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CASPT3/Data/archive/triazine_cas10pt3_avtz_S0min_sa4_Ep.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition2/1196944/molpro.q47W81PNxZ/
Global scratch directory : /state/partition2/1196944/molpro.q47W81PNxZ/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1196944/molpro.q47W81PNxZ/
id : irsamc
Nodes nprocs
compute-12-3.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
***,triazine, CASPT3(12,10)/aug-cc-pVTZ 1A1',1A2'(pi,pi*),1E'(n,3s) calculation addi
memory,2000,m
file,2,triaz_sa4cas10_avtz_ep.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,12,4,7,2
closed,9,0,6,0
wf,42,1,0
state,2
wf,42,3,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,maxiti=200
wf,42,1,0
state,1,2}
{RS3,shift=0.3,maxiti=200
wf,42,3,0}
{RS3,shift=0.3,maxiti=200
wf,42,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,0
state,1,2}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * triazine, CASPT3(12,10)/aug-cc-pVTZ 1A1',1A2'(pi,pi*),1E'(n,3s) calcul
64 bit serial version DATE: 29-Jan-22 TIME: 22:58:49
**********************************************************************************************************************************
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 triaz_sa4cas10_avtz_ep.wfu assigned. Implementation=df Size= 20.24 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 = 42.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -0.00000001 -0.66372900 -0.00000001 0.66372921
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.00000000
_HOMO = 1.40000000
_EHOMO = -0.43544141
_LUMO = 2.40000000
_ELUMO = 0.09798034
_ENERGY(1:4) = -278.86413194 -278.59217750 -278.65586833 -278.59217750
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 212.10772655
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 02-Dec-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
_PGROUP = C2v
_TIME = 10:04:00
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 0.00000005 0.00000005 0.00000005 0.00000005
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -0.00000006 -0.00000006 -0.00000006 -0.00000006
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 0.00000000 0.00648499 0.21709648 -0.66372908 -0.00000000
_TRDMZ(1:6) = -0.21709649 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00648499
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.02
REAL TIME * 0.18 SEC
DISK USED * 31.73 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 N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 -2.114147320 -1.220603530
2 C 6.00 0.000000000 2.114147320 -1.220603530
3 C 6.00 0.000000000 0.000000000 2.441207050
4 N 7.00 0.000000000 -2.246247330 1.296871500
5 N 7.00 0.000000000 2.246247330 1.296871500
6 N 7.00 0.000000000 0.000000000 -2.593743000
7 H 1.00 0.000000000 3.882967100 -2.241832100
8 H 1.00 0.000000000 -3.882967100 -2.241832100
9 H 1.00 0.000000000 0.000000000 4.483664200
Bond lengths in Bohr (Angstrom)
1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
Bond angles
1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 483
NUMBER OF SYMMETRY AOS: 423
NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 212.10772655
Eigenvalues of metric
1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2545.156 MB (compressed) written to integral file ( 59.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.74 SEC, REAL TIME: 11.66 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.06 SEC, REAL TIME: 6.69 SEC
FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2190.55 500 700 610 900 950 970 1001 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 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 37.78 37.64 0.02
REAL TIME * 44.51 SEC
DISK USED * 7.44 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: 15 ( 9 0 6 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
State symmetry 1
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 2
Number of CSFs: 3564 (11100 determinants, 44100 intermediate states)
State symmetry 2
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=3
Number of states: 2
Number of CSFs: 3416 (10952 determinants, 44100 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000
Number of orbital rotations: 2407 ( 33 closed/active, 1593 closed/virtual, 0 active/active, 781 active/virtual )
Total number of variables: 46511
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 14 60 0 -278.67608882 -278.67608882 -0.00000000 0.00004272 0.00000000 0.00000001 0.15E-07 6.75
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.80E-08)
Final energy: -278.67608882
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s -0.57666 6 1 s 0.81553
2.1 2.00000 0.00000 4 1 s 0.81576 6 1 s 0.57682
3.1 2.00000 0.00000 1 1 s -0.57780 3 1 s 0.81712
4.1 2.00000 0.00000 1 1 s 0.81710 3 1 s 0.57779
5.1 2.00000 0.00000 1 2 s 0.47610 3 2 s 0.33665 4 2 s 0.54067 6 2 s 0.38231
6.1 2.00000 0.00000 1 2 s 0.27103 3 2 s -0.38329 4 2 s -0.44894 6 2 s 0.63490
7.1 2.00000 0.00000 1 2 s -0.38889 1 1 pz -0.30258 3 2 s 0.54998 4 1 pz 0.42992
6 2 s 0.26746 9 1 s 0.29180
8.1 2.00000 0.00000 1 2 s -0.32818 1 1 pz 0.25507 1 1 py 0.44180 3 1 pz -0.36073
7 1 s -0.62063 7 3 s 0.30510 9 1 s -0.43885
9.1 2.00000 0.00000 1 1 pz 0.36976 1 1 py 0.26085 3 1 pz 0.58093 4 1 pz -0.30637
4 1 py -0.30150 7 1 s -0.41595 7 3 s 0.26676 9 1 s 0.58824
9 3 s -0.37725
10.1 1.00000 0.00000 1 2 s 0.27375 4 2 s -0.50647 4 1 pz -0.27037 4 1 py 0.46830
6 2 s -0.35813 6 1 pz 0.38236
11.1 1.00000 0.00000 1 1 pz 0.29252 4 1 pz -0.44564 4 1 py 0.30586 6 2 s 0.25364
6 1 pz -0.68971
12.1 1.00000 0.00000 1 4 s 0.41877 1 5 s 0.49249 1 3 pz -0.37765 1 3 py -0.65411
