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CASPT3/Data/archive/pyrrole_cas5pt3_avtz_S0min_sa3_3A1.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1195124/molpro.KJ7CH3DCrZ/
Global scratch directory : /state/partition1/1195124/molpro.KJ7CH3DCrZ/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1195124/molpro.KJ7CH3DCrZ/
id : irsamc
Nodes nprocs
compute-14-4.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
***,pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
memory,2000,m
file,2,pyrr_sa3cas5_avtz_a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 2.11924634 0.62676569
C 0.00000000 -2.11924634 0.62676569
C 0.00000000 1.34568862 -1.85506908
C 0.00000000 -1.34568862 -1.85506908
N 0.00000000 0.00000000 2.10934391
H 0.00000000 0.00000000 4.00257355
H 0.00000000 3.97648410 1.44830201
H 0.00000000 -3.97648410 1.44830201
H 0.00000000 2.56726559 -3.47837232
H 0.00000000 -2.56726559 -3.47837232}
BASIS=AVTZ
INT
{MULTI
occ,9,3,6,2
closed,9,0,6,0
wf,36,1,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,36,1,0}
{RS3,shift=0.3
wf,36,1,0
state,1,2}
{RS3,shift=0.3
wf,36,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0
state,1,3}
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 * pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
64 bit serial version DATE: 13-Jan-22 TIME: 08:51:36
**********************************************************************************************************************************
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 pyrr_sa3cas5_avtz_a1.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 = 36.00000000
_PROGRAM = MULTI
_DMX(2:3) = 0.00000000 0.00000000
_DMY(2:3) = 0.00000000 0.00000000
_DMZ(1:3) = 0.68727489 0.34372260 1.29871664
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.77875663
_HOMO = 1.40000000
_EHOMO = -0.29290281
_LUMO = 10.10000000
_ELUMO = 0.17903199
_ENERGY(1:3) = -208.92765951 -208.68988946 -208.57988115
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 161.27557595
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 15-Oct-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRROLE/molpro.xml
_PGROUP = C2v
_TIME = 16:43:33
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:3) = 1.51068910 1.51068910 1.51068910
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:3) = -0.03180038 -0.03180038 -0.03180038
_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:3) = -0.18971500 1.80595008 0.02371875
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 * 0.13 0.01
REAL TIME * 0.44 SEC
DISK USED * 31.72 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 2.119246340 0.626765690
2 C 6.00 0.000000000 -2.119246340 0.626765690
3 C 6.00 0.000000000 1.345688620 -1.855069080
4 C 6.00 0.000000000 -1.345688620 -1.855069080
5 N 7.00 0.000000000 0.000000000 2.109343910
6 H 1.00 0.000000000 0.000000000 4.002573550
7 H 1.00 0.000000000 3.976484100 1.448302010
8 H 1.00 0.000000000 -3.976484100 1.448302010
9 H 1.00 0.000000000 2.567265590 -3.478372320
10 H 1.00 0.000000000 -2.567265590 -3.478372320
Bond lengths in Bohr (Angstrom)
1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
Bond angles
1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
NUCLEAR CHARGE: 36
NUMBER OF PRIMITIVE AOS: 470
NUMBER OF SYMMETRY AOS: 415
NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 161.27557595
Eigenvalues of metric
1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2605.711 MB (compressed) written to integral file ( 60.8%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.69 SEC, REAL TIME: 11.52 SEC
SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 6.52 SEC
FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2236.16 500 700 610 900 950 970 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 * 37.58 37.45 0.01
REAL TIME * 44.42 SEC
DISK USED * 7.54 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: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 3
Number of CSFs: 28 (52 determinants, 100 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: 0.33333 0.33333 0.33333
Number of orbital rotations: 1908 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 279 active/virtual )
Total number of variables: 2064
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 8 4 0 -208.73247671 -208.73247671 0.00000000 0.00000019 0.00000000 0.00000000 0.65E-06 4.58
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-10)
Final energy: -208.73247671
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 5 1 s 0.99934
2.1 2.00000 0.00000 1 1 s 1.00041
3.1 2.00000 0.00000 3 1 s 1.00060
4.1 2.00000 0.00000 1 2 s 0.47485 3 4 s -0.42698 5 2 s 0.70282
5.1 2.00000 0.00000 1 1 pz -0.28771 3 2 s 0.72653 5 2 s -0.41060 6 1 s -0.30112
6.1 2.00000 0.00000 1 2 s 0.41041 3 2 s -0.40590 3 1 pz 0.32378 5 1 pz -0.47534
6 1 s -0.52927 9 1 s -0.34891
7.1 2.00000 0.00000 1 2 s 0.39476 1 1 py 0.51603 3 1 py 0.30829 5 1 pz 0.26842
7 1 s 0.63968 7 3 s -0.28665
8.1 2.00000 0.00000 1 1 pz -0.43496 3 1 pz 0.58010 5 1 pz 0.42720 6 1 s 0.41979
9 1 s -0.54161
9.1 2.00000 0.00000 1 1 pz -0.39440 3 1 py 0.79656 7 1 s -0.41723 9 1 s 0.37192
1.2 1.00000 0.00000 1 1 px 0.42479 3 1 px 0.33212 5 1 px 0.61645
2.2 1.00000 0.00000 3 1 px 0.69672 5 1 px -0.50868
3.2 1.00000 0.00000 1 1 px 0.86314 1 4 px 0.25327 3 1 px -0.29510 5 1 px -0.43490
1.3 2.00000 0.00000 1 1 s 1.00070
2.3 2.00000 0.00000 3 1 s 1.00019
3.3 2.00000 0.00000 1 2 s 0.77902 3 2 s 0.40401 5 1 py 0.30661 7 1 s 0.31154
7 3 s -0.26662
4.3 2.00000 0.00000 1 4 s 0.39866 1 1 pz 0.47256 3 2 s -0.57378 3 1 py -0.26157
5 1 py 0.40073 9 1 s -0.45149 9 3 s 0.33123
5.3 2.00000 0.00000 1 1 py 0.66775 5 1 py -0.47598 7 1 s 0.69961 7 3 s -0.44568
6.3 2.00000 0.00000 1 1 pz -0.50348 3 4 s -0.30005 3 5 s -0.32841 3 1 pz 0.64701
9 1 s -0.66610 9 3 s 0.35505
1.4 1.00000 0.00000 1 1 px 0.77562 3 1 px 0.42266
2.4 1.00000 0.00000 1 1 px -0.53573 1 4 px -0.27156 3 1 px 0.87394 3 3 px 0.33938
3 4 px 0.46680
CI Coefficients of symmetry 1
=============================
220 20 0.95994506 -0.08274699 -0.06370671
2ab 20 0.05124010 0.47802476 0.41171040
2ba 20 -0.05124010 -0.47802476 -0.41171040
220 ba -0.02677528 -0.39022989 0.39876052
220 ab 0.02677528 0.39022989 -0.39876052
222 00 -0.14412196 0.20740587 -0.38415215
220 02 -0.06954586 -0.14362978 0.18280853
2bb aa 0.01406627 0.15853762 0.08945825
2aa bb 0.01406627 0.15853762 0.08945825
a2b 20 0.06011076 0.07004041 -0.15784212
b2a 20 -0.06011076 -0.07004041 0.15784212
2ab ba -0.07153997 -0.14681262 -0.09311133
2ba ab -0.07153997 -0.14681262 -0.09311133
200 22 -0.08058760 0.14114687 -0.08517800
202 ba -0.00659659 0.02788558 -0.09765726
202 ab 0.00659659 -0.02788558 0.09765726
202 20 -0.05076135 -0.08250906 0.08286469
ab2 20 -0.01665665 0.07372003 0.05537382
ba2 20 0.01665665 -0.07372003 -0.05537382
022 20 -0.03378118 0.01820874 0.07265879
2ab 02 -0.00236575 -0.05834437 -0.06211332
2ba 02 0.00236575 0.05834437 0.06211332
a2b ba -0.04297462 -0.06195411 0.00244226
b2a ab -0.04297462 -0.06195411 0.00244226
2ab ab 0.05747370 -0.01172501 0.00365309
2ba ba 0.05747370 -0.01172501 0.00365309
ba0 22 -0.03226211 0.03618486 -0.05422284
ab0 22 0.03226211 -0.03618486 0.05422284
Energy: -208.92765950 -208.68988945 -208.57988117
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -208.927659496601
Nuclear energy 161.27557595
Kinetic energy 208.73807899
One electron energy -601.44010338
Two electron energy 231.23686794
Virial ratio 2.00090822
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.68727502
Dipole moment /Debye 0.00000000 0.00000000 1.74676444
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -208.689889447948
Nuclear energy 161.27557595
Kinetic energy 209.11782206
One electron energy -600.73576627
Two electron energy 230.77030087
Virial ratio 1.99795363
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.34372259
Dipole moment /Debye 0.00000000 0.00000000 0.87359847
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -208.579881174646
Nuclear energy 161.27557595
Kinetic energy 209.05117268
One electron energy -600.49538862
Two electron energy 230.63993149
Virial ratio 1.99774557
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 1.29871691
Dipole moment /Debye 0.00000000 0.00000000 3.30079292
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> 0.687275016739 au = 1.746764437044 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.343722593234 au = 0.873598468513 Debye
!MCSCF expec <3.1|DMZ|3.1> 1.298716909813 au = 3.300792923642 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> -0.189714106948 au = -0.482173579936 Debye
!MCSCF trans <1.1|DMZ|3.1> -1.805950759618 au = -4.589968331629 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.61076 5 1 s 0.99934
2.1 2.00000 -11.23979 1 1 s 1.00041
3.1 2.00000 -11.20597 3 1 s 1.00060
4.1 2.00000 -1.29728 1 2 s 0.47485 3 4 s -0.42698 5 2 s 0.70282
5.1 2.00000 -1.04390 1 1 pz -0.28771 3 2 s 0.72653 5 2 s -0.41060 6 1 s -0.30112
6.1 2.00000 -0.79587 1 2 s 0.41041 3 2 s -0.40590 3 1 pz 0.32378 5 1 pz -0.47534
6 1 s -0.52927 9 1 s -0.34891
7.1 2.00000 -0.73525 1 2 s 0.39476 1 1 py 0.51603 3 1 py 0.30829 5 1 pz 0.26842
7 1 s 0.63968 7 3 s -0.28665
8.1 2.00000 -0.59501 1 1 pz -0.43496 3 1 pz 0.58010 5 1 pz 0.42720 6 1 s 0.41979
9 1 s -0.54161
9.1 2.00000 -0.52761 1 1 pz -0.39440 3 1 py 0.79656 7 1 s -0.41723 9 1 s 0.37192
1.2 1.94747 -0.55182 1 1 px 0.45608 3 1 px 0.29594 5 1 px 0.61651
2.2 1.61834 -0.30308 3 1 px 0.69741 5 1 px -0.50169
3.2 0.54327 0.11776 1 1 px 0.84370 1 4 px 0.25351 3 1 px -0.32992 5 1 px -0.44285
1.3 2.00000 -11.23981 1 1 s 1.00070
2.3 2.00000 -11.20496 3 1 s 1.00019
3.3 2.00000 -0.97699 1 2 s 0.77902 3 2 s 0.40401 5 1 py 0.30661 7 1 s 0.31154
7 3 s -0.26662
4.3 2.00000 -0.76954 1 4 s 0.39866 1 1 pz 0.47256 3 2 s -0.57378 3 1 py -0.26157
5 1 py 0.40073 9 1 s -0.45149 9 3 s 0.33123
5.3 2.00000 -0.58159 1 1 py 0.66775 5 1 py -0.47598 7 1 s 0.69961 7 3 s -0.44568
6.3 2.00000 -0.54888 1 1 pz -0.50348 3 4 s -0.30005 3 5 s -0.32841 3 1 pz 0.64701
9 1 s -0.66610 9 3 s 0.35505
1.4 1.53265 -0.24134 1 1 px 0.76641 3 1 px 0.43745
2.4 0.35827 0.19456 1 1 px -0.54883 1 4 px -0.27229 3 1 px 0.86663 3 3 px 0.33882
3 4 px 0.46647
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 20 0.96621926 -0.03365165 -0.06338984
2ba 20 -0.02269721 -0.47746642 -0.40982599
2ab 20 0.02269721 0.47746642 0.40982599
220 ab 0.01485821 0.39440715 -0.38868221
220 ba -0.01485821 -0.39440715 0.38868221
222 00 -0.14412196 0.20740587 -0.38415215
220 02 -0.07067223 -0.16149671 0.19245378
a2b 20 0.02069912 0.05491794 -0.16715527
b2a 20 -0.02069912 -0.05491794 0.16715527
2aa bb 0.01538040 0.16004230 0.08688418
2bb aa 0.01538040 0.16004230 0.08688418
200 22 -0.08286380 0.14394538 -0.08636801
2ba ab -0.07164468 -0.12526596 -0.10068633
2ab ba -0.07164468 -0.12526596 -0.10068633
202 20 -0.05192666 -0.11998275 0.05547565
202 ab 0.00369101 -0.03085393 0.09384540
202 ba -0.00369101 0.03085393 -0.09384540
ab2 20 -0.01438429 0.09090737 0.06577645
ba2 20 0.01438429 -0.09090737 -0.06577645
022 20 -0.03801382 0.01824882 0.08978434
2ba 02 0.00135801 0.05570667 0.06726733
2ab 02 -0.00135801 -0.05570667 -0.06726733
b2a ba -0.00414135 -0.00457370 0.06462946
a2b ab -0.00414135 -0.00457370 0.06462946
2ba ba 0.05626428 -0.03477634 0.01380215
2ab ab 0.05626428 -0.03477634 0.01380215
ab0 22 0.03005330 -0.03137943 0.05222492
ba0 22 -0.03005330 0.03137943 -0.05222492
b2b aa 0.04311950 0.04400294 -0.05140149
a2a bb 0.04311950 0.04400294 -0.05140149
Energy: -208.92765950 -208.68988945 -208.57988117
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 45.81 8.23 37.45 0.01
REAL TIME * 53.38 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.41 sec, npass= 1 Memory used: 4.06 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-02
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.14D-01 FXMAX= 0.70D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -17.84346724
Zeroth-order total energy: -108.27682804
First-order energy: -100.65083146
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04554935 -0.01366481 -208.94132430 -0.01366481 -0.75571480 0.46D-01 0.16D+00 5.04
2 1 1 1.20750484 -0.81460188 -209.74226137 -0.80093707 0.00150432 0.55D-04 0.84D-04 5.46
3 1 1 1.20547580 -0.81429993 -209.74195943 0.00030195 -0.00020738 0.34D-06 0.91D-07 5.89
4 1 1 1.20554067 -0.81432020 -209.74197970 -0.00002027 0.00000513 0.55D-09 0.12D-08 6.32
5 1 1 1.20553837 -0.81431951 -209.74197901 0.00000069 -0.00000060 0.10D-10 0.21D-11 6.75
6 1 1 1.20553850 -0.81431955 -209.74197905 -0.00000004 0.00000002 0.22D-13 0.59D-13 7.17
Energies without level shift correction:
6 1 1 1.20553850 -0.75265800 -209.68031750
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00188999 0.00085323
Space S -0.10672058 0.04416409
Space P -0.64404744 0.16052118
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.4%
S 2.2% 1.3%
P 0.3% 19.1% 5.2%
Initialization: 69.2%
Other: 2.4%
Total CPU: 7.2 seconds
=====================================
gnormi= 1.00085323 gnorms= 0.04416409 gnormp= 0.16052118 gnorm= 1.20553850
ecorri= -0.00188999 ecorrs= -0.10672058 ecorrp= -0.64404744 ecorr= -0.81431955
Reference coefficients greater than 0.0500000
=============================================
222222220222220 0.9662193
222222222222200 -0.1441218
2222222/\2222/\ 0.1279089
222222200222222 -0.0828637
222222/2/2222\\ 0.0746852
222222220222202 -0.0706721
222222202222220 -0.0519267
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 0.00085323 -0.00188999 0.81022991
Singles 0.04416409 -0.10672058 -0.23092733
Pairs 0.16052118 -0.64404744 -1.39362213
Total 1.20553850 -0.75265800 -0.81431955
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.92765950
Nuclear energy 161.27557595
Kinetic energy 209.18605229
One electron energy -600.88617595
Two electron energy 229.86862095
Virial quotient -1.00265757
Correlation energy -0.81431955
!RSPT2 STATE 1.1 Energy -209.741979048209
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.69799617
Dipole moment /Debye 0.00000000 0.00000000 1.77401312
!RSPT expec <1.1|H|1.1> -209.617774361272
Correlation energy -0.83196003
!RSPT3 STATE 1.1 Energy -209.759619530683
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 68.06 22.25 8.23 37.45 0.01
REAL TIME * 76.88 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -208.68988945
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.17D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -17.40967517
Zeroth-order total energy: -107.84303597
First-order energy: -100.84685348
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.06084194 -0.01825258 -208.70814203 -0.01825258 -0.76883190 0.61D-01 0.17D+00 0.25
2 1 2 1.22985432 -0.83738141 -209.52727086 -0.81912883 0.00077885 0.95D-04 0.94D-04 0.67
3 1 2 1.22943432 -0.83757643 -209.52746588 -0.00019501 -0.00016237 0.13D-05 0.29D-06 1.10
4 1 2 1.22954927 -0.83761225 -209.52750170 -0.00003582 0.00000233 0.12D-07 0.70D-08 1.53
5 1 2 1.22954944 -0.83761232 -209.52750176 -0.00000007 -0.00000092 0.34D-09 0.52D-10 1.96
Energies without level shift correction:
5 1 2 1.22954944 -0.76874748 -209.45863693
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00174675 0.00092430
Space S -0.11130916 0.06008031
Space P -0.65569157 0.16854484
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 5.1% 3.6%
P 1.0% 56.6% 16.3%
Initialization: 6.6%
Other: 7.1%
Total CPU: 2.0 seconds
=====================================
gnormi= 1.00092430 gnorms= 0.06008031 gnormp= 0.16854484 gnorm= 1.22954944
ecorri= -0.00174675 ecorrs= -0.11130916 ecorrp= -0.65569157 ecorr= -0.83761232
Reference coefficients greater than 0.0500000
=============================================
2222222/\222220 0.6752397
2222222202222/\ 0.5577760
2222222//2222\\ 0.2772009
222222222222200 0.2074056
222222220222202 -0.1614970
222222200222222 0.1439455
222222/\2222220 0.1285627
222222202222220 -0.1199826
2222222/\2222/\ 0.0904891
2222222/\222202 -0.0787812
222222/2\222220 0.0776651
222222/2/2222\\ 0.0762158
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 0.00092430 -0.00174675 0.83380587
Singles 0.06008031 -0.11130917 -0.24256060
Pairs 0.16854484 -0.65569157 -1.42885758
Total 1.22954944 -0.76874750 -0.83761232
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.68988945
Nuclear energy 161.27557595
Kinetic energy 209.59713284
One electron energy -600.31652083
Two electron energy 229.51344311
Virial quotient -0.99966779
Correlation energy -0.83761232
!RSPT2 STATE 2.1 Energy -209.527501763547
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.43244497
Dipole moment /Debye 0.00000000 0.00000000 1.09909348
!RSPT expec <2.1|H|2.1> -209.370352740105
Correlation energy -0.83666357
!RSPT3 STATE 2.1 Energy -209.526553021883
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 85.06 17.00 22.25 8.23 37.45 0.01
REAL TIME * 94.69 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -208.57988117
2 -208.68988945
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -17.50413018
Zeroth-order total energy: -107.93749097
First-order energy: -100.64239020
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.11332190 -0.03399657 -208.61387774 -0.03399657 -0.81414942 0.11D+00 0.17D+00 0.29
2 1 3 1.28362111 -0.90013565 -209.48001682 -0.86613908 0.00140740 0.43D-03 0.19D-03 0.71
3 1 3 1.28479763 -0.90119908 -209.48108025 -0.00106343 -0.00044365 0.16D-04 0.19D-05 1.15
4 1 3 1.28495257 -0.90125263 -209.48113381 -0.00005355 0.00002009 0.28D-06 0.67D-07 1.58
5 1 3 1.28497763 -0.90126032 -209.48114149 -0.00000768 -0.00000572 0.16D-07 0.23D-08 2.01
6 1 3 1.28497739 -0.90126025 -209.48114142 0.00000007 0.00000054 0.50D-09 0.84D-10 2.44
Energies without level shift correction:
6 1 3 1.28497739 -0.81576703 -209.39564821
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00246240 0.00134875
Space S -0.15375190 0.11289356
Space P -0.65955273 0.17073508
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.9%
S 6.6% 4.1%
P 0.8% 56.1% 14.8%
Initialization: 4.9%
Other: 7.8%
Total CPU: 2.4 seconds
=====================================
gnormi= 1.00134875 gnorms= 0.11289356 gnormp= 0.17073508 gnorm= 1.28497739
ecorri= -0.00246240 ecorrs= -0.15375190 ecorrp= -0.65955273 ecorr= -0.90126025
Reference coefficients greater than 0.0500000
=============================================
2222222/\222220 0.5795814
2222222202222/\ -0.5496796
222222222222200 -0.3841522
222222/2\222220 -0.2363933
222222220222202 0.1924538
2222222//2222\\ 0.1504880
2222222022222/\ 0.1327174
2222222/\2222/\ 0.1144885
2222222/\222202 -0.0951304
222222/\2222220 0.0930219
222222022222220 0.0897842
222222/2/2222\\ -0.0890298
222222200222222 -0.0863681
222222/2\2222/\ 0.0778574
222222/\0222222 0.0738571
222222220222220 -0.0633899
222222202222220 0.0554760
222222/\2222202 -0.0519369
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
2222222202222\0 4.4 -0.1105420
2222222\0222220 5.2 -0.0608228
2222222202222\0 7.4 0.0554515
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 0.00134875 -0.00246240 0.89581912
Singles 0.11289356 -0.15375179 -0.33973039
Pairs 0.17073508 -0.65955265 -1.45734897
Total 1.28497739 -0.81576684 -0.90126025
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.57988117
Nuclear energy 161.27557595
Kinetic energy 209.49778136
One electron energy -599.85047809
Two electron energy 229.09376072
Virial quotient -0.99992057
Correlation energy -0.90126025
!RSPT2 STATE 3.1 Energy -209.481141421157
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.26546527
Dipole moment /Debye 0.00000000 0.00000000 3.21628122
!RSPT expec <3.1|H|3.1> -209.262571221193
Correlation energy -0.87724107
!RSPT3 STATE 3.1 Energy -209.457122244904
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 102.57 17.51 17.00 22.25 8.23 37.45 0.01
REAL TIME * 113.04 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-02
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.14D-01 FXMAX= 0.70D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -11.40747726
Zeroth-order total energy: -101.84083805
First-order energy: -107.08682144
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04382985 -0.01314896 -208.94080845 -0.01314896 -0.75314588 0.44D-01 0.16D+00 0.21
2 1 1 1.20522076 -0.81146445 -209.73912395 -0.79831550 0.00143810 0.45D-04 0.79D-04 0.64
3 1 1 1.20324776 -0.81116407 -209.73882357 0.00030038 -0.00019871 0.30D-06 0.81D-07 1.06
4 1 1 1.20330723 -0.81118266 -209.73884216 -0.00001858 0.00000474 0.44D-09 0.11D-08 1.49
5 1 1 1.20330518 -0.81118204 -209.73884154 0.00000061 -0.00000056 0.84D-11 0.17D-11 1.92
6 1 1 1.20330530 -0.81118208 -209.73884158 -0.00000004 0.00000002 0.17D-13 0.49D-13 2.34
Energies without level shift correction:
6 1 1 1.20330530 -0.75019049 -209.67784999
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00185946 0.00082355
Space S -0.10513809 0.04257797
Space P -0.64319295 0.15990378
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.3%
S 6.8% 3.4%
P 0.9% 59.0% 16.7%
Initialization: 5.6%
Other: 6.4%
Total CPU: 2.3 seconds
=====================================
gnormi= 1.00082355 gnorms= 0.04257797 gnormp= 0.15990378 gnorm= 1.20330530
ecorri= -0.00185946 ecorrs= -0.10513809 ecorrp= -0.64319295 ecorr= -0.81118208
Reference coefficients greater than 0.0500000
=============================================
222222220222220 0.9662193
222222222222200 -0.1441218
2222222/\2222/\ 0.1279089
222222200222222 -0.0828637
222222/2/2222\\ 0.0746852
222222220222202 -0.0706721
222222202222220 -0.0519267
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 0.00082355 -0.00185946 0.80716081
Singles 0.04257797 -0.10513809 -0.22737194
Pairs 0.15990378 -0.64319295 -1.39097096
Total 1.20330530 -0.75019049 -0.81118208
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.92765950
Nuclear energy 161.27557595
Kinetic energy 209.19461455
One electron energy -600.92252430
Two electron energy 229.90810678
Virial quotient -1.00260153
Correlation energy -0.81118208
!RSPT2 STATE 1.1 Energy -209.738841576434
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.69658387
Dipole moment /Debye 0.00000000 0.00000000 1.77042362
!RSPT expec <1.1|H|1.1> -209.618955155040
Correlation energy -0.83183973
!RSPT3 STATE 1.1 Energy -209.759499221822
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 119.96 17.39 17.51 17.00 22.25 8.23 37.45 0.01
REAL TIME * 131.29 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -208.68988945
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.17D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -11.33905160
Zeroth-order total energy: -101.77241240
First-order energy: -106.91747705
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04415656 -0.01324697 -208.70313642 -0.01324697 -0.75099183 0.44D-01 0.16D+00 0.25
2 1 2 1.20815586 -0.81312551 -209.50301496 -0.79987854 0.00070892 0.48D-04 0.57D-04 0.68
3 1 2 1.20767926 -0.81322116 -209.50311061 -0.00009565 -0.00010252 0.19D-06 0.12D-06 1.11
4 1 2 1.20776966 -0.81324882 -209.50313827 -0.00002766 0.00000166 0.90D-09 0.79D-09 1.54
5 1 2 1.20776871 -0.81324854 -209.50313798 0.00000028 -0.00000030 0.88D-11 0.37D-11 1.96
6 1 2 1.20776891 -0.81324860 -209.50313805 -0.00000006 0.00000001 0.46D-13 0.57D-13 2.39
Energies without level shift correction:
6 1 2 1.20776891 -0.75091792 -209.44080737
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00156074 0.00073058
Space S -0.10016427 0.04348161
Space P -0.64919291 0.16355673
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.9%
S 7.1% 3.3%
P 1.3% 56.9% 17.6%
Initialization: 5.0%
Other: 5.9%
Total CPU: 2.4 seconds
=====================================
gnormi= 1.00073058 gnorms= 0.04348161 gnormp= 0.16355673 gnorm= 1.20776891
ecorri= -0.00156074 ecorrs= -0.10016427 ecorrp= -0.64919291 ecorr= -0.81324860
Reference coefficients greater than 0.0500000
=============================================
2222222/\222220 0.6752397
2222222202222/\ 0.5577760
2222222//2222\\ 0.2772009
222222222222200 0.2074056
222222220222202 -0.1614970
222222200222222 0.1439455
222222/\2222220 0.1285627
222222202222220 -0.1199826
2222222/\2222/\ 0.0904891
2222222/\222202 -0.0787812
222222/2\222220 0.0776651
222222/2/2222\\ 0.0762158
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 0.00073058 -0.00156074 0.80986801
Singles 0.04348161 -0.10016427 -0.21695700
Pairs 0.16355673 -0.64919291 -1.40615960
Total 1.20776891 -0.75091792 -0.81324860
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.68988945
Nuclear energy 161.27557595
Kinetic energy 209.60702739
One electron energy -600.38972773
Two electron energy 229.61101373
Virial quotient -0.99950436
Correlation energy -0.81324860
!RSPT2 STATE 2.1 Energy -209.503138045985
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.41747544
Dipole moment /Debye 0.00000000 0.00000000 1.06104723
!RSPT expec <2.1|H|2.1> -209.379996975297
Correlation energy -0.83349042
!RSPT3 STATE 2.1 Energy -209.523379863615
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 137.42 17.45 17.39 17.51 17.00 22.25 8.23 37.45 0.01
REAL TIME * 149.59 SEC
DISK USED * 7.54 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: 36
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 25 conf 28 CSFs
N elec internal: 1170 conf 1725 CSFs
N-1 el internal: 2151 conf 5475 CSFs
N-2 el internal: 1930 conf 7815 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 5 ( 3 0 2 0 )
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
Number of active orbitals: 5 ( 0 3 0 2 )
Number of external orbitals: 325 ( 113 59 102 51 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -208.57988117
2 -208.68988945
1 -208.92765950
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01
Number of N-2 electron functions: 225
Number of N-1 electron functions: 5475
Number of internal configurations: 679
Number of singly external configurations: 351069
Number of doubly external configurations: 3008001
Total number of contracted configurations: 3359749
Total number of uncontracted configurations: 109445356
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 161.27557595
Core energy: -251.70893675
Zeroth-order valence energy: -11.45232462
Zeroth-order total energy: -101.88568542
First-order energy: -106.69419576
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.06535971 -0.01960791 -208.59948909 -0.01960791 -0.78425336 0.65D-01 0.17D+00 0.28
2 1 3 1.22999172 -0.85462439 -209.43450556 -0.83501647 0.00107958 0.12D-03 0.91D-04 0.72
3 1 3 1.23021883 -0.85512055 -209.43500172 -0.00049616 -0.00021826 0.71D-06 0.40D-06 1.14
4 1 3 1.23035860 -0.85516418 -209.43504535 -0.00004363 0.00000625 0.70D-08 0.29D-08 1.58
5 1 3 1.23035700 -0.85516371 -209.43504488 0.00000047 -0.00000103 0.64D-10 0.41D-10 2.01
6 1 3 1.23035755 -0.85516387 -209.43504505 -0.00000017 0.00000005 0.96D-12 0.41D-12 2.43
Energies without level shift correction:
6 1 3 1.23035755 -0.78605661 -209.36593778
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00216861 0.00103357
Space S -0.13146391 0.06410434
Space P -0.65242409 0.16521964
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.9%
S 7.4% 3.7%
P 0.8% 57.2% 15.2%
Initialization: 4.5%
Other: 6.2%
Total CPU: 2.4 seconds
=====================================
gnormi= 1.00103357 gnorms= 0.06410434 gnormp= 0.16521964 gnorm= 1.23035755
ecorri= -0.00216861 ecorrs= -0.13146391 ecorrp= -0.65242409 ecorr= -0.85516387
Reference coefficients greater than 0.0500000
=============================================
2222222/\222220 0.5795814
2222222202222/\ -0.5496796
222222222222200 -0.3841522
222222/2\222220 -0.2363933
222222220222202 0.1924538
2222222//2222\\ 0.1504880
2222222022222/\ 0.1327174
2222222/\2222/\ 0.1144885
2222222/\222202 -0.0951304
222222/\2222220 0.0930219
222222022222220 0.0897842
222222/2/2222\\ -0.0890298
222222200222222 -0.0863681
222222/2\2222/\ 0.0778574
222222/\0222222 0.0738571
222222220222220 -0.0633899
222222202222220 0.0554760
222222/\2222202 -0.0519369
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 0.00103357 -0.00216861 0.85044531
Singles 0.06410434 -0.13146390 -0.28604348
Pairs 0.16521964 -0.65242407 -1.41956570
Total 1.23035755 -0.78605658 -0.85516387
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -208.57988117
Nuclear energy 161.27557595
Kinetic energy 209.55345630
One electron energy -600.08630828
Two electron energy 229.37568728
Virial quotient -0.99943494
Correlation energy -0.85516387
!RSPT2 STATE 3.1 Energy -209.435045049117
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.24472749
Dipole moment /Debye 0.00000000 0.00000000 3.16357450
!RSPT expec <3.1|H|3.1> -209.286315152780
Correlation energy -0.86916636
!RSPT3 STATE 3.1 Energy -209.449047533609
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 154.97 17.55 17.45 17.39 17.51 17.00 22.25 8.23 37.45 0.01
REAL TIME * 167.97 SEC
DISK USED * 7.54 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -209.449047533609
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
-209.44904753 -209.52337986 -209.75949922 -209.45712224 -209.52655302 -209.75961953 -208.57988117
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink