1 -0.19336765
26 1.2 1.2 12.1 14.1 1 1 1 -0.18834481
26 1.2 1.2 14.1 17.1 1 1 1 0.18829433
26 1.2 1.2 10.1 19.1 1 1 1 -0.18388218
26 1.2 1.2 12.1 29.1 1 1 1 -0.16903717
26 1.2 1.2 13.1 19.1 1 1 1 0.16832815
26 1.2 1.2 12.1 18.1 1 1 1 -0.16675834
26 1.2 1.2 19.1 19.1 1 1 1 0.16437160
27 2.2 1.2 9.1 17.1 1 1 1 -0.16418731
26 1.2 1.2 10.1 17.1 1 1 1 -0.16387819
26 1.2 1.2 9.1 18.1 1 1 1 0.16342996
26 1.2 1.2 13.1 17.1 1 1 1 0.16177530
26 1.2 1.2 14.1 19.1 1 1 1 0.16078396
27 2.2 1.2 9.1 19.1 1 1 1 -0.15999976
26 1.2 1.2 13.1 14.1 1 1 1 0.15977570
26 1.2 1.2 3.4 7.4 1 1 1 -0.15965661
27 2.2 1.2 9.1 14.1 1 1 1 -0.15881879
27 2.2 1.2 14.1 14.1 1 1 1 -0.15718722
27 2.2 1.2 17.1 19.1 1 1 1 -0.15610047
26 1.2 1.2 10.1 10.1 1 1 1 0.15261858
27 2.2 1.2 10.1 14.1 1 1 1 0.15222969
27 2.2 1.2 12.1 19.1 1 1 1 0.15089129
26 1.2 1.2 9.1 29.1 1 1 1 0.15033005
27 2.2 1.2 12.1 14.1 1 1 1 0.14749483
27 2.2 1.2 14.1 17.1 1 1 1 -0.14713763
26 1.2 1.2 17.1 24.1 1 1 1 0.14693168
26 1.2 1.2 9.1 13.1 1 1 1 0.14616350
26 1.2 1.2 12.1 20.1 1 1 1 0.14380887
27 2.2 1.2 10.1 19.1 1 1 1 0.14318226
26 1.2 1.2 9.1 10.1 1 1 1 -0.14109380
26 1.2 1.2 10.1 13.1 1 1 1 -0.13998068
26 1.2 1.2 14.1 18.1 1 1 1 0.13926098
26 1.2 1.2 12.1 24.1 1 1 1 -0.13903620
26 1.2 1.2 12.1 13.1 1 1 1 -0.13714617
26 1.2 1.2 11.1 17.1 1 1 1 0.13672928
26 1.2 1.2 17.1 22.1 1 1 1 0.13384207
26 1.2 1.2 17.1 18.1 1 1 1 0.13345935
26 1.2 1.2 13.1 13.1 1 1 1 0.13283761
27 2.2 1.2 12.1 29.1 1 1 1 0.13254315
26 1.2 1.2 9.1 20.1 1 1 1 -0.13137079
27 2.2 1.2 13.1 19.1 1 1 1 -0.13102793
26 1.2 1.2 10.1 12.1 1 1 1 0.13030504
26 1.2 1.2 17.1 29.1 1 1 1 0.13012816
26 1.2 1.2 3.4 4.4 1 1 1 0.12957914
27 2.2 1.2 12.1 18.1 1 1 1 0.12928280
27 2.2 1.2 19.1 19.1 1 1 1 -0.12873841
26 1.2 1.2 11.1 14.1 1 1 1 0.12846676
27 2.2 1.2 10.1 17.1 1 1 1 0.12774096
27 2.2 1.2 13.1 17.1 1 1 1 -0.12624730
27 2.2 1.2 9.1 18.1 1 1 1 -0.12592744
27 2.2 1.2 14.1 19.1 1 1 1 -0.12586681
27 2.2 1.2 13.1 14.1 1 1 1 -0.12464851
26 1.2 1.2 10.1 18.1 1 1 1 -0.12450786
26 1.2 1.2 2.4 7.4 1 1 1 -0.12421710
26 1.2 1.2 2.4 6.4 1 1 1 0.12417870
26 1.2 1.2 9.1 24.1 1 1 1 0.12375813
26 1.2 1.2 18.1 19.1 1 1 1 0.11892289
26 1.2 1.2 19.1 22.1 1 1 1 0.11891498
26 1.2 1.2 17.1 30.1 1 1 1 -0.11884346
27 2.2 1.2 10.1 10.1 1 1 1 -0.11879587
27 2.2 1.2 9.1 29.1 1 1 1 -0.11731343
27 2.2 1.2 17.1 24.1 1 1 1 -0.11621932
27 2.2 1.2 9.1 13.1 1 1 1 -0.11376595
26 1.2 1.2 3.4 8.4 1 1 1 -0.11360300
27 2.2 1.2 12.1 20.1 1 1 1 -0.11296838
26 1.2 1.2 11.2 12.2 1 1 1 -0.11168161
26 1.2 1.2 14.1 22.1 1 1 1 0.11088709
27 2.2 1.2 9.1 10.1 1 1 1 0.11000294
27 2.2 1.2 12.1 24.1 1 1 1 0.10918420
27 2.2 1.2 10.1 13.1 1 1 1 0.10890291
26 1.2 1.2 9.1 30.1 1 1 1 -0.10836367
27 2.2 1.2 14.1 18.1 1 1 1 -0.10828488
27 2.2 1.2 11.1 17.1 1 1 1 -0.10707791
27 2.2 1.2 12.1 13.1 1 1 1 0.10671165
26 1.2 1.2 10.1 22.1 1 1 1 -0.10583786
26 1.2 1.2 19.1 28.1 1 1 1 0.10527522
27 2.2 1.2 17.1 22.1 1 1 1 -0.10510307
26 1.2 1.2 13.1 18.1 1 1 1 0.10467640
27 2.2 1.2 17.1 18.1 1 1 1 -0.10428231
26 1.2 1.2 12.1 21.1 1 1 1 -0.10427796
27 2.2 1.2 17.1 29.1 1 1 1 -0.10375074
27 2.2 1.2 13.1 13.1 1 1 1 -0.10327847
26 1.2 1.2 19.1 30.1 1 1 1 -0.10304397
27 2.2 1.2 9.1 20.1 1 1 1 0.10294191
26 1.2 1.2 10.1 30.1 1 1 1 0.10291554
26 1.2 1.2 11.1 19.1 1 1 1 0.10196795
27 2.2 1.2 10.1 12.1 1 1 1 -0.10179716
26 1.2 1.2 15.1 17.1 1 1 1 0.10133017
26 1.2 1.2 9.1 22.1 1 1 1 0.10122519
26 1.2 1.2 12.1 30.1 1 1 1 0.10104385
26 1.2 1.2 17.1 20.1 1 1 1 -0.10053764
26 1.2 1.2 16.1 28.1 1 1 1 0.10043518
26 1.2 1.2 15.1 19.1 1 1 1 0.10037320
26 1.2 1.2 3.4 6.4 1 1 1 0.10033312
26 1.2 1.2 13.1 22.1 1 1 1 0.10029199
27 2.2 1.2 11.1 14.1 1 1 1 -0.10027433
26 1.2 1.2 11.1 12.1 1 1 1 -0.09996092
26 1.2 1.2 14.1 15.1 1 1 1 0.09977666
26 1.2 1.2 13.1 30.1 1 1 1 -0.09947218
26 1.2 1.2 11.1 20.1 1 1 1 -0.09913610
26 1.2 1.2 9.1 21.1 1 1 1 0.09911128
26 1.2 1.2 10.1 24.1 1 1 1 -0.09848861
27 2.2 1.2 10.1 18.1 1 1 1 0.09678062
26 1.2 1.2 9.1 23.1 1 1 1 0.09675460
27 2.2 1.2 9.1 24.1 1 1 1 -0.09636193
26 1.2 1.2 10.1 29.1 1 1 1 -0.09502982
26 1.2 1.2 16.1 19.1 1 1 1 0.09502740
26 1.2 1.2 18.1 22.1 1 1 1 0.09389205
27 2.2 1.2 17.1 30.1 1 1 1 0.09363089
26 1.2 1.2 17.1 31.1 1 1 1 -0.09332874
27 2.2 1.2 18.1 19.1 1 1 1 -0.09328300
27 2.2 1.2 19.1 22.1 1 1 1 -0.09249142
26 1.2 1.2 13.1 24.1 1 1 1 0.09133672
26 1.2 1.2 28.1 30.1 1 1 1 -0.09131551
26 1.2 1.2 12.1 22.1 1 1 1 -0.09109368
26 1.2 1.2 14.1 30.1 1 1 1 -0.09090524
26 1.2 1.2 10.1 23.1 1 1 1 -0.08996509
26 1.2 1.2 10.2 10.2 1 1 1 0.08978672
26 1.2 1.2 14.1 29.1 1 1 1 0.08860358
26 1.2 1.2 11.2 11.2 1 1 1 0.08821794
26 1.2 1.2 10.1 20.1 1 1 1 0.08814530
26 1.2 1.2 22.1 22.1 1 1 1 0.08774005
26 1.2 1.2 13.1 15.1 1 1 1 0.08705694
26 1.2 1.2 9.1 11.1 1 1 1 0.08694865
27 2.2 1.2 11.2 12.2 1 1 1 0.08670858
26 1.2 1.2 10.1 15.1 1 1 1 -0.08657493
26 1.2 1.2 8.2 14.2 1 1 1 0.08627857
27 2.2 1.2 14.1 22.1 1 1 1 -0.08623641
26 1.2 1.2 11.1 24.1 1 1 1 0.08581549
26 1.2 1.2 22.1 30.1 1 1 1 -0.08481959
26 1.2 1.2 14.1 24.1 1 1 1 0.08452045
26 1.2 1.2 11.2 20.2 1 1 1 -0.08438587
26 1.2 1.2 22.1 24.1 1 1 1 0.08426926
27 2.2 1.2 9.1 30.1 1 1 1 0.08412189
26 1.2 1.2 9.1 9.1 1 1 1 0.08316906
26 1.2 1.2 12.1 12.1 1 1 1 0.08295283
27 2.2 1.2 10.1 22.1 1 1 1 0.08211079
27 2.2 1.2 13.1 18.1 1 1 1 -0.08185311
27 2.2 1.2 19.1 30.1 1 1 1 0.08143704
26 1.2 1.2 15.1 18.1 1 1 1 0.08083401
27 2.2 1.2 12.1 21.1 1 1 1 0.08062833
27 2.2 1.2 19.1 28.1 1 1 1 -0.08045392
26 1.2 1.2 10.1 11.1 1 1 1 -0.08023342
27 2.2 1.2 10.1 30.1 1 1 1 -0.08013504
27 2.2 1.2 17.1 20.1 1 1 1 0.07969440
27 2.2 1.2 15.1 17.1 1 1 1 -0.07949660
27 2.2 1.2 11.1 19.1 1 1 1 -0.07948231
27 2.2 1.2 12.1 30.1 1 1 1 -0.07933518
26 1.2 1.2 9.1 12.1 1 1 1 -0.07925017
27 2.2 1.2 9.1 22.1 1 1 1 -0.07899925
26 1.2 1.2 12.1 23.1 1 1 1 -0.07845731
27 2.2 1.2 15.1 19.1 1 1 1 -0.07841207
27 2.2 1.2 16.1 28.1 1 1 1 -0.07839853
27 2.2 1.2 11.1 12.1 1 1 1 0.07838704
27 2.2 1.2 14.1 15.1 1 1 1 -0.07828539
26 1.2 1.2 19.1 24.1 1 1 1 0.07807634
27 2.2 1.2 13.1 30.1 1 1 1 0.07779976
27 2.2 1.2 13.1 22.1 1 1 1 -0.07773814
26 1.2 1.2 11.1 29.1 1 1 1 0.07768265
27 2.2 1.2 11.1 20.1 1 1 1 0.07755991
26 1.2 1.2 15.1 29.1 1 1 1 0.07722184
27 2.2 1.2 10.1 24.1 1 1 1 0.07680984
27 2.2 1.2 9.1 23.1 1 1 1 -0.07636943
26 1.2 1.2 13.1 29.1 1 1 1 0.07576261
27 2.2 1.2 9.1 21.1 1 1 1 -0.07565180
26 1.2 1.2 14.2 15.2 1 1 1 0.07561692
26 1.2 1.2 13.1 16.1 1 1 1 0.07551167
27 2.2 1.2 16.1 19.1 1 1 1 -0.07469902
26 1.2 1.2 14.1 20.1 1 1 1 -0.07466724
26 1.2 1.2 5.4 5.4 1 1 1 0.07449163
27 2.2 1.2 10.1 29.1 1 1 1 0.07440049
27 2.2 1.2 17.1 31.1 1 1 1 0.07427728
27 2.2 1.2 18.1 22.1 1 1 1 -0.07331807
26 1.2 1.2 17.1 26.1 1 1 1 0.07276626
26 1.2 1.2 8.2 10.2 1 1 1 0.07267586
26 1.2 1.2 18.1 24.1 1 1 1 0.07262827
27 2.2 1.2 11.2 11.2 1 1 1 -0.07251269
26 1.2 1.2 16.1 17.1 1 1 1 0.07250053
26 1.2 1.2 16.1 22.1 1 1 1 0.07221881
27 2.2 1.2 10.2 10.2 1 1 1 -0.07201927
27 2.2 1.2 13.1 24.1 1 1 1 -0.07168046
27 2.2 1.2 12.1 22.1 1 1 1 0.07132224
26 1.2 1.2 18.1 30.1 1 1 1 -0.07125883
27 2.2 1.2 14.1 30.1 1 1 1 0.07117654
27 2.2 1.2 28.1 30.1 1 1 1 0.07072574
27 2.2 1.2 10.1 23.1 1 1 1 0.07064043
26 1.2 1.2 7.4 7.4 1 1 1 0.07040198
26 1.2 1.2 11.1 18.1 1 1 1 0.07034257
26 1.2 1.2 13.1 23.1 1 1 1 0.07019837
27 2.2 1.2 14.1 29.1 1 1 1 -0.07006468
26 1.2 1.2 12.1 27.1 1 1 1 -0.06961407
26 1.2 1.2 11.1 13.1 1 1 1 0.06938800
27 2.2 1.2 22.1 22.1 1 1 1 -0.06934871
27 2.2 1.2 10.1 20.1 1 1 1 -0.06933051
26 1.2 1.2 24.1 28.1 1 1 1 0.06817994
27 2.2 1.2 9.1 11.1 1 1 1 -0.06809228
27 2.2 1.2 13.1 15.1 1 1 1 -0.06786979
27 2.2 1.2 10.1 15.1 1 1 1 0.06777540
26 1.2 1.2 19.1 31.1 1 1 1 -0.06744732
27 2.2 1.2 12.1 12.1 1 1 1 -0.06731517
27 2.2 1.2 8.2 14.2 1 1 1 -0.06714202
27 2.2 1.2 11.1 24.1 1 1 1 -0.06710723
26 1.2 1.2 17.1 25.1 1 1 1 -0.06646141
27 2.2 1.2 14.1 24.1 1 1 1 -0.06619306
27 2.2 1.2 22.1 30.1 1 1 1 0.06616303
27 2.2 1.2 22.1 24.1 1 1 1 -0.06608294
26 1.2 1.2 30.1 30.1 1 1 1 0.06597815
27 2.2 1.2 9.1 9.1 1 1 1 -0.06591739
26 1.2 1.2 3.4 5.4 1 1 1 0.06577062
26 1.2 1.2 10.1 21.1 1 1 1 -0.06477819
26 1.2 1.2 24.1 26.1 1 1 1 0.06451031
26 1.2 1.2 17.1 21.1 1 1 1 0.06395457
26 1.2 1.2 11.1 22.1 1 1 1 0.06386629
26 1.2 1.2 10.2 12.2 1 1 1 -0.06381948
27 2.2 1.2 9.1 12.1 1 1 1 0.06375564
26 1.2 1.2 9.1 25.1 1 1 1 -0.06332365
27 2.2 1.2 15.1 18.1 1 1 1 -0.06276983
27 2.2 1.2 10.1 11.1 1 1 1 0.06257728
27 2.2 1.2 19.1 24.1 1 1 1 -0.06252686
27 2.2 1.2 12.1 23.1 1 1 1 0.06219756
26 1.2 1.2 12.1 26.1 1 1 1 -0.06207157
26 1.2 1.2 9.1 31.1 1 1 1 -0.06174408
26 1.2 1.2 10.1 25.1 1 1 1 0.06154591
27 2.2 1.2 11.1 29.1 1 1 1 -0.06106756
26 1.2 1.2 13.1 28.1 1 1 1 0.06104652
26 1.2 1.2 18.1 18.1 1 1 1 0.06101660
26 1.2 1.2 12.1 31.1 1 1 1 0.06097041
26 1.2 1.2 10.2 15.2 1 1 1 0.06067968
27 2.2 1.2 15.1 29.1 1 1 1 -0.06054098
26 1.2 1.2 11.1 11.1 1 1 1 0.06037546
26 1.2 1.2 8.4 8.4 1 1 1 0.06026979
26 1.2 1.2 14.1 21.1 1 1 1 0.06000987
27 2.2 1.2 13.1 29.1 1 1 1 -0.05966099
27 2.2 1.2 14.1 20.1 1 1 1 0.05950530
26 1.2 1.2 11.1 23.1 1 1 1 0.05900089
26 1.2 1.2 14.1 23.1 1 1 1 0.05897967
27 2.2 1.2 13.1 16.1 1 1 1 -0.05897369
26 1.2 1.2 10.1 16.1 1 1 1 -0.05886968
26 1.2 1.2 12.1 25.1 1 1 1 0.05883411
26 1.2 1.2 14.1 31.1 1 1 1 -0.05839237
26 1.2 1.2 13.1 25.1 1 1 1 -0.05822365
26 1.2 1.2 19.1 29.1 1 1 1 0.05790439
26 1.2 1.2 10.1 31.1 1 1 1 0.05758859
27 2.2 1.2 17.1 26.1 1 1 1 -0.05755760
26 1.2 1.2 11.1 30.1 1 1 1 -0.05742427
26 1.2 1.2 15.1 20.1 1 1 1 -0.05740348
26 1.2 1.2 17.1 23.1 1 1 1 0.05689439
27 2.2 1.2 8.2 10.2 1 1 1 -0.05683476
26 1.2 1.2 2.4 2.4 1 1 1 0.05667881
27 2.2 1.2 16.1 17.1 1 1 1 -0.05661387
26 1.2 1.2 5.4 7.4 1 1 1 -0.05645905
26 1.2 1.2 21.1 22.1 1 1 1 0.05633839
26 1.2 1.2 24.1 29.1 1 1 1 0.05614510
27 2.2 1.2 16.1 22.1 1 1 1 -0.05614393
27 2.2 1.2 18.1 24.1 1 1 1 -0.05603618
26 1.2 1.2 20.1 35.1 1 1 1 -0.05546151
26 1.2 1.2 13.1 20.1 1 1 1 -0.05532179
27 2.2 1.2 13.1 23.1 1 1 1 -0.05519362
27 2.2 1.2 12.1 27.1 1 1 1 0.05499337
26 1.2 1.2 4.4 6.4 1 1 1 0.05497171
27 2.2 1.2 11.1 18.1 1 1 1 -0.05481881
26 1.2 1.2 6.4 8.4 1 1 1 -0.05480636
26 1.2 1.2 20.1 26.1 1 1 1 -0.05438097
27 2.2 1.2 18.1 30.1 1 1 1 0.05437319
27 2.2 1.2 11.1 13.1 1 1 1 -0.05400990
26 1.2 1.2 24.1 31.1 1 1 1 -0.05375183
26 1.2 1.2 18.1 23.1 1 1 1 0.05359570
26 1.2 1.2 9.3 9.3 1 1 1 0.05343314
26 1.2 1.2 15.1 21.1 1 1 1 0.05316922
27 2.2 1.2 19.1 31.1 1 1 1 0.05311730
27 2.2 1.2 17.1 25.1 1 1 1 0.05282188
26 1.2 1.2 16.1 30.1 1 1 1 -0.05259673
27 2.2 1.2 24.1 28.1 1 1 1 -0.05254545
26 1.2 1.2 17.1 27.1 1 1 1 0.05221767
26 1.2 1.2 21.1 28.1 1 1 1 0.05208579
26 1.2 1.2 19.1 25.1 1 1 1 -0.05182989
26 1.2 1.2 2.4 5.4 1 1 1 0.05150064
26 1.2 1.2 13.1 31.1 1 1 1 -0.05112631
26 1.2 1.2 15.1 30.1 1 1 1 -0.05109990
27 2.2 1.2 30.1 30.1 1 1 1 -0.05090573
26 1.2 1.2 15.1 24.1 1 1 1 0.05072414
26 1.2 1.2 9.1 27.1 1 1 1 0.05065197
26 1.2 1.2 16.1 18.1 1 1 1 0.05063313
27 2.2 1.2 24.1 26.1 1 1 1 -0.05055579
26 1.2 1.2 9.1 15.1 1 1 1 0.05052715
26 1.2 1.2 11.1 21.1 1 1 1 0.05046915
27 2.2 1.2 10.1 21.1 1 1 1 0.05027650
27 2.2 1.2 17.1 21.1 1 1 1 -0.05006735
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00215648 -0.00464154 0.56323260
Singles 0.04572680 -0.10277145 -0.22397816
Pairs 0.10942107 -0.41874399 -0.91260275
Total 1.15730435 -0.52615699 -0.57334831
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.55633818
Nuclear energy 96.06069849
Kinetic energy 153.70925285
One electron energy -392.56060090
Two electron energy 142.37021593
Virial quotient -1.00273525
Correlation energy -0.57334831
!RSPT2 STATE 2.1 Energy -154.129686482768
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.03819725
Dipole moment /Debye 0.00000000 0.00000000 0.09708138
!RSPT expec <2.1|H|2.1> -154.068349074592
Correlation energy -0.59255244
!RSPT3 STATE 2.1 Energy -154.148890616408
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 106.96 44.78 46.19 2.94 12.90 0.02
REAL TIME * 113.20 SEC
DISK USED * 3.12 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
3 -153.51113403
2 -153.55633818
1 -153.75377526
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -15.35362443
Zeroth-order total energy: -95.82525500
First-order energy: -57.68587903
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 1.04600556 -0.01380167 -153.52493569 -0.01380167 -0.51513790 0.46D-01 0.11D+00 3.72
2 1 3 1.15364526 -0.57087048 -154.08200451 -0.55706882 -0.00084533 0.78D-04 0.10D-03 5.10
3 1 3 1.15673520 -0.57225575 -154.08338978 -0.00138527 -0.00024007 0.76D-06 0.23D-06 6.50
4 1 3 1.15686580 -0.57229709 -154.08343112 -0.00004133 -0.00000719 0.38D-08 0.42D-08 7.88
5 1 3 1.15687126 -0.57229875 -154.08343277 -0.00000166 -0.00000146 0.85D-10 0.29D-10 9.25
6 1 3 1.15687172 -0.57229888 -154.08343291 -0.00000014 -0.00000008 0.85D-12 0.96D-12 10.62
7 1 3 1.15687176 -0.57229889 -154.08343292 -0.00000001 -0.00000001 0.39D-13 0.12D-13 11.99
Energies without level shift correction:
7 1 3 1.15687176 -0.52523736 -154.03637139
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00461036 0.00215338
Space S -0.10348462 0.04667980
Space P -0.41714238 0.10803858
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 27.9%
S 14.4% 6.8%
P 0.2% 43.8% 2.0%
Initialization: 1.7%
Other: 3.2%
Total CPU: 12.0 seconds
=====================================
gnormi= 1.00215338 gnorms= 0.04667980 gnormp= 0.10803858 gnorm= 1.15687176
ecorri= -0.00461036 ecorrs= -0.10348462 ecorrp= -0.41714238 ecorr= -0.57229889
Reference coefficients greater than 0.0500000
=============================================
222222/0\002220 0.9610532
222222/00\02220 -0.1093403
222220/0\002222 -0.1037876
22222/00\002222 -0.0742091
222222/000\2220 0.0660316
222222002002220 0.0653001
222222/\0002220 -0.0614553
22222/\00002222 -0.0558486
22222/20\002220 0.0553560
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
67 1.4 1.4 3.4 3.4 1 1 1 -0.10524508
37 4.2 2.2 3.4 3.4 1 1 1 -0.10316011
26 1.2 1.2 3.4 3.4 1 1 1 -0.08910241
37 4.2 2.2 14.1 14.1 1 1 1 -0.05763018
67 1.4 1.4 14.1 14.1 1 1 1 -0.05660814
37 4.2 2.2 13.1 19.1 1 1 1 -0.05577452
37 4.2 2.2 10.1 19.1 1 1 1 0.05510059
67 1.4 1.4 10.1 19.1 1 1 1 0.05396062
67 1.4 1.4 13.1 19.1 1 1 1 -0.05376375
67 1.4 1.4 14.1 19.1 1 1 1 -0.05192555
37 4.2 2.2 19.1 19.1 1 1 1 -0.05179934
37 4.2 2.2 14.1 19.1 1 1 1 -0.05160482
37 4.2 2.2 10.1 14.1 1 1 1 0.05141291
67 1.4 1.4 10.1 14.1 1 1 1 0.05069145
67 1.4 1.4 19.1 19.1 1 1 1 -0.05005724
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00215338 -0.00461036 0.56225197
Singles 0.04667980 -0.10348462 -0.22551378
Pairs 0.10803858 -0.41714237 -0.90903708
Total 1.15687176 -0.52523735 -0.57229889
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.51113403
Nuclear energy 96.06069849
Kinetic energy 153.77258565
One electron energy -392.17213404
Two electron energy 142.02800264
Virial quotient -1.00202147
Correlation energy -0.57229889
!RSPT2 STATE 3.1 Energy -154.083432918769
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.39471211
Dipole moment /Debye 0.00000000 0.00000000 -3.54477241
!RSPT expec <3.1|H|3.1> -154.022287567665
Correlation energy -0.59133910
!RSPT3 STATE 3.1 Energy -154.102473123859
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 152.88 45.91 44.78 46.19 2.94 12.90 0.02
REAL TIME * 159.74 SEC
DISK USED * 3.12 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
4 -153.47338937
2 -153.55633818
3 -153.51113403
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4166D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2113D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.14D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -15.34961612
Zeroth-order total energy: -95.82124668
First-order energy: -57.65214268
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 4 1.04615907 -0.01384772 -153.48723709 -0.01384772 -0.51464902 0.46D-01 0.10D+00 4.81
2 1 4 1.15378745 -0.57109173 -154.04448110 -0.55724401 -0.00098990 0.78D-04 0.10D-03 6.20
3 1 4 1.15716244 -0.57257141 -154.04596078 -0.00147968 -0.00023483 0.82D-06 0.25D-06 7.60
4 1 4 1.15730561 -0.57261660 -154.04600597 -0.00004520 -0.00000836 0.51D-08 0.46D-08 8.97
5 1 4 1.15731238 -0.57261866 -154.04600803 -0.00000206 -0.00000148 0.11D-09 0.38D-10 10.35
6 1 4 1.15731295 -0.57261883 -154.04600819 -0.00000017 -0.00000010 0.13D-11 0.11D-11 11.72
7 1 4 1.15731300 -0.57261884 -154.04600821 -0.00000001 -0.00000001 0.42D-13 0.20D-13 13.09
Energies without level shift correction:
7 1 4 1.15731300 -0.52542494 -153.99881431
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00468330 0.00217425
Space S -0.10429064 0.04703961
Space P -0.41645100 0.10809914
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 33.9%
S 13.5% 6.3%
P 0.2% 40.3% 1.7%
Initialization: 1.5%
Other: 2.7%
Total CPU: 13.1 seconds
=====================================
gnormi= 1.00217425 gnorms= 0.04703961 gnormp= 0.10809914 gnorm= 1.15731300
ecorri= -0.00468330 ecorrs= -0.10429064 ecorrp= -0.41645100 ecorr= -0.57261884
Reference coefficients greater than 0.0500000
=============================================
222222/00\02220 0.8732141
222222/000\2220 0.3971799
222222/\0002220 -0.1714024
222220/00\02222 -0.0967644
22222/000\02222 -0.0662079
222222/0\002220 0.0606112
22222/200\02220 0.0591178
222222000202220 0.0556673
22222/\00202220 -0.0523971
22222200/\02220 0.0514455
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
44 5.2 2.2 17.1 20.1 1 1 1 0.15185995
44 5.2 2.2 17.1 17.1 1 1 1 -0.13242981
44 5.2 2.2 14.1 17.1 1 1 1 -0.12674175
44 5.2 2.2 3.4 5.4 1 1 1 -0.11758653
44 5.2 2.2 12.1 17.1 1 1 1 0.10918814
44 5.2 2.2 12.1 14.1 1 1 1 0.10485976
44 5.2 2.2 20.1 20.1 1 1 1 -0.10075328
44 5.2 2.2 12.1 20.1 1 1 1 -0.09813648
44 5.2 2.2 11.1 17.1 1 1 1 -0.09730299
44 5.2 2.2 17.1 29.1 1 1 1 -0.09490295
44 5.2 2.2 12.1 19.1 1 1 1 0.09371936
44 5.2 2.2 17.1 18.1 1 1 1 -0.09067375
44 5.2 2.2 20.1 29.1 1 1 1 0.08816693
44 5.2 2.2 11.1 19.1 1 1 1 -0.08789343
44 5.2 2.2 12.1 29.1 1 1 1 0.08456878
44 5.2 2.2 11.1 14.1 1 1 1 -0.08430438
44 5.2 2.2 19.1 20.1 1 1 1 0.07934271
44 5.2 2.2 11.1 18.1 1 1 1 -0.07889938
44 5.2 2.2 10.1 17.1 1 1 1 0.07792428
44 5.2 2.2 13.1 17.1 1 1 1 -0.07781405
44 5.2 2.2 14.1 20.1 1 1 1 0.07764181
44 5.2 2.2 12.1 24.1 1 1 1 0.07659142
44 5.2 2.2 8.2 8.2 1 1 1 0.07645198
44 5.2 2.2 11.1 29.1 1 1 1 -0.07502714
44 5.2 2.2 12.1 12.1 1 1 1 -0.07493894
44 5.2 2.2 11.1 20.1 1 1 1 0.07359305
44 5.2 2.2 17.1 19.1 1 1 1 -0.07221757
44 5.2 2.2 20.1 24.1 1 1 1 0.07185248
44 5.2 2.2 9.1 17.1 1 1 1 -0.07045312
39 4.2 3.2 17.1 20.1 1 1 1 0.06811347
44 5.2 2.2 17.1 28.1 1 1 1 0.06732913
67 1.4 1.4 17.1 20.1 1 1 1 -0.06724104
44 5.2 2.2 17.1 24.1 1 1 1 -0.06501863
44 5.2 2.2 8.2 15.2 1 1 1 0.06388761
44 5.2 2.2 15.2 15.2 1 1 1 0.06347622
39 4.2 3.2 17.1 17.1 1 1 1 -0.06335222
44 5.2 2.2 5.4 7.4 1 1 1 0.06333520
44 5.2 2.2 20.1 27.1 1 1 1 0.06325145
44 5.2 2.2 12.1 18.1 1 1 1 0.06199129
67 1.4 1.4 17.1 17.1 1 1 1 0.06085870
49 5.2 5.2 17.1 20.1 1 1 1 -0.06066286
44 5.2 2.2 11.1 13.1 1 1 1 -0.06046696
44 5.2 2.2 5.4 6.4 1 1 1 -0.05964887
27 2.2 1.2 17.1 20.1 1 1 1 0.05827707
44 5.2 2.2 11.1 24.1 1 1 1 -0.05818418
44 5.2 2.2 9.1 12.1 1 1 1 0.05813464
44 5.2 2.2 13.1 20.1 1 1 1 0.05812928
67 1.4 1.4 12.1 17.1 1 1 1 -0.05770744
26 1.2 1.2 17.1 20.1 1 1 1 -0.05716821
44 5.2 2.2 22.1 22.1 1 1 1 0.05648400
39 4.2 3.2 12.1 17.1 1 1 1 0.05626418
44 5.2 2.2 8.2 10.2 1 1 1 0.05583697
44 5.2 2.2 14.1 14.1 1 1 1 -0.05577663
67 1.4 1.4 14.1 17.1 1 1 1 0.05542587
39 4.2 3.2 14.1 17.1 1 1 1 -0.05527755
44 5.2 2.2 12.1 23.1 1 1 1 0.05434001
49 5.2 5.2 17.1 17.1 1 1 1 0.05410204
27 2.2 1.2 17.1 17.1 1 1 1 -0.05409095
55 6.2 4.2 17.1 20.1 1 1 1 -0.05390488
44 5.2 2.2 12.1 30.1 1 1 1 -0.05360131
44 5.2 2.2 11.1 21.1 1 1 1 -0.05355097
44 5.2 2.2 18.1 20.1 1 1 1 0.05348286
44 5.2 2.2 9.1 20.1 1 1 1 0.05308305
44 5.2 2.2 11.1 30.1 1 1 1 0.05297454
44 5.2 2.2 3.4 8.4 1 1 1 -0.05246022
44 5.2 2.2 8.2 11.2 1 1 1 -0.05225520
44 5.2 2.2 10.1 11.1 1 1 1 0.05219631
37 4.2 2.2 17.1 20.1 1 1 1 -0.05155587
39 4.2 3.2 3.4 5.4 1 1 1 -0.05145832
44 5.2 2.2 12.1 13.1 1 1 1 0.05141060
44 5.2 2.2 9.1 14.1 1 1 1 -0.05101562
26 1.2 1.2 17.1 17.1 1 1 1 0.05097581
44 5.2 2.2 12.1 21.1 1 1 1 0.05026867
67 1.4 1.4 3.4 5.4 1 1 1 0.05023031
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00217425 -0.00468330 0.56241092
Singles 0.04703961 -0.10429064 -0.22731614
Pairs 0.10809914 -0.41645099 -0.90771362
Total 1.15731300 -0.52542493 -0.57261884
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.47338937
Nuclear energy 96.06069849
Kinetic energy 153.75560764
One electron energy -392.12722650
Two electron energy 142.02051981
Virial quotient -1.00188872
Correlation energy -0.57261884
!RSPT2 STATE 4.1 Energy -154.046008209602
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.35714500
Dipole moment /Debye 0.00000000 0.00000000 -0.90771258
!RSPT expec <4.1|H|4.1> -153.984200713405
Correlation energy -0.59116861
!RSPT3 STATE 4.1 Energy -154.064557979414
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 199.96 47.09 45.91 44.78 46.19 2.94 12.90 0.02
REAL TIME * 207.43 SEC
DISK USED * 3.12 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
5 -153.41694589
2 -153.55633818
3 -153.51113403
4 -153.47338937
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1607D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-06
Number of N-2 electron functions: 220
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1816103
Total number of contracted configurations: 3719203
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -13.12412754
Zeroth-order total energy: -93.59575811
First-order energy: -59.82118777
Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463606 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 5 1.07985636 -0.02395691 -153.44090279 -0.02395691 -0.60199948 0.80D-01 0.13D+00 7.22
2 1 5 1.20413335 -0.65273320 -154.06967909 -0.62877629 0.00332767 0.62D-03 0.49D-03 8.60
3 1 5 1.19803144 -0.65249811 -154.06944399 0.00023509 -0.00093747 0.19D-04 0.64D-05 9.98
4 1 5 1.19847596 -0.65265543 -154.06960131 -0.00015732 0.00008740 0.50D-06 0.26D-06 11.34
5 1 5 1.19844605 -0.65264709 -154.06959297 0.00000834 -0.00001682 0.27D-07 0.58D-08 12.69
6 1 5 1.19845027 -0.65264837 -154.06959426 -0.00000128 0.00000233 0.75D-09 0.65D-09 14.05
7 1 5 1.19845013 -0.65264833 -154.06959422 0.00000004 -0.00000049 0.86D-10 0.14D-10 15.41
Energies without level shift correction:
7 1 5 1.19845013 -0.59311329 -154.01005918
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00450605 0.00225137
Space S -0.13061980 0.07372645
Space P -0.45798744 0.12247232
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 44.5%
S 11.2% 5.4%
P 0.2% 33.7% 1.5%
Initialization: 1.2%
Other: 2.3%
Total CPU: 15.4 seconds
=====================================
gnormi= 1.00225137 gnorms= 0.07372645 gnormp= 0.12247232 gnorm= 1.19845013
ecorri= -0.00450605 ecorrs= -0.13061980 ecorrp= -0.45798744 ecorr= -0.65264833
Reference coefficients greater than 0.0500000
=============================================
222222/000\2220 0.8486056
222222/00\02220 -0.3674258
222222200002220 -0.1741227
222222/0\002220 -0.1248254
22222/\00022220 0.1157883
22222/2\0002220 -0.1060678
222220/000\2222 -0.1028383
22222/\00/\2220 -0.0989429
22222/\00002222 -0.0874608
222222000002222 -0.0866093
22222/\/00\2220 0.0762560
222222000022220 -0.0672782
22222200/0\2220 -0.0523842
222220/00\02222 0.0516988
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
40 4.2 4.2 8.2 10.2 1 1 1 -0.05636752
37 4.2 2.2 8.2 10.2 1 1 1 0.05228146
40 4.2 4.2 17.1 28.1 1 1 1 -0.05001223
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00225137 -0.00450605 0.64273173
Singles 0.07372645 -0.13061984 -0.28746214
Pairs 0.12247232 -0.45798750 -1.00791792
Total 1.19845013 -0.59311339 -0.65264833
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.41694589
Nuclear energy 96.06069849
Kinetic energy 154.21659751
One electron energy -394.71132238
Two electron energy 144.58102968
Virial quotient -0.99904677
Correlation energy -0.65264833
!RSPT2 STATE 5.1 Energy -154.069594216090
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.12616852
Dipole moment /Debye 0.00000000 0.00000000 -5.40382738
!RSPT expec <5.1|H|5.1> -153.960311780834
Correlation energy -0.65119705
!RSPT3 STATE 5.1 Energy -154.068142936227
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 249.15 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02
REAL TIME * 257.23 SEC
DISK USED * 3.12 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: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1139D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.7958D-07
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-07
Number of N-2 electron functions: 220
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1816103
Total number of contracted configurations: 3719203
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.33D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -7.84246036
Zeroth-order total energy: -88.31409093
First-order energy: -65.43968433
Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463606 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 1.04596693 -0.01379008 -153.76756534 -0.01379008 -0.56648444 0.46D-01 0.12D+00 1.30
2 1 1 1.16614341 -0.59780842 -154.35158368 -0.58401834 0.00469172 0.40D-03 0.45D-03 2.68
3 1 1 1.15695340 -0.59679938 -154.35057464 0.00100904 -0.00089008 0.76D-05 0.44D-05 4.03
4 1 1 1.15754574 -0.59699779 -154.35077305 -0.00019841 0.00009352 0.15D-06 0.82D-07 5.40
5 1 1 1.15749846 -0.59698397 -154.35075923 0.00001381 -0.00001330 0.33D-08 0.16D-08 6.76
6 1 1 1.15750387 -0.59698560 -154.35076086 -0.00000162 0.00000172 0.75D-10 0.36D-10 8.12
7 1 1 1.15750325 -0.59698541 -154.35076067 0.00000019 -0.00000025 0.18D-11 0.81D-12 9.48
8 1 1 1.15750333 -0.59698543 -154.35076070 -0.00000003 0.00000003 0.45D-13 0.20D-13 10.83
Energies without level shift correction:
8 1 1 1.15750333 -0.54973443 -154.30350970
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00291476 0.00131699
Space S -0.09852421 0.04097972
Space P -0.44829546 0.11520663
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.7%
S 18.2% 9.0%
P 0.2% 55.9% 2.5%
Initialization: 1.8%
Other: 3.9%
Total CPU: 10.8 seconds
=====================================
gnormi= 1.00131699 gnorms= 0.04097972 gnormp= 0.11520663 gnorm= 1.15750333
ecorri= -0.00291476 ecorrs= -0.09852421 ecorrp= -0.44829546 ecorr= -0.59698543
Reference coefficients greater than 0.0500000
=============================================
222222200002220 0.9574446
22222/\00002222 -0.1320527
222220200002222 -0.1098091
222222/000\2220 0.1051712
222222/00\02220 -0.0882912
222222000/\2220 0.0740280
222222000002222 -0.0679294
222222000022220 -0.0669804
22222/2000\2220 -0.0502083
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
52 6.2 2.2 15.2 15.2 1 1 1 -0.11829821
43 5.2 2.2 15.2 15.2 1 1 1 -0.11568813
39 4.2 3.2 15.2 15.2 1 1 1 -0.10857682
52 6.2 2.2 8.2 8.2 1 1 1 -0.10325791
55 6.2 4.2 15.2 15.2 1 1 1 0.10234817
43 5.2 2.2 8.2 8.2 1 1 1 -0.10049418
52 6.2 2.2 8.2 15.2 1 1 1 -0.09989584
43 5.2 2.2 8.2 15.2 1 1 1 -0.09753670
39 4.2 3.2 8.2 8.2 1 1 1 -0.09401679
39 4.2 3.2 8.2 15.2 1 1 1 -0.09104812
55 6.2 4.2 8.2 8.2 1 1 1 0.08899267
52 6.2 2.2 3.4 3.4 1 1 1 -0.08895528
52 6.2 2.2 17.1 17.1 1 1 1 -0.08761742
43 5.2 2.2 3.4 3.4 1 1 1 -0.08738909
43 5.2 2.2 17.1 17.1 1 1 1 -0.08622419
55 6.2 4.2 8.2 15.2 1 1 1 0.08599560
52 6.2 2.2 11.2 11.2 1 1 1 -0.08560458
43 5.2 2.2 11.2 11.2 1 1 1 -0.08345296
39 4.2 3.2 3.4 3.4 1 1 1 -0.07777956
39 4.2 3.2 17.1 17.1 1 1 1 -0.07772812
39 4.2 3.2 11.2 11.2 1 1 1 -0.07766370
52 6.2 2.2 20.2 20.2 1 1 1 -0.07741129
52 6.2 2.2 11.2 15.2 1 1 1 0.07686919
43 5.2 2.2 20.2 20.2 1 1 1 -0.07537585
39 4.2 3.2 20.2 20.2 1 1 1 -0.07433853
43 5.2 2.2 11.2 15.2 1 1 1 0.07401359
29 2.2 2.2 15.2 15.2 1 1 1 -0.07388753
55 6.2 4.2 3.4 3.4 1 1 1 0.07374974
55 6.2 4.2 17.1 17.1 1 1 1 0.07348203
55 6.2 4.2 11.2 11.2 1 1 1 0.07273649
52 6.2 2.2 8.2 11.2 1 1 1 0.07053744
55 6.2 4.2 20.2 20.2 1 1 1 0.06974929
43 5.2 2.2 8.2 11.2 1 1 1 0.06759278
52 6.2 2.2 3.4 7.4 1 1 1 0.06587446
43 5.2 2.2 3.4 7.4 1 1 1 0.06482328
52 6.2 2.2 29.1 29.1 1 1 1 -0.06482185
29 2.2 2.2 8.2 8.2 1 1 1 -0.06425455
43 5.2 2.2 29.1 29.1 1 1 1 -0.06280862
52 6.2 2.2 17.1 29.1 1 1 1 -0.06257051
29 2.2 2.2 8.2 15.2 1 1 1 -0.06174655
43 5.2 2.2 17.1 29.1 1 1 1 -0.06134964
39 4.2 3.2 11.2 15.2 1 1 1 0.06123463
39 4.2 3.2 13.2 13.2 1 1 1 -0.06080880
39 4.2 3.2 29.1 29.1 1 1 1 -0.05962723
52 6.2 2.2 13.2 15.2 1 1 1 -0.05951520
43 5.2 2.2 13.2 15.2 1 1 1 -0.05865405
52 6.2 2.2 31.1 31.1 1 1 1 -0.05836714
55 6.2 4.2 11.2 15.2 1 1 1 -0.05800676
43 5.2 2.2 31.1 31.1 1 1 1 -0.05763761
32 3.2 2.2 15.2 15.2 1 1 1 0.05757157
52 6.2 2.2 11.2 13.2 1 1 1 0.05742879
43 5.2 2.2 11.2 13.2 1 1 1 0.05717392
52 6.2 2.2 3.4 6.4 1 1 1 -0.05684578
52 6.2 2.2 17.1 24.1 1 1 1 -0.05642800
55 6.2 4.2 13.2 13.2 1 1 1 0.05638603
39 4.2 3.2 3.4 7.4 1 1 1 0.05625740
52 6.2 2.2 27.1 27.1 1 1 1 -0.05623014
39 4.2 3.2 31.1 31.1 1 1 1 -0.05612783
52 6.2 2.2 8.2 13.2 1 1 1 -0.05610510
55 6.2 4.2 29.1 29.1 1 1 1 0.05597064
43 5.2 2.2 8.2 13.2 1 1 1 -0.05543239
43 5.2 2.2 3.4 6.4 1 1 1 -0.05523419
43 5.2 2.2 17.1 24.1 1 1 1 -0.05521731
43 5.2 2.2 27.1 27.1 1 1 1 -0.05514206
29 2.2 2.2 13.2 13.2 1 1 1 -0.05510032
39 4.2 3.2 8.2 11.2 1 1 1 0.05508529
52 6.2 2.2 20.1 20.1 1 1 1 -0.05479573
52 6.2 2.2 7.4 7.4 1 1 1 -0.05477410
52 6.2 2.2 17.1 19.1 1 1 1 -0.05475718
39 4.2 3.2 17.1 29.1 1 1 1 -0.05452839
43 5.2 2.2 17.1 19.1 1 1 1 -0.05397105
43 5.2 2.2 20.1 20.1 1 1 1 -0.05370787
29 2.2 2.2 20.2 20.2 1 1 1 -0.05354890
43 5.2 2.2 7.4 7.4 1 1 1 -0.05342633
55 6.2 4.2 3.4 7.4 1 1 1 -0.05338239
55 6.2 4.2 31.1 31.1 1 1 1 0.05284380
52 6.2 2.2 28.1 28.1 1 1 1 -0.05266086
55 6.2 4.2 8.2 11.2 1 1 1 -0.05231373
55 6.2 4.2 17.1 29.1 1 1 1 0.05151194
52 6.2 2.2 17.1 27.1 1 1 1 -0.05151163
39 4.2 3.2 28.1 28.1 1 1 1 -0.05138801
52 6.2 2.2 17.1 31.1 1 1 1 0.05132922
52 6.2 2.2 12.4 12.4 1 1 1 -0.05132067
43 5.2 2.2 17.1 27.1 1 1 1 -0.05078566
43 5.2 2.2 28.1 28.1 1 1 1 -0.05077354
39 4.2 3.2 11.2 13.2 1 1 1 0.05062965
39 4.2 3.2 20.1 20.1 1 1 1 -0.05030767
32 3.2 2.2 8.2 8.2 1 1 1 0.05019788
43 5.2 2.2 12.4 12.4 1 1 1 -0.05012065
39 4.2 3.2 27.1 27.1 1 1 1 -0.05006087
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 0.00131699 -0.00291476 0.59065484
Singles 0.04097972 -0.09852421 -0.21398521
Pairs 0.11520663 -0.44829546 -0.97365507
Total 1.15750333 -0.54973443 -0.59698543
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.75377526
Nuclear energy 96.06069849
Kinetic energy 154.12989537
One electron energy -396.29258051
Two electron energy 145.88112133
Virial quotient -1.00143298
Correlation energy -0.59698543
!RSPT2 STATE 1.1 Energy -154.350760696505
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72463791
Dipole moment /Debye 0.00000000 0.00000000 -1.84172522
!RSPT expec <1.1|H|1.1> -154.289206607623
Correlation energy -0.61976356
!RSPT3 STATE 1.1 Energy -154.373538819107
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 293.81 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02
REAL TIME * 302.53 SEC
DISK USED * 3.12 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
2 -153.55633818
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1888D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.16D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -10.45017081
Zeroth-order total energy: -90.92180138
First-order energy: -62.63453680
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 1.03997957 -0.01199387 -153.56833205 -0.01199387 -0.50981248 0.40D-01 0.10D+00 2.59
2 1 2 1.14710327 -0.56302960 -154.11936777 -0.55103572 -0.00078702 0.50D-04 0.89D-04 3.98
3 1 2 1.14984263 -0.56424294 -154.12058111 -0.00121334 -0.00021732 0.60D-06 0.18D-06 5.37
4 1 2 1.14994223 -0.56427464 -154.12061281 -0.00003170 -0.00000690 0.29D-08 0.39D-08 6.74
5 1 2 1.14994620 -0.56427585 -154.12061402 -0.00000121 -0.00000131 0.79D-10 0.25D-10 8.12
6 1 2 1.14994654 -0.56427594 -154.12061412 -0.00000010 -0.00000008 0.67D-12 0.99D-12 9.50
Energies without level shift correction:
6 1 2 1.14994654 -0.51929198 -154.07563016
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00451459 0.00202909
Space S -0.09842725 0.04063233
Space P -0.41635014 0.10728513
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 23.6%
S 15.4% 7.4%
P 0.2% 46.1% 2.3%
Initialization: 2.0%
Other: 3.1%
Total CPU: 9.5 seconds
=====================================
gnormi= 1.00202909 gnorms= 0.04063233 gnormp= 0.10728513 gnorm= 1.14994654
ecorri= -0.00451459 ecorrs= -0.09842725 ecorrp= -0.41635014 ecorr= -0.56427594
Reference coefficients greater than 0.0500000
=============================================
222222/\0002220 0.9564503
222222/00\02220 0.1557141
222220/\0002222 -0.0997858
222222/0\002220 0.0755309
2222220/00\2220 -0.0722628
22222/0\0002222 -0.0652370
222222/000\2220 0.0640076
2222220/0\02220 0.0569147
22222//\00\2220 0.0565209
22222/\/00\2220 0.0553003
2222220/\002220 0.0516421
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
67 1.4 1.4 3.4 3.4 1 1 1 0.26334443
26 1.2 1.2 3.4 3.4 1 1 1 0.23465662
67 1.4 1.4 17.1 17.1 1 1 1 0.19906179
27 2.2 1.2 3.4 3.4 1 1 1 -0.18474075
26 1.2 1.2 17.1 17.1 1 1 1 0.17651312
67 1.4 1.4 2.4 3.4 1 1 1 0.16432515
67 1.4 1.4 12.1 17.1 1 1 1 -0.16337710
26 1.2 1.2 2.4 3.4 1 1 1 0.14698165
26 1.2 1.2 12.1 17.1 1 1 1 -0.14453719
27 2.2 1.2 17.1 17.1 1 1 1 -0.13973952
67 1.4 1.4 9.1 17.1 1 1 1 0.13415701
67 1.4 1.4 17.1 19.1 1 1 1 0.13004184
67 1.4 1.4 9.1 19.1 1 1 1 0.12791190
67 1.4 1.4 14.1 14.1 1 1 1 0.12527597
67 1.4 1.4 9.1 14.1 1 1 1 0.12470523
67 1.4 1.4 12.1 19.1 1 1 1 -0.12351049
67 1.4 1.4 12.1 14.1 1 1 1 -0.12055129
67 1.4 1.4 14.1 17.1 1 1 1 0.12048436
26 1.2 1.2 9.1 17.1 1 1 1 0.11923424
67 1.4 1.4 10.1 14.1 1 1 1 -0.11736211
26 1.2 1.2 17.1 19.1 1 1 1 0.11560462
67 1.4 1.4 10.1 19.1 1 1 1 -0.11503072
27 2.2 1.2 2.4 3.4 1 1 1 -0.11462067
26 1.2 1.2 9.1 19.1 1 1 1 0.11422740
27 2.2 1.2 12.1 17.1 1 1 1 0.11376815
26 1.2 1.2 14.1 14.1 1 1 1 0.11155727
26 1.2 1.2 9.1 14.1 1 1 1 0.11099758
67 1.4 1.4 12.1 29.1 1 1 1 -0.11093393
40 4.2 4.2 3.4 3.4 1 1 1 0.11018278
26 1.2 1.2 12.1 19.1 1 1 1 -0.10979236
67 1.4 1.4 19.1 19.1 1 1 1 0.10818973
67 1.4 1.4 3.4 7.4 1 1 1 -0.10777020
26 1.2 1.2 14.1 17.1 1 1 1 0.10728013
67 1.4 1.4 13.1 19.1 1 1 1 0.10717836
26 1.2 1.2 12.1 14.1 1 1 1 -0.10691877
26 1.2 1.2 10.1 14.1 1 1 1 -0.10479455
67 1.4 1.4 10.1 17.1 1 1 1 -0.10309780
67 1.4 1.4 14.1 19.1 1 1 1 0.10303069
67 1.4 1.4 13.1 17.1 1 1 1 0.10282990
26 1.2 1.2 10.1 19.1 1 1 1 -0.10266527
26 1.2 1.2 12.1 29.1 1 1 1 -0.09905407
36 4.2 2.2 3.4 3.4 1 1 1 -0.09812419
67 1.4 1.4 13.1 14.1 1 1 1 0.09783137
67 1.4 1.4 9.1 29.1 1 1 1 0.09705098
67 1.4 1.4 17.1 24.1 1 1 1 0.09703576
67 1.4 1.4 12.1 20.1 1 1 1 0.09609243
26 1.2 1.2 19.1 19.1 1 1 1 0.09601938
26 1.2 1.2 3.4 7.4 1 1 1 -0.09586199
26 1.2 1.2 13.1 19.1 1 1 1 0.09547594
27 2.2 1.2 9.1 17.1 1 1 1 -0.09341266
26 1.2 1.2 14.1 19.1 1 1 1 0.09185451
26 1.2 1.2 10.1 17.1 1 1 1 -0.09183418
26 1.2 1.2 13.1 17.1 1 1 1 0.09159551
27 2.2 1.2 17.1 19.1 1 1 1 -0.09133641
67 1.4 1.4 12.1 18.1 1 1 1 -0.09014282
67 1.4 1.4 17.1 29.1 1 1 1 0.08967825
27 2.2 1.2 9.1 19.1 1 1 1 -0.08929971
67 1.4 1.4 11.1 17.1 1 1 1 0.08891346
67 1.4 1.4 9.1 18.1 1 1 1 0.08879361
67 1.4 1.4 12.1 24.1 1 1 1 -0.08856054
67 1.4 1.4 10.1 10.1 1 1 1 0.08811835
27 2.2 1.2 14.1 14.1 1 1 1 -0.08761679
26 1.2 1.2 13.1 14.1 1 1 1 0.08742019
67 1.4 1.4 17.1 22.1 1 1 1 0.08709742
27 2.2 1.2 9.1 14.1 1 1 1 -0.08690710
26 1.2 1.2 9.1 29.1 1 1 1 0.08683637
26 1.2 1.2 17.1 24.1 1 1 1 0.08651517
27 2.2 1.2 12.1 19.1 1 1 1 0.08601955
67 1.4 1.4 9.1 13.1 1 1 1 0.08584600
67 1.4 1.4 9.1 20.1 1 1 1 -0.08522606
67 1.4 1.4 14.1 18.1 1 1 1 0.08498386
67 1.4 1.4 12.1 13.1 1 1 1 -0.08479288
26 1.2 1.2 12.1 20.1 1 1 1 0.08471891
27 2.2 1.2 14.1 17.1 1 1 1 -0.08407768
27 2.2 1.2 12.1 14.1 1 1 1 0.08402370
67 1.4 1.4 3.4 4.4 1 1 1 0.08376429
67 1.4 1.4 10.1 13.1 1 1 1 -0.08314403
26 1.2 1.2 12.1 18.1 1 1 1 -0.08312473
67 1.4 1.4 9.1 10.1 1 1 1 -0.08272056
67 1.4 1.4 17.1 18.1 1 1 1 0.08259956
67 1.4 1.4 2.4 7.4 1 1 1 -0.08233737
67 1.4 1.4 10.1 12.1 1 1 1 0.08198262
27 2.2 1.2 10.1 14.1 1 1 1 0.08191974
40 4.2 4.2 17.1 17.1 1 1 1 0.08189361
54 6.2 4.2 3.4 3.4 1 1 1 -0.08166361
67 1.4 1.4 13.1 13.1 1 1 1 0.08151777
67 1.4 1.4 12.1 12.1 1 1 1 0.08110014
26 1.2 1.2 9.1 18.1 1 1 1 0.08085302
27 2.2 1.2 10.1 19.1 1 1 1 0.08009398
67 1.4 1.4 11.1 14.1 1 1 1 0.07935386
26 1.2 1.2 12.1 24.1 1 1 1 -0.07931381
26 1.2 1.2 17.1 29.1 1 1 1 0.07910283
26 1.2 1.2 11.1 17.1 1 1 1 0.07881357
26 1.2 1.2 10.1 10.1 1 1 1 0.07872130
27 2.2 1.2 12.1 29.1 1 1 1 0.07805895
67 1.4 1.4 19.1 22.1 1 1 1 0.07760226
26 1.2 1.2 17.1 22.1 1 1 1 0.07757743
67 1.4 1.4 9.1 24.1 1 1 1 0.07746169
67 1.4 1.4 2.4 6.4 1 1 1 0.07727525
67 1.4 1.4 17.1 30.1 1 1 1 -0.07688565
67 1.4 1.4 18.1 19.1 1 1 1 0.07685010
26 1.2 1.2 9.1 13.1 1 1 1 0.07683671
26 1.2 1.2 14.1 18.1 1 1 1 0.07654584
27 2.2 1.2 3.4 7.4 1 1 1 0.07645436
27 2.2 1.2 19.1 19.1 1 1 1 -0.07566287
26 1.2 1.2 9.1 20.1 1 1 1 -0.07555502
26 1.2 1.2 12.1 13.1 1 1 1 -0.07549019
26 1.2 1.2 3.4 4.4 1 1 1 0.07513182
26 1.2 1.2 17.1 18.1 1 1 1 0.07452489
27 2.2 1.2 13.1 19.1 1 1 1 -0.07451490
26 1.2 1.2 10.1 13.1 1 1 1 -0.07425946
67 1.4 1.4 10.1 18.1 1 1 1 -0.07398126
67 1.4 1.4 3.4 8.4 1 1 1 -0.07395047
26 1.2 1.2 9.1 10.1 1 1 1 -0.07380391
36 4.2 2.2 17.1 17.1 1 1 1 -0.07346942
26 1.2 1.2 2.4 7.4 1 1 1 -0.07346895
67 1.4 1.4 11.2 12.2 1 1 1 -0.07297151
26 1.2 1.2 10.1 12.1 1 1 1 0.07277234
26 1.2 1.2 13.1 13.1 1 1 1 0.07263912
27 2.2 1.2 14.1 19.1 1 1 1 -0.07218624
27 2.2 1.2 10.1 17.1 1 1 1 0.07171337
27 2.2 1.2 13.1 17.1 1 1 1 -0.07167801
26 1.2 1.2 11.1 14.1 1 1 1 0.07076703
67 1.4 1.4 14.1 22.1 1 1 1 0.07073761
67 1.4 1.4 15.1 17.1 1 1 1 0.06976204
40 4.2 4.2 2.4 3.4 1 1 1 0.06969354
26 1.2 1.2 17.1 30.1 1 1 1 -0.06953054
26 1.2 1.2 2.4 6.4 1 1 1 0.06952131
67 1.4 1.4 3.4 6.4 1 1 1 0.06940959
26 1.2 1.2 19.1 22.1 1 1 1 0.06934547
26 1.2 1.2 9.1 24.1 1 1 1 0.06929265
67 1.4 1.4 19.1 30.1 1 1 1 -0.06923398
26 1.2 1.2 18.1 19.1 1 1 1 0.06913974
67 1.4 1.4 17.1 20.1 1 1 1 -0.06894188
27 2.2 1.2 17.1 24.1 1 1 1 -0.06890424
26 1.2 1.2 12.1 12.1 1 1 1 0.06872628
27 2.2 1.2 13.1 14.1 1 1 1 -0.06838127
67 1.4 1.4 19.1 28.1 1 1 1 0.06835911
27 2.2 1.2 9.1 29.1 1 1 1 -0.06794551
67 1.4 1.4 9.1 23.1 1 1 1 0.06771439
67 1.4 1.4 9.1 12.1 1 1 1 -0.06746984
67 1.4 1.4 11.1 12.1 1 1 1 -0.06741769
27 2.2 1.2 12.1 20.1 1 1 1 -0.06696955
26 1.2 1.2 3.4 8.4 1 1 1 -0.06694917
26 1.2 1.2 11.2 12.2 1 1 1 -0.06673874
26 1.2 1.2 10.1 18.1 1 1 1 -0.06653664
67 1.4 1.4 10.1 22.1 1 1 1 -0.06600458
67 1.4 1.4 11.2 11.2 1 1 1 0.06599345
67 1.4 1.4 9.1 30.1 1 1 1 -0.06565998
67 1.4 1.4 16.1 28.1 1 1 1 0.06550003
67 1.4 1.4 10.1 30.1 1 1 1 0.06535127
67 1.4 1.4 13.1 18.1 1 1 1 0.06511609
67 1.4 1.4 11.1 19.1 1 1 1 0.06503905
67 1.4 1.4 13.1 30.1 1 1 1 -0.06469922
67 1.4 1.4 9.1 22.1 1 1 1 0.06468672
67 1.4 1.4 14.1 15.1 1 1 1 0.06466545
67 1.4 1.4 15.1 19.1 1 1 1 0.06437583
67 1.4 1.4 11.1 20.1 1 1 1 -0.06436145
27 2.2 1.2 12.1 18.1 1 1 1 0.06432732
27 2.2 1.2 17.1 29.1 1 1 1 -0.06372994
67 1.4 1.4 13.1 22.1 1 1 1 0.06341018
26 1.2 1.2 14.1 22.1 1 1 1 0.06335803
67 1.4 1.4 10.1 29.1 1 1 1 -0.06285270
27 2.2 1.2 12.1 24.1 1 1 1 0.06255849
40 4.2 4.2 12.1 17.1 1 1 1 -0.06243922
67 1.4 1.4 10.1 24.1 1 1 1 -0.06240477
36 4.2 2.2 2.4 3.4 1 1 1 -0.06232108
27 2.2 1.2 9.1 18.1 1 1 1 -0.06215373
26 1.2 1.2 19.1 30.1 1 1 1 -0.06200626
27 2.2 1.2 11.1 17.1 1 1 1 -0.06196058
67 1.4 1.4 10.2 10.2 1 1 1 0.06170763
26 1.2 1.2 19.1 28.1 1 1 1 0.06154273
27 2.2 1.2 10.1 10.1 1 1 1 -0.06139359
26 1.2 1.2 15.1 17.1 1 1 1 0.06132193
27 2.2 1.2 17.1 22.1 1 1 1 -0.06128775
26 1.2 1.2 3.4 6.4 1 1 1 0.06114853
67 1.4 1.4 17.1 31.1 1 1 1 -0.06113227
54 6.2 4.2 17.1 17.1 1 1 1 -0.06090771
26 1.2 1.2 17.1 20.1 1 1 1 -0.06075845
67 1.4 1.4 9.1 9.1 1 1 1 0.06069094
67 1.4 1.4 28.1 30.1 1 1 1 -0.06057605
67 1.4 1.4 12.1 22.1 1 1 1 -0.06041144
67 1.4 1.4 16.1 19.1 1 1 1 0.06034108
67 1.4 1.4 12.1 30.1 1 1 1 0.06025261
27 2.2 1.2 9.1 13.1 1 1 1 -0.05990574
27 2.2 1.2 14.1 18.1 1 1 1 -0.05954222
26 1.2 1.2 9.1 30.1 1 1 1 -0.05950324
27 2.2 1.2 9.1 20.1 1 1 1 0.05945858
26 1.2 1.2 11.1 12.1 1 1 1 -0.05945205
67 1.4 1.4 10.1 23.1 1 1 1 -0.05944757
67 1.4 1.4 11.2 20.2 1 1 1 -0.05940033
67 1.4 1.4 14.1 29.1 1 1 1 0.05939948
26 1.2 1.2 9.1 23.1 1 1 1 0.05934813
67 1.4 1.4 18.1 22.1 1 1 1 0.05931436
26 1.2 1.2 16.1 28.1 1 1 1 0.05928310
67 1.4 1.4 13.1 24.1 1 1 1 0.05910119
26 1.2 1.2 10.1 22.1 1 1 1 -0.05907092
67 1.4 1.4 14.1 30.1 1 1 1 -0.05897763
67 1.4 1.4 22.1 22.1 1 1 1 0.05893791
27 2.2 1.2 12.1 13.1 1 1 1 0.05889281
26 1.2 1.2 10.1 30.1 1 1 1 0.05874544
67 1.4 1.4 12.1 23.1 1 1 1 -0.05866514
27 2.2 1.2 3.4 4.4 1 1 1 -0.05862162
26 1.2 1.2 13.1 18.1 1 1 1 0.05847921
27 2.2 1.2 17.1 18.1 1 1 1 -0.05828275
26 1.2 1.2 9.1 12.1 1 1 1 -0.05827305
26 1.2 1.2 13.1 30.1 1 1 1 -0.05808834
27 2.2 1.2 10.1 13.1 1 1 1 0.05787488
26 1.2 1.2 11.1 19.1 1 1 1 0.05786513
26 1.2 1.2 9.1 22.1 1 1 1 0.05767423
27 2.2 1.2 9.1 10.1 1 1 1 0.05766035
27 2.2 1.2 2.4 7.4 1 1 1 0.05753010
67 1.4 1.4 10.1 20.1 1 1 1 0.05747313
26 1.2 1.2 11.1 20.1 1 1 1 -0.05741593
26 1.2 1.2 14.1 15.1 1 1 1 0.05724123
26 1.2 1.2 15.1 19.1 1 1 1 0.05721433
27 2.2 1.2 10.1 12.1 1 1 1 -0.05700660
67 1.4 1.4 8.2 14.2 1 1 1 0.05676561
26 1.2 1.2 13.1 22.1 1 1 1 0.05670863
27 2.2 1.2 13.1 13.1 1 1 1 -0.05658497
26 1.2 1.2 11.2 11.2 1 1 1 0.05650326
67 1.4 1.4 5.4 5.4 1 1 1 0.05644438
67 1.4 1.4 22.1 30.1 1 1 1 -0.05634769
36 4.2 2.2 12.1 17.1 1 1 1 0.05603723
26 1.2 1.2 10.1 29.1 1 1 1 -0.05593849
26 1.2 1.2 10.1 24.1 1 1 1 -0.05591404
67 1.4 1.4 22.1 24.1 1 1 1 0.05565067
27 2.2 1.2 12.1 12.1 1 1 1 -0.05554198
67 1.4 1.4 10.1 15.1 1 1 1 -0.05549786
27 2.2 1.2 11.1 14.1 1 1 1 -0.05537880
26 1.2 1.2 12.1 30.1 1 1 1 0.05537748
67 1.4 1.4 9.1 11.1 1 1 1 0.05533241
40 4.2 4.2 17.1 19.1 1 1 1 0.05530135
26 1.2 1.2 17.1 31.1 1 1 1 -0.05514101
26 1.2 1.2 28.1 30.1 1 1 1 -0.05509681
67 1.4 1.4 14.1 24.1 1 1 1 0.05498482
27 2.2 1.2 17.1 30.1 1 1 1 0.05494036
67 1.4 1.4 13.1 15.1 1 1 1 0.05449401
67 1.4 1.4 11.1 24.1 1 1 1 0.05448042
26 1.2 1.2 16.1 19.1 1 1 1 0.05442565
27 2.2 1.2 18.1 19.1 1 1 1 -0.05428478
27 2.2 1.2 2.4 6.4 1 1 1 -0.05412440
27 2.2 1.2 19.1 22.1 1 1 1 -0.05406805
27 2.2 1.2 9.1 24.1 1 1 1 -0.05406703
40 4.2 4.2 12.1 18.1 1 1 1 -0.05366867
40 4.2 4.2 9.1 19.1 1 1 1 0.05364803
26 1.2 1.2 10.2 10.2 1 1 1 0.05364007
26 1.2 1.2 12.1 22.1 1 1 1 -0.05348961
26 1.2 1.2 18.1 22.1 1 1 1 0.05338903
26 1.2 1.2 9.1 9.1 1 1 1 0.05307565
26 1.2 1.2 13.1 24.1 1 1 1 0.05295683
26 1.2 1.2 14.1 30.1 1 1 1 -0.05292133
26 1.2 1.2 14.1 29.1 1 1 1 0.05287062
26 1.2 1.2 11.2 20.2 1 1 1 -0.05286424
26 1.2 1.2 10.1 23.1 1 1 1 -0.05267454
67 1.4 1.4 19.1 24.1 1 1 1 0.05260495
26 1.2 1.2 22.1 22.1 1 1 1 0.05210092
40 4.2 4.2 9.1 17.1 1 1 1 0.05205801
67 1.4 1.4 11.1 29.1 1 1 1 0.05199689
40 4.2 4.2 12.1 19.1 1 1 1 -0.05196583
40 4.2 4.2 14.1 14.1 1 1 1 0.05189328
27 2.2 1.2 10.1 18.1 1 1 1 0.05174234
67 1.4 1.4 14.2 15.2 1 1 1 0.05158600
27 2.2 1.2 11.2 12.2 1 1 1 0.05155636
67 1.4 1.4 13.1 29.1 1 1 1 0.05146168
27 2.2 1.2 3.4 8.4 1 1 1 0.05143620
26 1.2 1.2 8.2 14.2 1 1 1 0.05136884
26 1.2 1.2 10.1 20.1 1 1 1 0.05101911
54 6.2 4.2 2.4 3.4 1 1 1 -0.05098851
67 1.4 1.4 15.1 29.1 1 1 1 0.05084303
26 1.2 1.2 22.1 30.1 1 1 1 -0.05082598
40 4.2 4.2 12.1 29.1 1 1 1 -0.05077416
67 1.4 1.4 7.4 7.4 1 1 1 0.05058308
26 1.2 1.2 12.1 23.1 1 1 1 -0.05042979
67 1.4 1.4 14.1 20.1 1 1 1 -0.05031483
26 1.2 1.2 22.1 24.1 1 1 1 0.05004796
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00202909 -0.00451459 0.55446457
Singles 0.04063233 -0.09842724 -0.21390712
Pairs 0.10728513 -0.41635012 -0.90483340
Total 1.14994654 -0.51929195 -0.56427594
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.55633818
Nuclear energy 96.06069849
Kinetic energy 153.67828974
One electron energy -392.51108997
Two electron energy 142.32977737
Virial quotient -1.00287825
Correlation energy -0.56427594
!RSPT2 STATE 2.1 Energy -154.120614120521
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.04506991
Dipole moment /Debye 0.00000000 0.00000000 0.11454877
!RSPT expec <2.1|H|2.1> -154.069839868370
Correlation energy -0.59049950
!RSPT3 STATE 2.1 Energy -154.146837680222
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 337.25 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02
REAL TIME * 346.54 SEC
DISK USED * 3.12 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
3 -153.51113403
2 -153.55633818
1 -153.75377526
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -10.64356720
Zeroth-order total energy: -91.11519777
First-order energy: -62.39593626
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 1.04047040 -0.01214112 -153.52327515 -0.01214112 -0.50844196 0.40D-01 0.10D+00 3.71
2 1 3 1.14624257 -0.56180106 -154.07293509 -0.54965994 -0.00079696 0.59D-04 0.93D-04 5.11
3 1 3 1.14924917 -0.56312794 -154.07426196 -0.00132688 -0.00021874 0.57D-06 0.19D-06 6.49
4 1 3 1.14936814 -0.56316547 -154.07429950 -0.00003754 -0.00000642 0.25D-08 0.30D-08 7.87
5 1 3 1.14937267 -0.56316685 -154.07430088 -0.00000138 -0.00000126 0.44D-10 0.18D-10 9.25
6 1 3 1.14937303 -0.56316695 -154.07430098 -0.00000010 -0.00000007 0.40D-12 0.35D-12 10.61
7 1 3 1.14937305 -0.56316696 -154.07430099 -0.00000001 -0.00000001 0.79D-14 0.38D-14 11.99
Energies without level shift correction:
7 1 3 1.14937305 -0.51835505 -154.02948907
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00448665 0.00202904
Space S -0.09888686 0.04110230
Space P -0.41498153 0.10624171
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 27.9%
S 14.3% 6.9%
P 0.2% 43.9% 2.1%
Initialization: 1.7%
Other: 3.1%
Total CPU: 12.0 seconds
=====================================
gnormi= 1.00202904 gnorms= 0.04110230 gnormp= 0.10624171 gnorm= 1.14937305
ecorri= -0.00448665 ecorrs= -0.09888686 ecorrp= -0.41498153 ecorr= -0.56316696
Reference coefficients greater than 0.0500000
=============================================
222222/0\002220 0.9610532
222222/00\02220 -0.1093403
222220/0\002222 -0.1037876
22222/00\002222 -0.0742091
222222/000\2220 0.0660316
222222002002220 0.0653001
222222/\0002220 -0.0614553
22222/\00002222 -0.0558486
22222/20\002220 0.0553560
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
67 1.4 1.4 3.4 3.4 1 1 1 -0.05995464
37 4.2 2.2 3.4 3.4 1 1 1 -0.05621414
26 1.2 1.2 3.4 3.4 1 1 1 -0.05102311
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00202904 -0.00448665 0.55341791
Singles 0.04110230 -0.09888686 -0.21487131
Pairs 0.10624171 -0.41498152 -0.90171356
Total 1.14937305 -0.51835503 -0.56316696
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.51113403
Nuclear energy 96.06069849
Kinetic energy 153.74239235
One electron energy -392.12969495
Two electron energy 141.99469548
Virial quotient -1.00215886
Correlation energy -0.56316696
!RSPT2 STATE 3.1 Energy -154.074300987711
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.39407016
Dipole moment /Debye 0.00000000 0.00000000 -3.54314084
!RSPT expec <3.1|H|3.1> -154.023932299252
Correlation energy -0.58939652
!RSPT3 STATE 3.1 Energy -154.100530542137
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 383.18 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90
REAL TIME * 393.07 SEC
DISK USED * 3.12 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
4 -153.47338937
2 -153.55633818
3 -153.51113403
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4166D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2113D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-06
Number of N-2 electron functions: 221
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1825482
Total number of contracted configurations: 3728582
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.14D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -10.66737865
Zeroth-order total energy: -91.13900922
First-order energy: -62.33438015
Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463864 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 4 1.04024400 -0.01207320 -153.48546257 -0.01207320 -0.50749875 0.40D-01 0.10D+00 4.82
2 1 4 1.14573518 -0.56125872 -154.03464809 -0.54918552 -0.00089941 0.57D-04 0.95D-04 6.21
3 1 4 1.14898329 -0.56266299 -154.03605236 -0.00140427 -0.00021269 0.57D-06 0.20D-06 7.59
4 1 4 1.14911076 -0.56270309 -154.03609246 -0.00004010 -0.00000733 0.28D-08 0.30D-08 8.98
5 1 4 1.14911596 -0.56270467 -154.03609403 -0.00000158 -0.00000125 0.47D-10 0.21D-10 10.35
6 1 4 1.14911635 -0.56270478 -154.03609415 -0.00000011 -0.00000008 0.46D-12 0.37D-12 11.72
7 1 4 1.14911638 -0.56270478 -154.03609415 -0.00000001 -0.00000001 0.83D-14 0.44D-14 13.10
Energies without level shift correction:
7 1 4 1.14911638 -0.51796987 -153.99135924
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00451571 0.00201011
Space S -0.09928489 0.04096744
Space P -0.41416927 0.10613882
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 34.0%
S 13.3% 6.2%
P 0.2% 40.2% 1.8%
Initialization: 1.6%
Other: 2.7%
Total CPU: 13.1 seconds
=====================================
gnormi= 1.00201011 gnorms= 0.04096744 gnormp= 0.10613882 gnorm= 1.14911638
ecorri= -0.00451571 ecorrs= -0.09928489 ecorrp= -0.41416927 ecorr= -0.56270478
Reference coefficients greater than 0.0500000
=============================================
222222/00\02220 0.8732141
222222/000\2220 0.3971799
222222/\0002220 -0.1714024
222220/00\02222 -0.0967644
22222/000\02222 -0.0662079
222222/0\002220 0.0606112
22222/200\02220 0.0591178
222222000202220 0.0556673
22222/\00202220 -0.0523971
22222200/\02220 0.0514455
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
44 5.2 2.2 17.1 20.1 1 1 1 0.08382461
44 5.2 2.2 17.1 17.1 1 1 1 -0.07327784
44 5.2 2.2 14.1 17.1 1 1 1 -0.06619495
44 5.2 2.2 3.4 5.4 1 1 1 -0.06618341
44 5.2 2.2 12.1 17.1 1 1 1 0.06156666
44 5.2 2.2 20.1 20.1 1 1 1 -0.05869307
44 5.2 2.2 12.1 20.1 1 1 1 -0.05589910
44 5.2 2.2 17.1 29.1 1 1 1 -0.05418909
44 5.2 2.2 12.1 14.1 1 1 1 0.05395557
44 5.2 2.2 11.1 17.1 1 1 1 -0.05177496
44 5.2 2.2 20.1 29.1 1 1 1 0.05024323
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00201011 -0.00451571 0.55289335
Singles 0.04096744 -0.09928489 -0.21571943
Pairs 0.10613882 -0.41416926 -0.89987870
Total 1.14911638 -0.51796986 -0.56270478
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.47338937
Nuclear energy 96.06069849
Kinetic energy 153.72511164
One electron energy -392.07782464
Two electron energy 141.98103200
Virial quotient -1.00202298
Correlation energy -0.56270478
!RSPT2 STATE 4.1 Energy -154.036094153813
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.35611529
Dipole moment /Debye 0.00000000 0.00000000 -0.90509551
!RSPT expec <4.1|H|4.1> -153.986063234399
Correlation energy -0.58912194
!RSPT3 STATE 4.1 Energy -154.062511305251
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 430.22 47.04 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94
REAL TIME * 440.70 SEC
DISK USED * 3.12 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 111 conf 126 CSFs
N elec internal: 15141 conf 38220 CSFs
N-1 el internal: 10941 conf 40992 CSFs
N-2 el internal: 4640 conf 21645 CSFs
Number of electrons in valence space: 20
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 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 7 ( 0 6 0 1 )
Number of external orbitals: 257 ( 92 46 80 39 )
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
5 -153.41694589
2 -153.55633818
3 -153.51113403
4 -153.47338937
1 -153.75377526
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1607D-06
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-06
Number of N-2 electron functions: 220
Number of N-1 electron functions: 40992
Number of internal configurations: 17388
Number of singly external configurations: 1885712
Number of doubly external configurations: 1816103
Total number of contracted configurations: 3719203
Total number of uncontracted configurations: 196989406
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53232906
Zeroth-order valence energy: -8.45704880
Zeroth-order total energy: -88.92867937
First-order energy: -64.48826651
Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 463606 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 5 1.05809193 -0.01742758 -153.43437346 -0.01742758 -0.58284235 0.58D-01 0.12D+00 7.24
2 1 5 1.18095764 -0.62867257 -154.04561846 -0.61124499 0.00230256 0.27D-03 0.32D-03 8.60
3 1 5 1.17523597 -0.62813184 -154.04507773 0.00054073 -0.00061343 0.42D-05 0.24D-05 9.97
4 1 5 1.17562600 -0.62825947 -154.04520535 -0.00012763 0.00003958 0.54D-07 0.44D-07 11.32
5 1 5 1.17559985 -0.62825177 -154.04519766 0.00000769 -0.00000655 0.15D-08 0.56D-09 12.68
6 1 5 1.17560290 -0.62825269 -154.04519857 -0.00000091 0.00000060 0.24D-10 0.24D-10 14.03
7 1 5 1.17560265 -0.62825261 -154.04519850 0.00000008 -0.00000010 0.14D-11 0.38D-12 15.38
Energies without level shift correction:
7 1 5 1.17560265 -0.57557182 -153.99251770
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00425332 0.00198987
Space S -0.11820007 0.05508430
Space P -0.45311843 0.11852849
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 44.7%
S 11.1% 5.3%
P 0.1% 33.6% 1.6%
Initialization: 1.3%
Other: 2.4%
Total CPU: 15.4 seconds
=====================================
gnormi= 1.00198987 gnorms= 0.05508430 gnormp= 0.11852849 gnorm= 1.17560265
ecorri= -0.00425332 ecorrs= -0.11820007 ecorrp= -0.45311843 ecorr= -0.62825261
Reference coefficients greater than 0.0500000
=============================================
222222/000\2220 0.8486056
222222/00\02220 -0.3674258
222222200002220 -0.1741227
222222/0\002220 -0.1248254
22222/\00022220 0.1157883
22222/2\0002220 -0.1060678
222220/000\2222 -0.1028383
22222/\00/\2220 -0.0989429
22222/\00002222 -0.0874608
222222000002222 -0.0866093
22222/\/00\2220 0.0762560
222222000022220 -0.0672782
22222200/0\2220 -0.0523842
222220/00\02222 0.0516988
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00198987 -0.00425332 0.61896740
Singles 0.05508430 -0.11820007 -0.25803731
Pairs 0.11852849 -0.45311844 -0.98918270
Total 1.17560265 -0.57557183 -0.62825261
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.41694589
Nuclear energy 96.06069849
Kinetic energy 154.25797244
One electron energy -394.84987800
Two electron energy 144.74398102
Virial quotient -0.99862066
Correlation energy -0.62825261
!RSPT2 STATE 5.1 Energy -154.045198497523
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.11934737
Dipole moment /Debye 0.00000000 0.00000000 -5.38649089
!RSPT expec <5.1|H|5.1> -153.967102102558
Correlation energy -0.64676513
!RSPT3 STATE 5.1 Energy -154.063711020384
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2145 2141
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 479.37 49.15 47.04 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19
REAL TIME * 490.46 SEC
DISK USED * 3.12 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -154.063711020384
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-154.06371102 -154.06251131 -154.10053054 -154.14683768 -154.37353882 -154.06814294 -154.06455798 -154.10247312
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue View Git Blame Copy Permalink