1 4 pz -0.39874 1 4 py -0.69063 3 4 s 0.29612 3 5 s 0.34824
3 3 pz 0.53408 3 4 pz 0.56390 4 4 s 0.37803 4 5 s 1.11964
6 4 s 0.26731 6 5 s 0.79171 7 3 s -1.40726 7 4 s -1.34631
9 3 s -0.99508 9 4 s -0.95198
1.2 1.00000 0.00000 1 1 px 0.45531 3 1 px 0.32195 4 1 px 0.49192 6 1 px 0.34784
2.2 1.00000 0.00000 1 1 px 0.31222 3 1 px -0.44155 4 1 px -0.40845 6 1 px 0.57764
3.2 1.00000 0.00000 1 1 px -0.48392 3 1 px 0.68436 4 1 px -0.41117 6 1 px 0.58148
4.2 1.00000 0.00000 1 1 px -0.67019 3 1 px -0.47389 4 1 px 0.83549 6 1 px 0.59078
1.3 2.00000 0.00000 4 1 s 0.99881
2.3 2.00000 0.00000 1 1 s 1.00077
3.3 2.00000 0.00000 1 2 s 0.46943 3 1 py -0.26275 4 2 s 0.77759
4.3 2.00000 0.00000 1 2 s -0.67358 3 1 py -0.31042 4 2 s 0.32757 6 1 py 0.40105
7 1 s 0.35738
5.3 2.00000 0.00000 1 1 py 0.29291 1 1 pz -0.50733 3 1 py -0.41423 4 1 py 0.29552
4 1 pz 0.51186 6 1 py -0.41793
6.3 2.00000 0.00000 1 1 py 0.67096 1 1 pz 0.26085 4 1 pz -0.30150 6 1 py -0.33973
7 1 s 0.72045 7 3 s -0.46204
7.3 1.00000 0.00000 3 1 py -0.27609 4 2 s -0.31064 4 1 py 0.79881 4 1 pz -0.30586
1.4 1.00000 0.00000 1 1 px 0.54078 4 1 px 0.70746
2.4 1.00000 0.00000 1 1 px 0.83817 4 1 px -0.71216
CI Coefficients of symmetry 1
=============================
220 2200 2 20 0.93225946 -0.00000000
2ba 2200 2 20 -0.00000000 -0.64392853
2ab 2200 2 20 0.00000000 0.64392853
220 2200 2 02 -0.14422195 0.00026236
220 2020 2 20 -0.14422195 0.00072509
220 2aa0 2 bb 0.09648520 0.00049373
220 2bb0 2 aa 0.09648520 0.00049373
2ba 2200 2 02 -0.00010875 0.08781869
2ab 2200 2 02 0.00010875 -0.08781869
220 2ba0 2 ba -0.08047854 -0.00000000
220 2ab0 2 ab -0.08047854 -0.00000000
2ab 2ba0 2 20 0.00023736 -0.08020853
2ba 2ab0 2 20 0.00023736 -0.08020853
220 b20b 2 aa 0.06471998 -0.00003307
220 a20a 2 bb 0.06471998 -0.00003307
220 baab 2 20 -0.06471998 -0.00003307
220 abba 2 20 -0.06471998 -0.00003307
2ba 2020 2 20 0.00009999 0.06424420
2ab 2020 2 20 -0.00009999 -0.06424420
a2b 2200 2 ba 0.00187609 0.05732188
b2a 2200 2 ab 0.00187609 0.05732188
a2b 2ba0 2 20 -0.00187609 0.05732188
b2a 2ab0 2 20 -0.00187609 0.05732188
22b 2b00 a 2a -0.00023736 -0.05079958
22a 2a00 b 2b -0.00023736 -0.05079958
Energy: -278.86413194 -278.59217750
CI Coefficients of symmetry 3
=============================
22b 2200 a 20 -0.00000000 -0.64392853
22a 2200 b 20 0.00000000 0.64392853
220 22a0 2 b0 0.43924077 0.00010209
220 22b0 2 a0 -0.43924077 -0.00010209
220 2a00 2 2b 0.43924077 -0.00010209
220 2b00 2 2a -0.43924077 0.00010209
220 a200 2 b2 -0.11160186 -0.00017888
220 b200 2 a2 0.11160186 0.00017888
220 a220 2 b0 0.11160186 0.00011046
220 b220 2 a0 -0.11160186 -0.00011046
220 aba0 2 2b -0.11160186 0.00020204
220 bab0 2 2a -0.11160186 0.00020204
220 baa0 2 2b 0.11160186 -0.00008730
220 abb0 2 2a 0.11160186 -0.00008730
220 220a 2 0b -0.10314666 -0.00014549
220 220b 2 0a 0.10314666 0.00014549
220 2bab 2 a0 -0.10314666 -0.00002411
220 2aba 2 b0 -0.10314666 -0.00002411
220 200a 2 2b 0.10314666 -0.00016547
220 200b 2 2a -0.10314666 0.00016547
220 2aab 2 b0 0.10314666 -0.00000413
220 2bba 2 a0 0.10314666 -0.00000413
22b 2020 a 20 -0.00017046 0.09092070
22a 2020 b 20 0.00017046 -0.09092070
22b 2200 a ba 0.00059205 -0.08020853
22a 2200 b ab 0.00059205 -0.08020853
22b 2200 a 02 0.00030422 0.06734621
22a 2200 b 02 -0.00030422 -0.06734621
a2b 22a0 2 b0 0.00190230 -0.05732188
b2a 22b0 2 a0 0.00190230 -0.05732188
a2b 2b00 2 2a -0.00190230 -0.05732188
b2a 2a00 2 2b -0.00190230 -0.05732188
220 02a0 2 b2 -0.05717553 -0.00004671
220 02b0 2 a2 0.05717553 0.00004671
220 0a20 2 2b -0.05717553 0.00004671
220 0b20 2 2a 0.05717553 -0.00004671
220 20a2 2 b0 -0.05241823 0.00001233
220 20b2 2 a0 0.05241823 -0.00001233
220 2a02 2 0b -0.05241823 -0.00001233
220 2b02 2 0a 0.05241823 0.00001233
2ab 22a0 2 b0 -0.00059204 -0.05079958
2ba 22b0 2 a0 -0.00059204 -0.05079958
Energy: -278.65586833 -278.59217750
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.676088815980
Nuclear energy 212.10772655
Kinetic energy 279.12596444
One electron energy -798.71747382
Two electron energy 307.93365845
Virial ratio 1.99838827
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -278.592177497960
Nuclear energy 212.10772655
Kinetic energy 277.59402773
One electron energy -791.72077377
Two electron energy 301.02086972
Virial ratio 2.00359572
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.66372907
Dipole moment /Debye 0.00000000 0.00000000 -1.68692053
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -278.655868326991
Nuclear energy 212.10772655
Kinetic energy 279.71078566
One electron energy -798.55057703
Two electron energy 307.78698215
Virial ratio 1.99622854
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000000
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -278.592177497964
Nuclear energy 212.10772655
Kinetic energy 277.59402773
One electron energy -791.72077377
Two electron energy 301.02086972
Virial ratio 2.00359572
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.66372911
Dipole moment /Debye 0.00000000 0.00000000 1.68692062
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <2.1|DMZ|2.1> -0.663729070151 au = -1.686920530113 Debye
!MCSCF expec <2.3|DMZ|2.3> 0.663729105143 au = 1.686920619049 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMY|2.3> 0.217096483608 au = 0.551768080808 Debye
!MCSCF trans <1.1|DMZ|2.1> -0.217096488258 au = -0.551768092626 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.66020 4 1 s -0.57667 6 1 s 0.81553
2.1 2.00000 -15.66016 4 1 s 0.81576 6 1 s 0.57683
3.1 2.00000 -11.37080 1 1 s -0.57780 3 1 s 0.81712
4.1 2.00000 -11.37077 1 1 s 0.81710 3 1 s 0.57778
5.1 2.00000 -1.41814 1 2 s 0.47610 3 2 s 0.33665 4 2 s 0.54067 6 2 s 0.38231
6.1 2.00000 -1.27034 1 2 s 0.27103 3 2 s -0.38329 4 2 s -0.44894 6 2 s 0.63490
7.1 2.00000 -0.97965 1 2 s -0.38889 1 1 pz -0.30258 3 2 s 0.54998 4 1 pz 0.42992
6 2 s 0.26746 9 1 s 0.29180
8.1 2.00000 -0.78529 1 2 s -0.32818 1 1 pz 0.25507 1 1 py 0.44180 3 1 pz -0.36073
7 1 s -0.62063 7 3 s 0.30510 9 1 s -0.43885
9.1 2.00000 -0.64869 1 1 pz 0.36976 1 1 py 0.26085 3 1 pz 0.58093 4 1 pz -0.30637
4 1 py -0.30150 7 1 s -0.41595 7 3 s 0.26676 9 1 s 0.58824
9 3 s -0.37725
10.1 1.97938 -0.62858 1 2 s 0.27342 4 2 s -0.50678 4 1 pz -0.27037 4 1 py 0.46830
6 2 s -0.35834 6 1 pz 0.38236
11.1 1.75738 -0.46269 1 1 pz 0.29252 4 1 pz -0.44564 4 1 py 0.30586 6 2 s 0.25364
6 1 pz -0.68971
12.1 0.50010 0.00783 1 4 s 0.41902 1 5 s 0.49259 1 3 pz -0.37775 1 3 py -0.65428
1 4 pz -0.39874 1 4 py -0.69064 3 4 s 0.29629 3 5 s 0.34832
3 3 pz 0.53421 3 4 pz 0.56390 4 4 s 0.37754 4 5 s 1.11943
6 4 s 0.26696 6 5 s 0.79156 7 3 s -1.40746 7 4 s -1.34631
9 3 s -0.99522 9 4 s -0.95199
1.2 1.93237 -0.64546 1 1 px 0.45069 3 1 px 0.31869 4 1 px 0.49766 6 1 px 0.35190
2.2 1.77811 -0.46370 1 1 px 0.30281 3 1 px -0.42824 4 1 px -0.41632 6 1 px 0.58876
3.2 0.22263 0.04084 1 1 px -0.48986 3 1 px 0.69276 4 1 px -0.40320 6 1 px 0.57021
4.2 0.07191 0.29724 1 1 px -0.67330 3 1 px -0.47610 4 1 px 0.83208 6 1 px 0.58837
1.3 2.00000 -15.66020 4 1 s 0.99881
2.3 2.00000 -11.37080 1 1 s 1.00077
3.3 2.00000 -1.27034 1 2 s 0.46943 3 1 py -0.26275 4 2 s 0.77759
4.3 2.00000 -0.97965 1 2 s -0.67358 3 1 py -0.31042 4 2 s 0.32757 6 1 py 0.40105
7 1 s 0.35738
5.3 2.00000 -0.79975 1 1 py 0.29291 1 1 pz -0.50733 3 1 py -0.41423 4 1 py 0.29552
4 1 pz 0.51186 6 1 py -0.41793
6.3 2.00000 -0.64869 1 1 py 0.67096 1 1 pz 0.26085 4 1 pz -0.30150 6 1 py -0.33973
7 1 s 0.72045 7 3 s -0.46204
7.3 1.75738 -0.46269 3 1 py -0.27609 4 2 s -0.31064 4 1 py 0.79881 4 1 pz -0.30586
1.4 1.77811 -0.46370 1 1 px 0.52449 4 1 px 0.72108
2.4 0.22263 0.04084 1 1 px 0.84846 4 1 px -0.69836
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
220 2200 2 20 0.92754230 -0.00000000
2ba 2200 2 20 -0.00000000 -0.64496500
2ab 2200 2 20 0.00000000 0.64496500
220 2200 2 02 -0.14151581 0.00022452
220 2020 2 20 -0.14151580 0.00079234
220 2aa0 2 bb 0.09648297 0.00050843
220 2bb0 2 aa 0.09648297 0.00050843
2ba 2200 2 02 -0.00010279 0.08670988
2ab 2200 2 02 0.00010279 -0.08670988
220 2ba0 2 ba -0.08315655 0.00000000
220 2ab0 2 ab -0.08315655 0.00000000
2ab 2ba0 2 20 0.00024203 -0.06670227
2ba 2ab0 2 20 0.00024203 -0.06670227
220 2200 2 ba -0.06626533 -0.00041275
220 2200 2 ab 0.06626533 0.00041275
220 2ba0 2 20 0.06626533 -0.00041275
220 2ab0 2 20 -0.06626533 0.00041275
2ab 2020 2 20 -0.00009410 -0.06616802
2ba 2020 2 20 0.00009410 0.06616802
220 b20b 2 aa 0.06441430 -0.00000076
220 a20a 2 bb 0.06441430 -0.00000076
220 baab 2 20 -0.06441430 -0.00000076
220 abba 2 20 -0.06441430 -0.00000076
a2b 2ba0 2 20 -0.00156666 0.05753399
b2a 2ab0 2 20 -0.00156666 0.05753399
a2b 2200 2 ba 0.00156666 0.05753399
b2a 2200 2 ab 0.00156666 0.05753399
22b 2b00 a 2a -0.00024203 -0.05102207
22a 2a00 b 2b -0.00024203 -0.05102207
2ba 2200 2 ba -0.00012909 0.05023916
2ab 2200 2 ab -0.00012909 0.05023916
Energy: -278.86413194 -278.59217750
CI Coefficients of symmetry 3
=============================
22b 2200 a 20 -0.00000000 -0.64496500
22a 2200 b 20 0.00000000 0.64496500
220 2a00 2 2b 0.43846679 -0.00041275
220 2b00 2 2a -0.43846679 0.00041275
220 22a0 2 b0 0.43846679 0.00041275
220 22b0 2 a0 -0.43846679 -0.00041275
220 a200 2 b2 -0.11143919 -0.00014193
220 b200 2 a2 0.11143919 0.00014193
220 bab0 2 2a -0.11143919 0.00023922
220 aba0 2 2b -0.11143919 0.00023922
220 a220 2 b0 0.11143919 0.00016840
220 b220 2 a0 -0.11143919 -0.00016840
220 baa0 2 2b 0.11143919 -0.00007111
220 abb0 2 2a 0.11143919 -0.00007111
220 220a 2 0b -0.10291736 -0.00008622
220 220b 2 0a 0.10291736 0.00008622
220 200a 2 2b 0.10291736 -0.00019783
220 200b 2 2a -0.10291736 0.00019783
220 2bab 2 a0 -0.10291736 -0.00008624
220 2aba 2 b0 -0.10291736 -0.00008624
220 2aab 2 b0 0.10291736 0.00002536
220 2bba 2 a0 0.10291736 0.00002536
22b 2020 a 20 -0.00015146 0.08981301
22a 2020 b 20 0.00015146 -0.08981301
22b 2200 a 02 0.00028733 0.06927114
22a 2200 b 02 -0.00028733 -0.06927114
22b 2200 a ba 0.00059960 -0.06670226
22a 2200 b ab 0.00059960 -0.06670226
a2b 2b00 2 2a -0.00323593 -0.05753399
b2a 2a00 2 2b -0.00323593 -0.05753399
a2b 22a0 2 b0 0.00323593 -0.05753399
b2a 22b0 2 a0 0.00323593 -0.05753399
220 02a0 2 b2 -0.05717490 -0.00006391
220 02b0 2 a2 0.05717490 0.00006391
220 0a20 2 2b -0.05717490 0.00006391
220 0b20 2 2a 0.05717490 -0.00006391
220 2a02 2 0b -0.05241760 0.00001428
220 2b02 2 0a 0.05241760 -0.00001428
220 20a2 2 b0 -0.05241760 -0.00001428
220 20b2 2 a0 0.05241760 0.00001428
2ab 22a0 2 b0 -0.00059960 -0.05102207
2ba 22b0 2 a0 -0.00059960 -0.05102207
22b 2ab0 a 20 -0.00039455 0.05023915
22a 2ba0 b 20 -0.00039455 0.05023915
Energy: -278.65586833 -278.59217750
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 49.56 11.78 37.64 0.02
REAL TIME * 57.30 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1777 conf 3564 CSFs
N elec internal: 177675 conf 610830 CSFs
N-1 el internal: 274075 conf 1746414 CSFs
N-2 el internal: 155914 conf 1625094 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.72 sec, npass= 1 Memory used: 6.17 MW
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86413194
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1746414
Number of internal configurations: 153594
Number of singly external configurations: 138638156
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143477229
Total number of uncontracted configurations:22021629422
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.42D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -21.75241306
Zeroth-order total energy: -145.44478797
First-order energy: -133.41934397
Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3543080 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 1.07757953 -0.02327386 -278.88740580 -0.02327386 -0.92255767 0.78D-01 0.17D+00 62.45
2 1 1 1.24519297 -0.98010014 -279.84423208 -0.95682628 0.00464031 0.37D-03 0.37D-03 325.34
3 1 1 1.23769098 -0.97946792 -279.84359986 0.00063222 -0.00101004 0.62D-05 0.22D-05 593.96
4 1 1 1.23802608 -0.97958228 -279.84371423 -0.00011437 0.00007210 0.12D-06 0.39D-07 867.97
5 1 1 1.23800678 -0.97957670 -279.84370864 0.00000558 -0.00000985 0.27D-08 0.76D-09 1137.00
6 1 1 1.23800909 -0.97957739 -279.84370933 -0.00000069 0.00000105 0.74D-10 0.19D-10 1422.00
7 1 1 1.23800885 -0.97957732 -279.84370926 0.00000007 -0.00000014 0.20D-11 0.49D-12 1711.94
Energies without level shift correction:
7 1 1 1.23800885 -0.90817467 -279.77230661
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00481102 0.00218468
Space S -0.18544868 0.07283360
Space P -0.71791497 0.16299058
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.0%
S 6.8% 7.3%
P 0.1% 82.0% 0.1%
Initialization: 1.0%
Other: 0.7%
Total CPU: 1711.9 seconds
=====================================
gnormi= 1.00218468 gnorms= 0.07283360 gnormp= 0.16299058 gnorm= 1.23800885
ecorri= -0.00481102 ecorrs= -0.18544868 ecorrp= -0.71791497 ecorr= -0.97957732
Reference coefficients greater than 0.0500000
=============================================
2222222022002222220 0.9275423
222222202//022222\\ 0.1671135
2222222022002222202 -0.1415161
2222222020202222220 -0.1415153
22222220/20/22222\\ 0.1115690
22222220/\/\2222220 0.1098276
22222220220022222/\ 0.0937135
222222202/\02222220 -0.0937133
222222202/\022222/\ -0.0698295
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 0.00218468 -0.00481102 0.96919881
Singles 0.07283360 -0.18544869 -0.40005812
Pairs 0.16299058 -0.71791498 -1.54871801
Total 1.23800885 -0.90817469 -0.97957732
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86413194
Nuclear energy 212.10772655
Kinetic energy 279.31311925
One electron energy -797.50032044
Two electron energy 305.54888462
Virial quotient -1.00189962
Correlation energy -0.97957732
!RSPT2 STATE 1.1 Energy -279.843709261480
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000017
Dipole moment /Debye 0.00000000 0.00000000 0.00000042
!RSPT expec <1.1|H|1.1> -279.663283914202
Correlation energy -0.98935726
!RSPT3 STATE 1.1 Energy -279.853489205088
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 8832.32 8782.76 11.78 37.64 0.02
REAL TIME * 8882.21 SEC
DISK USED * 7.76 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1777 conf 3564 CSFs
N elec internal: 177675 conf 610830 CSFs
N-1 el internal: 274075 conf 1746414 CSFs
N-2 el internal: 155914 conf 1625094 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.59217750
1 -278.86413194
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1746414
Number of internal configurations: 153594
Number of singly external configurations: 138638156
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143477229
Total number of uncontracted configurations:22021629422
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -25.40413865
Zeroth-order total energy: -149.09651355
First-order energy: -129.49566394
Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.16 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3543080 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 1.09663541 -0.02899062 -278.62116812 -0.02899062 -0.89122927 0.97D-01 0.15D+00 127.80
2 1 2 1.25424608 -0.98551253 -279.57769003 -0.95652191 -0.00239164 0.48D-03 0.17D-03 391.27
3 1 2 1.25965802 -0.98853156 -279.58070905 -0.00301903 -0.00092009 0.14D-04 0.82D-06 655.38
4 1 2 1.25989419 -0.98861773 -279.58079522 -0.00008617 -0.00002833 0.12D-05 0.30D-07 919.19
5 1 2 1.25993161 -0.98862952 -279.58080702 -0.00001179 -0.00001272 0.79D-07 0.29D-08 1183.73
6 1 2 1.25993071 -0.98862929 -279.58080679 0.00000023 0.00000009 0.14D-07 0.17D-09 1472.19
7 1 2 1.25993271 -0.98862989 -279.58080739 -0.00000060 -0.00000050 0.84D-09 0.37D-10 1756.13
Energies without level shift correction:
7 1 2 1.25993271 -0.91065008 -279.50282758
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00880764 0.00543346
Space S -0.22645785 0.09893011
Space P -0.67538460 0.15556914
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.0%
S 6.7% 7.2%
P 0.1% 78.6% 0.1%
Initialization: 0.7%
Other: 0.8%
Total CPU: 1756.1 seconds
=====================================
gnormi= 1.00543346 gnorms= 0.09893011 gnormp= 0.15556914 gnorm= 1.25993271
ecorri= -0.00880764 ecorrs= -0.22645785 ecorrp= -0.67538460 ecorr= -0.98862989
Reference coefficients greater than 0.0500000
=============================================
222222/\22002222220 0.9121184
222222/\22002222202 -0.1226263
222222/\2//022222\\ 0.1180448
22222/2\220022222/\ -0.1074975
22222/2\2/\02222220 -0.1074974
222222/\/20/22222\\ 0.1031899
222222/\2/\02222220 0.1031027
222222/\20202222220 -0.0935755
2222222/2/002222\2\ -0.0883726
22222/2\2/0\2222220 -0.0851538
222222/\/\/\2222220 0.0840142
222222/\220022222/\ 0.0834798
2222222/22/02222\\0 0.0733619
222222/\2/0\2222220 0.0710244
2222222/22\02222/\0 0.0554869
2222222/220/2222\\0 -0.0531560
222222//2\\02222220 0.0524814
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 0.00543346 -0.00880763 0.96950619
Singles 0.09893011 -0.22645784 -0.49169928
Pairs 0.15556914 -0.67538459 -1.46643680
Total 1.25993271 -0.91065005 -0.98862989
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.59217750
Nuclear energy 212.10772655
Kinetic energy 278.59653925
One electron energy -791.97904013
Two electron energy 300.29050618
Virial quotient -1.00353295
Correlation energy -0.98862989
!RSPT2 STATE 2.1 Energy -279.580807390043
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.42393684
Dipole moment /Debye 0.00000000 0.00000000 -1.07746940
!RSPT expec <2.1|H|2.1> -279.374700089797
Correlation energy -0.98592591
!RSPT3 STATE 2.1 Energy -279.578103405486
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 17815.45 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 17906.38 SEC
DISK USED * 7.77 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1644 conf 3416 CSFs
N elec internal: 177630 conf 610785 CSFs
N-1 el internal: 269521 conf 1741032 CSFs
N-2 el internal: 146751 conf 1613904 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 34
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.65586833
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1741032
Number of internal configurations: 152796
Number of singly external configurations: 138217969
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143056244
Total number of uncontracted configurations:21868194535
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -20.99041207
Zeroth-order total energy: -144.68278697
First-order energy: -133.97308136
Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.15 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3510786 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 1.09558356 -0.02867507 -278.68454340 -0.02867507 -0.93094605 0.96D-01 0.18D+00 60.20
2 1 1 1.26755073 -0.99458457 -279.65045289 -0.96590950 0.00484562 0.55D-03 0.47D-03 321.07
3 1 1 1.26066247 -0.99425117 -279.65011950 0.00033340 -0.00108995 0.36D-04 0.62D-05 592.29
4 1 1 1.26090598 -0.99435131 -279.65021964 -0.00010014 0.00010387 0.10D-05 0.38D-06 853.14
5 1 1 1.26092882 -0.99435911 -279.65022744 -0.00000780 -0.00002093 0.13D-06 0.14D-07 1117.81
6 1 1 1.26092464 -0.99435791 -279.65022624 0.00000120 0.00000328 0.48D-08 0.12D-08 1379.39
7 1 1 1.26092709 -0.99435865 -279.65022698 -0.00000073 -0.00000079 0.65D-09 0.57D-10 1644.43
8 1 1 1.26092663 -0.99435851 -279.65022684 0.00000014 0.00000015 0.31D-10 0.59D-11 1907.21
Energies without level shift correction:
8 1 1 1.26092663 -0.91608052 -279.57194885
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00475608 0.00245385
Space S -0.18100392 0.08941616
Space P -0.73032052 0.16905662
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.0%
S 7.1% 7.6%
P 0.0% 81.8% 0.1%
Initialization: 0.6%
Other: 0.7%
Total CPU: 1907.2 seconds
=====================================
gnormi= 1.00245385 gnorms= 0.08941616 gnormp= 0.16905662 gnorm= 1.26092663
ecorri= -0.00475608 ecorrs= -0.18100392 ecorrp= -0.73032052 ecorr= -0.99435851
Reference coefficients greater than 0.0500000
=============================================
222222202/00222222\ 0.6200861
2222222022/022222\0 0.6200852
22222220/\/0222222\ -0.2228789
222222202//\22222\0 0.1782578
22222220/20022222\2 -0.1575988
22222220/22022222\0 0.1575987
22222220200/222222\ 0.1455471
22222220220/222220\ -0.1455470
222222202/\/22222\0 -0.1029171
222222200/20222222\ -0.0808579
2222222002/022222\2 -0.0808573
222222202/02222220\ -0.0741302
2222222020/222222\0 -0.0741297
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00245385 -0.00475608 0.98403350
Singles 0.08941616 -0.18100390 -0.39294096
Pairs 0.16905662 -0.73032049 -1.58545105
Total 1.26092663 -0.91608047 -0.99435851
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.65586833
Nuclear energy 212.10772655
Kinetic energy 279.80279140
One electron energy -797.20055407
Two electron energy 305.44260068
Virial quotient -0.99945474
Correlation energy -0.99435851
!RSPT2 STATE 1.3 Energy -279.650226838204
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000076
Dipole moment /Debye 0.00000000 0.00000000 0.00000192
!RSPT expec <1.3|H|1.3> -279.438057872092
Correlation energy -0.98628357
!RSPT3 STATE 1.3 Energy -279.642151901114
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 26947.94 9132.49 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 27083.42 SEC
DISK USED * 7.77 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1644 conf 3416 CSFs
N elec internal: 177630 conf 610785 CSFs
N-1 el internal: 269521 conf 1741032 CSFs
N-2 el internal: 146751 conf 1613904 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 34
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.59217750
1 -278.65586833
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1741032
Number of internal configurations: 152796
Number of singly external configurations: 138217969
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143056244
Total number of uncontracted configurations:21868194535
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -25.40413693
Zeroth-order total energy: -149.09651184
First-order energy: -129.49566566
Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.88 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3510786 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 1.09660973 -0.02898292 -278.62116042 -0.02898292 -0.89123322 0.97D-01 0.15D+00 115.13
2 1 2 1.25432828 -0.98556290 -279.57774040 -0.95657998 -0.00242706 0.55D-03 0.18D-03 364.96
3 1 2 1.25985857 -0.98872158 -279.58089907 -0.00315868 -0.00098808 0.18D-04 0.10D-05 623.18
4 1 2 1.26011242 -0.98881558 -279.58099308 -0.00009401 -0.00002341 0.18D-05 0.44D-07 879.02
5 1 2 1.26015535 -0.98882920 -279.58100670 -0.00001361 -0.00001552 0.13D-06 0.49D-08 1132.32
6 1 2 1.26015308 -0.98882857 -279.58100607 0.00000063 0.00000059 0.23D-07 0.39D-09 1387.02
7 1 2 1.26015587 -0.98882941 -279.58100691 -0.00000084 -0.00000072 0.18D-08 0.69D-10 1641.69
Energies without level shift correction:
7 1 2 1.26015587 -0.91078265 -279.50296015
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00882202 0.00550361
Space S -0.22651316 0.09903059
Space P -0.67544747 0.15562167
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.6%
S 7.2% 7.6%
P 0.1% 78.0% 0.1%
Initialization: 0.8%
Other: 0.8%
Total CPU: 1641.7 seconds
=====================================
gnormi= 1.00550361 gnorms= 0.09903059 gnormp= 0.15562167 gnorm= 1.26015587
ecorri= -0.00882202 ecorrs= -0.22651316 ecorrp= -0.67544747 ecorr= -0.98882941
Reference coefficients greater than 0.0500000
=============================================
2222222/22002222\20 0.9121182
2222222/20202222\20 -0.1270147
22222/2\2/00222222\ 0.1074974
22222/2\22/022222\0 -0.1074973
2222222/22002222\/\ -0.1031033
2222222/22002222\02 -0.0979641
222222/\22/022222\0 -0.0953071
2222222/2//02222\\\ 0.0930419
222222/\2/00222222\ 0.0912764
22222/2\220/22222\0 0.0851538
2222222//\/\2222\20 0.0799926
222222/\220/22222\0 0.0710241
2222222/2/0\2222\20 -0.0698615
2222222/2\/02222\20 0.0672375
2222222//20/2222\\\ 0.0669765
2222222/2/\02222\20 -0.0575747
2222222/2\/02222/\\ 0.0572957
2222222/\//\2222\20 -0.0524899
2222222/22002222/\\ 0.0524834
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00550361 -0.00882201 0.96967347
Singles 0.09903059 -0.22651320 -0.49184709
Pairs 0.15562167 -0.67544747 -1.46665580
Total 1.26015587 -0.91078268 -0.98882941
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.59217750
Nuclear energy 212.10772655
Kinetic energy 278.59613058
One electron energy -791.97825006
Two electron energy 300.28951659
Virial quotient -1.00353514
Correlation energy -0.98882941
!RSPT2 STATE 2.3 Energy -279.581006910832
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.43990756
Dipole moment /Debye 0.00000000 0.00000000 1.11806026
!RSPT expec <2.3|H|2.3> -279.374379209412
Correlation energy -0.98569619
!RSPT3 STATE 2.3 Energy -279.577873685575
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 35783.09 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 35958.47 SEC
DISK USED * 7.77 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1777 conf 3564 CSFs
N elec internal: 177675 conf 610830 CSFs
N-1 el internal: 274075 conf 1746414 CSFs
N-2 el internal: 155914 conf 1625094 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86413194
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1746414
Number of internal configurations: 153594
Number of singly external configurations: 138638156
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143477229
Total number of uncontracted configurations:22021629422
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.42D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -14.38109465
Zeroth-order total energy: -138.07346955
First-order energy: -140.79066239
Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.86 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3543080 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 1.07127901 -0.02138370 -278.88551564 -0.02138370 -0.91542241 0.71D-01 0.17D+00 59.37
2 1 1 1.23897972 -0.97190903 -279.83604097 -0.95052533 0.00414558 0.26D-03 0.33D-03 321.02
3 1 1 1.23157746 -0.97115229 -279.83528424 0.00075674 -0.00089566 0.36D-05 0.16D-05 568.44
4 1 1 1.23189386 -0.97125752 -279.83538946 -0.00010523 0.00005694 0.42D-07 0.22D-07 834.46
5 1 1 1.23187750 -0.97125273 -279.83538467 0.00000479 -0.00000738 0.72D-09 0.29D-09 1093.87
6 1 1 1.23187921 -0.97125324 -279.83538518 -0.00000051 0.00000067 0.13D-10 0.51D-11 1352.44
7 1 1 1.23187907 -0.97125320 -279.83538514 0.00000004 -0.00000008 0.26D-12 0.91D-13 1603.81
Energies without level shift correction:
7 1 1 1.23187907 -0.90168948 -279.76582142
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00467878 0.00205003
Space S -0.18027323 0.06756181
Space P -0.71673747 0.16226723
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.2%
S 7.4% 7.7%
P 0.1% 81.0% 0.1%
Initialization: 0.8%
Other: 0.8%
Total CPU: 1603.8 seconds
=====================================
gnormi= 1.00205003 gnorms= 0.06756181 gnormp= 0.16226723 gnorm= 1.23187907
ecorri= -0.00467878 ecorrs= -0.18027323 ecorrp= -0.71673747 ecorr= -0.97125320
Reference coefficients greater than 0.0500000
=============================================
2222222022002222220 0.9275423
222222202//022222\\ 0.1671135
2222222022002222202 -0.1415161
2222222020202222220 -0.1415153
22222220/20/22222\\ 0.1115690
22222220/\/\2222220 0.1098276
22222220220022222/\ 0.0937135
222222202/\02222220 -0.0937133
222222202/\022222/\ -0.0698295
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 0.00205003 -0.00467878 0.96117374
Singles 0.06756181 -0.18027324 -0.38836199
Pairs 0.16226723 -0.71673747 -1.54406495
Total 1.23187907 -0.90168949 -0.97125320
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86413194
Nuclear energy 212.10772655
Kinetic energy 279.37403284
One electron energy -797.64511326
Two electron energy 305.70200157
Virial quotient -1.00165138
Correlation energy -0.97125320
!RSPT2 STATE 1.1 Energy -279.835385138000
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000016
Dipole moment /Debye 0.00000000 0.00000000 0.00000040
!RSPT expec <1.1|H|1.1> -279.667399221588
Correlation energy -0.98952817
!RSPT3 STATE 1.1 Energy -279.853660110758
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 44599.76 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 44815.64 SEC
DISK USED * 7.77 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: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1777 conf 3564 CSFs
N elec internal: 177675 conf 610830 CSFs
N-1 el internal: 274075 conf 1746414 CSFs
N-2 el internal: 155914 conf 1625094 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.59217750
1 -278.86413194
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1746414
Number of internal configurations: 153594
Number of singly external configurations: 138638156
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143477229
Total number of uncontracted configurations:22021629422
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -18.29330626
Zeroth-order total energy: -141.98568117
First-order energy: -136.60649633
Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 8.97 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3543080 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 1.08267763 -0.02480329 -278.61698079 -0.02480329 -0.87677292 0.83D-01 0.15D+00 125.46
2 1 2 1.23730626 -0.96543215 -279.55760965 -0.94062886 -0.00243942 0.28D-03 0.15D-03 385.34
3 1 2 1.24218556 -0.96808697 -279.56026447 -0.00265482 -0.00075172 0.35D-05 0.48D-06 645.48
4 1 2 1.24242480 -0.96816745 -279.56034494 -0.00008048 -0.00003234 0.63D-07 0.77D-08 905.87
5 1 2 1.24243926 -0.96817191 -279.56034941 -0.00000447 -0.00000677 0.18D-08 0.13D-09 1166.00
6 1 2 1.24244079 -0.96817237 -279.56034987 -0.00000046 -0.00000048 0.68D-10 0.43D-11 1415.22
7 1 2 1.24244102 -0.96817244 -279.56034993 -0.00000007 -0.00000010 0.27D-11 0.16D-12 1668.76
Energies without level shift correction:
7 1 2 1.24244102 -0.89544013 -279.48761763
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00810450 0.00437607
Space S -0.21550883 0.08503657
Space P -0.67182681 0.15302838
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.2%
S 7.0% 7.4%
P 0.1% 77.8% 0.1%
Initialization: 0.7%
Other: 0.7%
Total CPU: 1668.8 seconds
=====================================
gnormi= 1.00437607 gnorms= 0.08503657 gnormp= 0.15302838 gnorm= 1.24244102
ecorri= -0.00810450 ecorrs= -0.21550883 ecorrp= -0.67182681 ecorr= -0.96817244
Reference coefficients greater than 0.0500000
=============================================
222222/\22002222220 0.9121184
222222/\22002222202 -0.1226263
222222/\2//022222\\ 0.1180448
22222/2\220022222/\ -0.1074975
22222/2\2/\02222220 -0.1074974
222222/\/20/22222\\ 0.1031899
222222/\2/\02222220 0.1031027
222222/\20202222220 -0.0935755
2222222/2/002222\2\ -0.0883726
22222/2\2/0\2222220 -0.0851538
222222/\/\/\2222220 0.0840142
222222/\220022222/\ 0.0834798
2222222/22/02222\\0 0.0733619
222222/\2/0\2222220 0.0710244
2222222/22\02222/\0 0.0554869
2222222/220/2222\\0 -0.0531560
222222//2\\02222220 0.0524814
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 0.00437607 -0.00810449 0.95064683
Singles 0.08503657 -0.21550881 -0.46602713
Pairs 0.15302838 -0.67182679 -1.45279213
Total 1.24244102 -0.89544009 -0.96817244
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.59217750
Nuclear energy 212.10772655
Kinetic energy 278.53521981
One electron energy -791.87904170
Two electron energy 300.21096521
Virial quotient -1.00368043
Correlation energy -0.96817244
!RSPT2 STATE 2.1 Energy -279.560349934320
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.52126320
Dipole moment /Debye 0.00000000 0.00000000 -1.32483212
!RSPT expec <2.1|H|2.1> -279.384897811938
Correlation energy -0.98490825
!RSPT3 STATE 2.1 Energy -279.577085745731
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 53433.22 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 53689.02 SEC
DISK USED * 7.77 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1644 conf 3416 CSFs
N elec internal: 177630 conf 610785 CSFs
N-1 el internal: 269521 conf 1741032 CSFs
N-2 el internal: 146751 conf 1613904 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 34
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.65586833
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1741032
Number of internal configurations: 152796
Number of singly external configurations: 138217969
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143056244
Total number of uncontracted configurations:21868194535
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.44D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -13.96251200
Zeroth-order total energy: -137.65488690
First-order energy: -141.00098142
Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3510786 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 1.06896693 -0.02069008 -278.67655841 -0.02069008 -0.90872894 0.69D-01 0.17D+00 60.52
2 1 1 1.24028729 -0.96578952 -279.62165785 -0.94509944 0.00391822 0.28D-03 0.30D-03 327.60
3 1 1 1.23274383 -0.96484459 -279.62071291 0.00094494 -0.00072391 0.44D-05 0.25D-05 584.64
4 1 1 1.23309057 -0.96496017 -279.62082850 -0.00011558 0.00005341 0.87D-07 0.47D-07 853.23
5 1 1 1.23306838 -0.96495370 -279.62082203 0.00000646 -0.00000729 0.20D-08 0.11D-08 1112.76
6 1 1 1.23307140 -0.96495461 -279.62082294 -0.00000091 0.00000082 0.54D-10 0.27D-10 1370.02
7 1 1 1.23307103 -0.96495450 -279.62082283 0.00000011 -0.00000012 0.14D-11 0.75D-12 1633.69
Energies without level shift correction:
7 1 1 1.23307103 -0.89503319 -279.55090152
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00434060 0.00199401
Space S -0.16538772 0.06516220
Space P -0.72530488 0.16591483
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.3%
S 7.3% 7.7%
P 0.1% 81.1% 0.1%
Initialization: 0.7%
Other: 0.8%
Total CPU: 1633.7 seconds
=====================================
gnormi= 1.00199401 gnorms= 0.06516220 gnormp= 0.16591483 gnorm= 1.23307103
ecorri= -0.00434060 ecorrs= -0.16538772 ecorrp= -0.72530488 ecorr= -0.96495450
Reference coefficients greater than 0.0500000
=============================================
222222202/00222222\ 0.6200861
2222222022/022222\0 0.6200852
22222220/\/0222222\ -0.2228789
222222202//\22222\0 0.1782578
22222220/20022222\2 -0.1575988
22222220/22022222\0 0.1575987
22222220200/222222\ 0.1455471
22222220220/222220\ -0.1455470
222222202/\/22222\0 -0.1029171
222222200/20222222\ -0.0808579
2222222002/022222\2 -0.0808573
222222202/02222220\ -0.0741302
2222222020/222222\0 -0.0741297
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00199401 -0.00434060 0.95559515
Singles 0.06516220 -0.16538774 -0.35661612
Pairs 0.16591483 -0.72530489 -1.56393353
Total 1.23307103 -0.89503322 -0.96495450
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.65586833
Nuclear energy 212.10772655
Kinetic energy 279.90354262
One electron energy -797.45648882
Two electron energy 305.72793944
Virial quotient -0.99898994
Correlation energy -0.96495450
!RSPT2 STATE 1.3 Energy -279.620822830821
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000081
Dipole moment /Debye 0.00000000 0.00000000 0.00000207
!RSPT expec <1.3|H|1.3> -279.454639797116
Correlation energy -0.98494202
!RSPT3 STATE 1.3 Energy -279.640810351910
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 62081.15 8647.93 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02
REAL TIME * 62377.27 SEC
DISK USED * 7.77 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1644 conf 3416 CSFs
N elec internal: 177630 conf 610785 CSFs
N-1 el internal: 269521 conf 1741032 CSFs
N-2 el internal: 146751 conf 1613904 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 10 ( 3 4 1 2 )
Number of external orbitals: 320 ( 113 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 34
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.59217750
1 -278.65586833
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 1741032
Number of internal configurations: 152796
Number of singly external configurations: 138217969
Number of doubly external configurations: 4685479
Total number of contracted configurations: 143056244
Total number of uncontracted configurations:21868194535
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.80010146
Zeroth-order valence energy: -18.29330461
Zeroth-order total energy: -141.98567952
First-order energy: -136.60649798
Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 8.71 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 3510786 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 1.08267602 -0.02480281 -278.61698030 -0.02480281 -0.87677612 0.83D-01 0.15D+00 112.72
2 1 2 1.23735217 -0.96545011 -279.55762760 -0.94064730 -0.00246904 0.31D-03 0.16D-03 358.55
3 1 2 1.24228555 -0.96819864 -279.56037614 -0.00274853 -0.00079704 0.40D-05 0.53D-06 614.94
4 1 2 1.24254544 -0.96828636 -279.56046386 -0.00008772 -0.00003066 0.78D-07 0.89D-08 872.03
5 1 2 1.24255987 -0.96829084 -279.56046834 -0.00000448 -0.00000781 0.22D-08 0.14D-09 1124.74
6 1 2 1.24256140 -0.96829130 -279.56046880 -0.00000046 -0.00000045 0.84D-10 0.54D-11 1390.83
7 1 2 1.24256165 -0.96829137 -279.56046887 -0.00000007 -0.00000013 0.33D-11 0.16D-12 1640.52
Energies without level shift correction:
7 1 2 1.24256165 -0.89552288 -279.48770038
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00811062 0.00439588
Space S -0.21555052 0.08510876
Space P -0.67186173 0.15305701
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.5%
S 7.1% 7.5%
P 0.1% 78.3% 0.1%
Initialization: 0.7%
Other: 0.8%
Total CPU: 1640.5 seconds
=====================================
gnormi= 1.00439588 gnorms= 0.08510876 gnormp= 0.15305701 gnorm= 1.24256165
ecorri= -0.00811062 ecorrs= -0.21555052 ecorrp= -0.67186173 ecorr= -0.96829137
Reference coefficients greater than 0.0500000
=============================================
2222222/22002222\20 0.9121182
2222222/20202222\20 -0.1270147
22222/2\2/00222222\ 0.1074974
22222/2\22/022222\0 -0.1074973
2222222/22002222\/\ -0.1031033
2222222/22002222\02 -0.0979641
222222/\22/022222\0 -0.0953071
2222222/2//02222\\\ 0.0930419
222222/\2/00222222\ 0.0912764
22222/2\220/22222\0 0.0851538
2222222//\/\2222\20 0.0799926
222222/\220/22222\0 0.0710241
2222222/2/0\2222\20 -0.0698615
2222222/2\/02222\20 0.0672375
2222222//20/2222\\\ 0.0669765
2222222/2/\02222\20 -0.0575747
2222222/2\/02222/\\ 0.0572957
2222222/\//\2222\20 -0.0524899
2222222/22002222/\\ 0.0524834
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00439588 -0.00811062 0.95075199
Singles 0.08510876 -0.21555051 -0.46613149
Pairs 0.15305701 -0.67186171 -1.45291187
Total 1.24256165 -0.89552284 -0.96829137
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.59217750
Nuclear energy 212.10772655
Kinetic energy 278.53498135
One electron energy -791.87860831
Two electron energy 300.21041289
Virial quotient -1.00368172
Correlation energy -0.96829137
!RSPT2 STATE 2.3 Energy -279.560468870389
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.52880909
Dipole moment /Debye 0.00000000 0.00000000 1.34401061
!RSPT expec <2.3|H|2.3> -279.384730888410
Correlation energy -0.98479646
!RSPT3 STATE 2.3 Energy -279.576973958098
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2305.49 500 700 610 900 950 970 1001 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 70898.62 8817.47 8647.93 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64
REAL TIME * 71234.46 SEC
DISK USED * 7.77 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.576973958098
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-279.57697396 -279.64081035 -279.57708575 -279.85366011 -279.57787369 -279.64215190 -279.57810341 -279.85348921
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink