1320 lines
56 KiB
Plaintext
1320 lines
56 KiB
Plaintext
|
|
Working directory : /state/partition1/1196275/molpro.NpFhM6B4qY/
|
|
Global scratch directory : /state/partition1/1196275/molpro.NpFhM6B4qY/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition1/1196275/molpro.NpFhM6B4qY/
|
|
|
|
id : irsamc
|
|
|
|
Nodes nprocs
|
|
compute-14-5.local 1
|
|
GA implementation: MPI file
|
|
GA implementation (serial work in mppx): MPI file
|
|
|
|
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
|
|
default implementation of scratch files=df
|
|
|
|
|
|
Variables initialized (1009), CPU time= 0.00 sec
|
|
***,pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*) calculation addi
|
|
memory,2000,m
|
|
file,2,pyrid_sa2cas9_avtz_3b2.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
10
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 1.30150855 -2.31552865
|
|
C 0.00000000 -1.30150855 -2.31552865
|
|
C 0.00000000 2.49271907 0.03513416
|
|
C 0.00000000 -2.49271907 0.03513416
|
|
N 0.00000000 1.26228251 2.23104685
|
|
N 0.00000000 -1.26228251 2.23104685
|
|
H 0.00000000 4.52804172 0.19299731
|
|
H 0.00000000 -4.52804172 0.19299731
|
|
H 0.00000000 2.39011496 -4.03967703
|
|
H 0.00000000 -2.39011496 -4.03967703}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,10,5,8,4
|
|
closed,10,0,8,0
|
|
wf,42,1,0
|
|
wf,42,3,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,3,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,3,2}
|
|
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 * pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*) calcul
|
|
64 bit serial version DATE: 25-Jan-22 TIME: 09:10:09
|
|
**********************************************************************************************************************************
|
|
|
|
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 pyrid_sa2cas9_avtz_3b2.wfu assigned. Implementation=df Size= 27.91 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) = 0.00000000
|
|
_DMY(2) = 0.00000000
|
|
_DMZ(1:2) = -1.70276899 -1.56156461
|
|
_DMX_SCF = 0.00000000
|
|
_DMY_SCF = 0.00000000
|
|
_DMZ_SCF = -1.68746110
|
|
_HOMO = 1.40000000
|
|
_EHOMO = -0.38243640
|
|
_LUMO = 2.40000000
|
|
_ELUMO = 0.09081893
|
|
_ENERGY(1:2) = -262.82972913 -262.68206729
|
|
_ENERGY_METHOD = MULTI
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
|
_ENUC = 208.27029309
|
|
_IPROC_MPP = 0.00000000
|
|
_IPROC_MPPX = 0.00000000
|
|
_ORBITAL = 2141.20000000
|
|
_STATUS = 1.00000000
|
|
_VERSION = 0.20190010D+07
|
|
_DATE = 20-Nov-19
|
|
_LASTORB = MCSCF
|
|
_MACHINE = 64 bit serial version
|
|
_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
|
|
_PGROUP = C2v
|
|
_TIME = 08:57:33
|
|
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
|
|
_DMX_CC(1:2) = -0.00000000 -0.00000000
|
|
_DMY_CC(1:2) = -0.00000000 -0.00000000
|
|
_DMZ_CC(1:2) = 2.47306985 2.47306985
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMZ_NUC(1:2) = -3.82343742 -3.82343742
|
|
_TRDMX = -0.00000000
|
|
_TRDMY = -0.00000000
|
|
_TRDMZ = -0.00000000
|
|
|
|
Geometry written to block 1 of record 700
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RESTART
|
|
CPU TIMES * 0.13 0.02
|
|
REAL TIME * 0.19 SEC
|
|
DISK USED * 39.40 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 1.301508550 -2.315528650
|
|
2 C 6.00 0.000000000 -1.301508550 -2.315528650
|
|
3 C 6.00 0.000000000 2.492719070 0.035134160
|
|
4 C 6.00 0.000000000 -2.492719070 0.035134160
|
|
5 N 7.00 0.000000000 1.262282510 2.231046850
|
|
6 N 7.00 0.000000000 -1.262282510 2.231046850
|
|
7 H 1.00 0.000000000 4.528041720 0.192997310
|
|
8 H 1.00 0.000000000 -4.528041720 0.192997310
|
|
9 H 1.00 0.000000000 2.390114960 -4.039677030
|
|
10 H 1.00 0.000000000 -2.390114960 -4.039677030
|
|
|
|
Bond lengths in Bohr (Angstrom)
|
|
|
|
1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
|
|
( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
|
|
|
|
3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
|
|
( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
|
|
|
|
Bond angles
|
|
|
|
1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
|
|
|
|
2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
|
|
|
|
3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
|
|
|
|
5-3-7 114.82815341 6-4-8 114.82815341
|
|
|
|
NUCLEAR CHARGE: 42
|
|
NUMBER OF PRIMITIVE AOS: 510
|
|
NUMBER OF SYMMETRY AOS: 448
|
|
NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 )
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
|
NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
|
|
NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
|
|
|
|
|
|
NUCLEAR REPULSION ENERGY 208.27029309
|
|
|
|
|
|
Eigenvalues of metric
|
|
|
|
1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
|
|
2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
|
|
3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
|
|
4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02
|
|
|
|
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
|
|
|
3366.453 MB (compressed) written to integral file ( 59.6%)
|
|
|
|
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
|
|
NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
|
|
|
|
Memory used in sort: 32.56 MW
|
|
|
|
SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 10.92 SEC, REAL TIME: 14.66 SEC
|
|
SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.30 SEC, REAL TIME: 8.22 SEC
|
|
|
|
FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE
|
|
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 19 2830.71 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL INT RESTART
|
|
CPU TIMES * 49.71 49.58 0.02
|
|
REAL TIME * 58.04 SEC
|
|
DISK USED * 9.72 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: 18 ( 10 0 8 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
State symmetry 1
|
|
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
|
Number of states: 1
|
|
Number of CSFs: 1280 (3536 determinants, 7056 intermediate states)
|
|
|
|
State symmetry 2
|
|
|
|
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
|
|
Number of states: 1
|
|
Number of CSFs: 1716 (2280 determinants, 4536 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: 0.50000
|
|
Weight factors for state symmetry 2: 0.50000
|
|
|
|
Number of orbital rotations: 2549 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 517 active/virtual )
|
|
Total number of variables: 8365
|
|
|
|
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 30 63 0 -262.75589821 -262.75589821 -0.00000000 0.00002760 0.00000001 0.00000004 0.12E-02 7.66
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07)
|
|
Final energy: -262.75589821
|
|
|
|
Molecular orbital coefficients:
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 0.00000 5 1 s 0.99931
|
|
2.1 2.00000 0.00000 3 1 s 0.99943
|
|
3.1 2.00000 0.00000 1 1 s 0.99978
|
|
4.1 2.00000 0.00000 3 2 s 0.36425 5 2 s 0.78816
|
|
5.1 2.00000 0.00000 1 2 s 0.78739 3 2 s 0.31831 5 2 s -0.31443
|
|
6.1 2.00000 0.00000 1 2 s -0.34230 1 1 py 0.25538 3 2 s 0.60465 5 1 pz -0.25322
|
|
5 1 py 0.41381 7 1 s 0.36715
|
|
7.1 2.00000 0.00000 1 1 pz 0.43160 1 1 py -0.27372 3 1 py -0.44325 5 1 pz -0.29540
|
|
7 1 s -0.41839 9 1 s -0.48776
|
|
8.1 2.00000 0.00000 1 1 pz -0.39184 1 1 py -0.43001 3 1 pz 0.57776 5 1 pz -0.28910
|
|
5 1 py 0.47506
|
|
9.1 2.00000 0.00000 1 1 py 0.62922 3 1 py -0.30527 5 1 pz -0.45786 7 1 s -0.32498
|
|
9 1 s 0.50918 9 3 s -0.26092
|
|
10.1 2.00000 0.00000 1 1 py 0.34177 3 1 py -0.33790 5 1 pz 0.41548 5 1 py 0.60079
|
|
7 1 s -0.49416
|
|
1.2 1.00000 0.00000 1 1 px 0.42906 3 1 px 0.45738 5 1 px 0.50132
|
|
2.2 1.00000 0.00000 1 1 px 0.63004 5 1 px -0.60216
|
|
3.2 1.00000 0.00000 1 1 px -0.44167 3 1 px 0.88627 5 1 px -0.48596
|
|
4.2 1.00000 0.00000 3 1 px 0.51127 5 1 px 1.04759 5 3 px -0.78976
|
|
5.2 1.00000 0.00000 3 2 d1+ -0.35913 5 2 d2- -0.40290
|
|
1.3 2.00000 0.00000 5 1 s 0.99889
|
|
2.3 2.00000 0.00000 3 1 s 1.00011
|
|
3.3 2.00000 0.00000 1 1 s 0.99957
|
|
4.3 2.00000 0.00000 3 2 s 0.67499 5 2 s 0.57472 7 3 s -0.40422 9 3 s 0.29439
|
|
5.3 2.00000 0.00000 1 2 s -0.58951 1 1 py -0.28377 3 1 pz 0.46188 5 2 s 0.43989
|
|
9 1 s -0.34766
|
|
6.3 2.00000 0.00000 1 2 s -0.34565 1 5 s -0.26736 3 2 s 0.32735 3 4 s 0.29507
|
|
3 1 py 0.47690 5 2 s -0.31797 7 1 s 0.66479 9 1 s -0.47287
|
|
7.3 2.00000 0.00000 1 4 s -0.28181 1 5 s -0.30255 1 1 pz 0.56990 3 5 s 0.28521
|
|
3 1 py -0.49205 3 1 pz -0.26540 7 1 s -0.39651 9 1 s -0.56515
|
|
9 3 s 0.42612
|
|
8.3 2.00000 0.00000 1 5 s 0.33672 1 1 pz 0.26332 3 5 s -0.32939 3 1 pz -0.44046
|
|
5 2 s 0.41650 5 5 s 0.53702 5 1 pz 0.77627 9 3 s -0.26833
|
|
1.4 1.00000 0.00000 1 1 px 0.31903 3 1 px 0.69048 5 1 px 0.44529
|
|
2.4 1.00000 0.00000 1 1 px -0.72097 5 1 px 0.75068
|
|
3.4 1.00000 0.00000 1 1 px 0.75953 1 3 px 0.26693 3 1 px -0.76830 5 1 px 0.75147
|
|
4.4 1.00000 0.00000 1 1 px -0.38002 3 1 px 0.73984 3 3 px -0.56674 3 2 d1+ -0.48474
|
|
5 1 px 0.91780 5 3 px -0.76579 5 4 px -0.34892
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
22000 2000 0.93436245
|
|
20000 2200 -0.15561343
|
|
22200 0000 -0.13609837
|
|
2ba00 ab00 0.09484762
|
|
2ab00 ba00 0.09484762
|
|
2ba00 ba00 -0.07775521
|
|
2ab00 ab00 -0.07775521
|
|
ab000 2ba0 0.06688008
|
|
ba000 2ab0 0.06688008
|
|
a2b00 b0a0 -0.06285906
|
|
b2a00 a0b0 -0.06285906
|
|
22000 0200 -0.05782948
|
|
|
|
Energy: -262.82972933
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a000 2a00 0.77789776
|
|
22a00 a000 -0.50826053
|
|
a2000 20a0 -0.18980641
|
|
2a200 0a00 -0.12669010
|
|
20a00 a200 0.11376604
|
|
baa00 aab0 -0.07655378
|
|
aab00 baa0 -0.07229087
|
|
2a000 baa0 0.07087505
|
|
2b000 aaa0 -0.06766742
|
|
a0000 22a0 0.06723980
|
|
aab00 2a00 -0.06514507
|
|
aba00 aba0 -0.05842901
|
|
aaa00 2b00 0.05655497
|
|
a2200 00a0 0.05555356
|
|
a2000 a200 0.05380885
|
|
|
|
Energy: -262.68206709
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.829729331541
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.52201901
|
|
One electron energy -767.69675224
|
|
Two electron energy 296.59672983
|
|
Virial ratio 2.00117213
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70276209
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.32770607
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.682067088820
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.01783329
|
|
One electron energy -767.61456777
|
|
Two electron energy 296.66220759
|
|
Virial ratio 1.99872341
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.56158060
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.96888203
|
|
|
|
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> -1.702762088184 au = -4.327706068086 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -1.561580603426 au = -3.968882030056 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59723 5 1 s 0.99931
|
|
2.1 2.00000 -11.26880 3 1 s 0.99943
|
|
3.1 2.00000 -11.25516 1 1 s 0.99978
|
|
4.1 2.00000 -1.34100 3 2 s 0.36425 5 2 s 0.78816
|
|
5.1 2.00000 -1.10615 1 2 s 0.78740 3 2 s 0.31831 5 2 s -0.31443
|
|
6.1 2.00000 -0.88286 1 2 s -0.34229 1 1 py 0.25538 3 2 s 0.60465 5 1 pz -0.25322
|
|
5 1 py 0.41381 7 1 s 0.36715
|
|
7.1 2.00000 -0.72606 1 1 pz 0.43160 1 1 py -0.27372 3 1 py -0.44325 5 1 pz -0.29540
|
|
7 1 s -0.41839 9 1 s -0.48776
|
|
8.1 2.00000 -0.69279 1 1 pz -0.39184 1 1 py -0.43001 3 1 pz 0.57776 5 1 pz -0.28910
|
|
5 1 py 0.47506
|
|
9.1 2.00000 -0.58415 1 1 py 0.62922 3 1 py -0.30527 5 1 pz -0.45786 7 1 s -0.32498
|
|
9 1 s 0.50918 9 3 s -0.26092
|
|
10.1 2.00000 -0.47501 1 1 py 0.34177 3 1 py -0.33790 5 1 pz 0.41548 5 1 py 0.60079
|
|
7 1 s -0.49416
|
|
1.2 1.92305 -0.55233 1 1 px 0.34440 3 1 px 0.43715 5 1 px 0.56734
|
|
2.2 1.59212 -0.35263 1 1 px 0.67977 5 1 px -0.51651
|
|
3.2 0.22579 0.11708 1 1 px -0.43654 3 1 px 0.91991 5 1 px -0.40934
|
|
4.2 0.00527 0.68010 3 1 px 0.46928 5 1 px 1.07409 5 3 px -0.78103
|
|
5.2 0.00153 1.05057 3 2 d1+ -0.33860 5 2 d2- -0.40838
|
|
1.3 2.00000 -15.59647 5 1 s 0.99889
|
|
2.3 2.00000 -11.26882 3 1 s 1.00011
|
|
3.3 2.00000 -11.25388 1 1 s 0.99957
|
|
4.3 2.00000 -1.11018 3 2 s 0.67499 5 2 s 0.57472 7 3 s -0.40422 9 3 s 0.29439
|
|
5.3 2.00000 -0.89539 1 2 s -0.58951 1 1 py -0.28377 3 1 pz 0.46188 5 2 s 0.43989
|
|
9 1 s -0.34767
|
|
6.3 2.00000 -0.66111 1 2 s -0.34564 1 5 s -0.26736 3 2 s 0.32735 3 4 s 0.29507
|
|
3 1 py 0.47690 5 2 s -0.31797 7 1 s 0.66479 9 1 s -0.47288
|
|
7.3 2.00000 -0.59495 1 4 s -0.28181 1 5 s -0.30255 1 1 pz 0.56990 3 5 s 0.28521
|
|
3 1 py -0.49205 3 1 pz -0.26540 7 1 s -0.39651 9 1 s -0.56515
|
|
9 3 s 0.42612
|
|
8.3 2.00000 -0.40277 1 5 s 0.33672 1 1 pz 0.26332 3 5 s -0.32939 3 1 pz -0.44046
|
|
5 2 s 0.41650 5 5 s 0.53702 5 1 pz 0.77627 9 3 s -0.26833
|
|
1.4 1.76598 -0.35800 1 1 px 0.31405 3 1 px 0.68261 5 1 px 0.43744
|
|
2.4 0.41355 0.04562 1 1 px -0.69546 5 1 px 0.64784
|
|
3.4 0.06677 0.36339 1 1 px 0.77172 1 3 px 0.25753 3 1 px -0.80083 5 1 px 0.71481
|
|
4.4 0.00594 0.87433 1 1 px -0.40623 3 1 px 0.70107 3 3 px -0.57218 3 2 d1+ -0.47857
|
|
5 1 px 1.02316 5 3 px -0.75212 5 4 px -0.34090
|
|
|
|
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
|
|
=============================
|
|
|
|
22000 2000 0.93438844
|
|
20000 2200 -0.14975579
|
|
22200 0000 -0.13705883
|
|
2ba00 ab00 0.08954123
|
|
2ab00 ba00 0.08954123
|
|
2ba00 ba00 -0.07720504
|
|
2ab00 ab00 -0.07720504
|
|
b2a00 a0b0 -0.06240820
|
|
a2b00 b0a0 -0.06240820
|
|
ab000 2ba0 0.06211890
|
|
ba000 2ab0 0.06211890
|
|
22000 0200 -0.05850226
|
|
|
|
Energy: -262.82972933
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a000 2a00 0.76986666
|
|
22a00 a000 -0.50719350
|
|
a2000 20a0 -0.18608835
|
|
2a200 0a00 -0.12467040
|
|
20a00 a200 0.10774486
|
|
a2000 2a00 -0.08761785
|
|
baa00 aab0 -0.07353942
|
|
aab00 baa0 -0.07207516
|
|
2a000 baa0 0.07119396
|
|
aab00 2a00 -0.06874686
|
|
2b000 aaa0 -0.06651111
|
|
a0000 22a0 0.06397906
|
|
2a000 200a 0.05765644
|
|
a2200 00a0 0.05501158
|
|
aaa00 2b00 0.05457929
|
|
aba00 aba0 -0.05424500
|
|
a2000 a200 0.05010628
|
|
|
|
Energy: -262.68206709
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 62.92 13.20 49.58 0.02
|
|
REAL TIME * 72.39 SEC
|
|
DISK USED * 9.72 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: 790 conf 1280 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 72618 conf 631986 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.90 sec, npass= 1 Memory used: 8.40 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.82972933
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457468
|
|
Number of singly external configurations: 72561382
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79446292
|
|
Total number of uncontracted configurations:10042828296
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50767446
|
|
Zeroth-order valence energy: -21.46253060
|
|
Zeroth-order total energy: -134.69991197
|
|
First-order energy: -128.12981736
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07597689 -0.02279307 -262.85252240 -0.02279307 -0.86004168 0.76D-01 0.16D+00 174.91
|
|
2 1 1 1.23333128 -0.93333864 -263.76306797 -0.91054557 0.00230879 0.18D-03 0.41D-03 381.49
|
|
3 1 1 1.23306234 -0.93511557 -263.76484490 -0.00177693 -0.00140041 0.11D-04 0.27D-05 587.97
|
|
4 1 1 1.23320079 -0.93519500 -263.76492434 -0.00007944 0.00005360 0.11D-06 0.32D-06 794.04
|
|
5 1 1 1.23321701 -0.93520105 -263.76493038 -0.00000604 -0.00003063 0.15D-07 0.40D-08 1000.29
|
|
6 1 1 1.23322011 -0.93520203 -263.76493136 -0.00000099 0.00000143 0.23D-09 0.54D-09 1205.95
|
|
7 1 1 1.23322087 -0.93520225 -263.76493158 -0.00000022 -0.00000096 0.30D-10 0.12D-10 1421.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23322087 -0.86523599 -263.69496532
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01052722 0.00418118
|
|
Space S -0.20147697 0.07465219
|
|
Space P -0.65323180 0.15438750
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.8%
|
|
S 8.8% 5.4%
|
|
P 0.0% 73.1% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1421.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00418118 gnorms= 0.07465219 gnormp= 0.15438750 gnorm= 1.23322087
|
|
ecorri= -0.01052722 ecorrs= -0.20147697 ecorrp= -0.65323180 ecorr= -0.93520225
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000222222000 0.9343885
|
|
22222222/\0022222/\00 -0.1667464
|
|
222222220000222222200 -0.1497555
|
|
222222222200222220000 -0.1370588
|
|
2222222/\000222222/\0 -0.1051884
|
|
2222222/2\0022222/0\0 0.0793780
|
|
2222222/2/0022222\0\0 0.0787014
|
|
222222222000222220200 -0.0585024
|
|
|
|
|
|
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 0.00418118 -0.01052722 0.91244530
|
|
Singles 0.07465219 -0.20147697 -0.43553832
|
|
Pairs 0.15438750 -0.65323183 -1.41210923
|
|
Total 1.23322087 -0.86523601 -0.93520225
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.82972933
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.09258955
|
|
One electron energy -767.24155497
|
|
Two electron energy 295.20633030
|
|
Virial quotient -1.00255553
|
|
Correlation energy -0.93520225
|
|
!RSPT2 STATE 1.1 Energy -263.764931584236
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68619542
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.28560055
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.604507837476
|
|
|
|
Correlation energy -0.95547313
|
|
!RSPT3 STATE 1.1 Energy -263.785202459846
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 9078.08 9015.15 13.20 49.58 0.02
|
|
REAL TIME * 9111.80 SEC
|
|
DISK USED * 9.72 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 764 conf 1716 CSFs
|
|
N elec internal: 253176 conf 1734954 CSFs
|
|
N-1 el internal: 196590 conf 2227446 CSFs
|
|
N-2 el internal: 70590 conf 1235310 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.68206709
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2227446
|
|
|
|
Number of internal configurations: 808752
|
|
Number of singly external configurations: 134987214
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 142223408
|
|
Total number of uncontracted configurations:19633617626
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50767446
|
|
Zeroth-order valence energy: -20.83066838
|
|
Zeroth-order total energy: -134.06804976
|
|
First-order energy: -128.61401733
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 28.09 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5931944 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 1.07671554 -0.02301466 -262.70508175 -0.02301466 -0.85614783 0.77D-01 0.16D+00 349.46
|
|
2 1 1 1.23691086 -0.92955130 -263.61161839 -0.90653664 0.00224524 0.22D-03 0.48D-03 676.08
|
|
3 1 1 1.23660512 -0.93151681 -263.61358389 -0.00196550 -0.00155458 0.16D-04 0.38D-05 1000.12
|
|
4 1 1 1.23677157 -0.93161550 -263.61368259 -0.00009870 0.00006941 0.17D-06 0.56D-06 1318.96
|
|
5 1 1 1.23679022 -0.93162286 -263.61368995 -0.00000736 -0.00004073 0.32D-07 0.72D-08 1641.89
|
|
6 1 1 1.23679409 -0.93162411 -263.61369120 -0.00000125 0.00000222 0.49D-09 0.15D-08 1958.52
|
|
7 1 1 1.23679508 -0.93162441 -263.61369149 -0.00000029 -0.00000151 0.12D-09 0.30D-10 2266.62
|
|
8 1 1 1.23679523 -0.93162445 -263.61369154 -0.00000005 0.00000009 0.27D-11 0.74D-11 2561.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23679523 -0.86058588 -263.54265297
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01007351 0.00406241
|
|
Space S -0.19176735 0.07545738
|
|
Space P -0.65874502 0.15727544
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.7%
|
|
S 9.6% 11.4%
|
|
P 0.0% 65.0% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 2561.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00406241 gnorms= 0.07545738 gnormp= 0.15727544 gnorm= 1.23679523
|
|
ecorri= -0.01007351 ecorrs= -0.19176735 ecorrp= -0.65874502 ecorr= -0.93162445
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/000222222/00 0.7698675
|
|
222222222/0022222/000 -0.5071922
|
|
2222222/20002222220/0 -0.1860883
|
|
22222222/200222220/00 -0.1246702
|
|
222222220/0022222/200 0.1077445
|
|
22222222/00022222\//0 0.0973725
|
|
2222222/2000222222/00 -0.0876181
|
|
2222222/\/0022222//\0 0.0802447
|
|
2222222/00002222222/0 0.0639789
|
|
2222222///00222222\00 0.0630229
|
|
2222222//\00222222/00 -0.0619158
|
|
2222222//\0022222\//0 -0.0605051
|
|
22222222/00022222200/ 0.0576566
|
|
2222222///0022222\/\0 0.0566422
|
|
2222222/22002222200/0 0.0550113
|
|
2222222/200022222/200 0.0501061
|
|
|
|
|
|
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 0.00406241 -0.01007351 0.90981427
|
|
Singles 0.07545738 -0.19176733 -0.41519423
|
|
Pairs 0.15727544 -0.65874495 -1.42624449
|
|
Total 1.23679523 -0.86058579 -0.93162445
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.68206709
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.53725448
|
|
One electron energy -767.12921976
|
|
Two electron energy 295.24523514
|
|
Virial quotient -1.00029004
|
|
Correlation energy -0.93162445
|
|
!RSPT2 STATE 1.3 Energy -263.613691541330
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.55394879
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.94948518
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.447422454989
|
|
|
|
Correlation energy -0.94658786
|
|
!RSPT3 STATE 1.3 Energy -263.628654949867
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 23356.21 14278.14 9015.15 13.20 49.58 0.02
|
|
REAL TIME * 23434.91 SEC
|
|
DISK USED * 9.72 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: 790 conf 1280 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 72618 conf 631986 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
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 -262.82972933
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457468
|
|
Number of singly external configurations: 72561382
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79446292
|
|
Total number of uncontracted configurations:10042828296
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50767446
|
|
Zeroth-order valence energy: -14.08783110
|
|
Zeroth-order total energy: -127.32521247
|
|
First-order energy: -135.50451686
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07210759 -0.02163228 -262.85136161 -0.02163228 -0.85489281 0.72D-01 0.15D+00 175.54
|
|
2 1 1 1.22862360 -0.92673972 -263.75646905 -0.90510744 0.00227970 0.17D-03 0.39D-03 394.03
|
|
3 1 1 1.22832682 -0.92844158 -263.75817091 -0.00170185 -0.00134702 0.10D-04 0.26D-05 621.00
|
|
4 1 1 1.22846099 -0.92851749 -263.75824682 -0.00007591 0.00005175 0.97D-07 0.28D-06 845.69
|
|
5 1 1 1.22847482 -0.92852271 -263.75825204 -0.00000522 -0.00002870 0.12D-07 0.35D-08 1065.64
|
|
6 1 1 1.22847773 -0.92852363 -263.75825296 -0.00000092 0.00000135 0.18D-09 0.43D-09 1295.78
|
|
7 1 1 1.22847837 -0.92852381 -263.75825315 -0.00000018 -0.00000087 0.22D-10 0.89D-11 1530.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22847837 -0.85998030 -263.68970963
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01032125 0.00396954
|
|
Space S -0.19748205 0.07083546
|
|
Space P -0.65217700 0.15367336
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.6%
|
|
S 8.4% 5.2%
|
|
P 0.0% 74.5% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1530.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00396954 gnorms= 0.07083546 gnormp= 0.15367336 gnorm= 1.22847837
|
|
ecorri= -0.01032125 ecorrs= -0.19748205 ecorrp= -0.65217700 ecorr= -0.92852381
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000222222000 0.9343885
|
|
22222222/\0022222/\00 -0.1667464
|
|
222222220000222222200 -0.1497555
|
|
222222222200222220000 -0.1370588
|
|
2222222/\000222222/\0 -0.1051884
|
|
2222222/2\0022222/0\0 0.0793780
|
|
2222222/2/0022222\0\0 0.0787014
|
|
222222222000222220200 -0.0585024
|
|
|
|
|
|
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 0.00396954 -0.01032125 0.90623605
|
|
Singles 0.07083546 -0.19748205 -0.42644415
|
|
Pairs 0.15367336 -0.65217702 -1.40831571
|
|
Total 1.22847837 -0.85998032 -0.92852381
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.82972933
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.08751219
|
|
One electron energy -767.24780435
|
|
Two electron energy 295.21925812
|
|
Virial quotient -1.00254950
|
|
Correlation energy -0.92852381
|
|
!RSPT2 STATE 1.1 Energy -263.758253145344
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68844247
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.29131161
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.607618303362
|
|
|
|
Correlation energy -0.95561987
|
|
!RSPT3 STATE 1.1 Energy -263.785349202637
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 33215.55 9859.34 14278.14 9015.15 13.20 49.58 0.02
|
|
REAL TIME * 33328.11 SEC
|
|
DISK USED * 9.72 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 764 conf 1716 CSFs
|
|
N elec internal: 253176 conf 1734954 CSFs
|
|
N-1 el internal: 196590 conf 2227446 CSFs
|
|
N-2 el internal: 70590 conf 1235310 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.68206709
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2227446
|
|
|
|
Number of internal configurations: 808752
|
|
Number of singly external configurations: 134987214
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 142223408
|
|
Total number of uncontracted configurations:19633617626
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50767446
|
|
Zeroth-order valence energy: -13.75720543
|
|
Zeroth-order total energy: -126.99458681
|
|
First-order energy: -135.68748028
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 34.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5931944 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 1.06623218 -0.01986965 -262.70193674 -0.01986965 -0.84252472 0.66D-01 0.16D+00 370.50
|
|
2 1 1 1.22378749 -0.91199372 -263.59406081 -0.89212406 0.00218505 0.19D-03 0.41D-03 696.40
|
|
3 1 1 1.22339835 -0.91374242 -263.59580951 -0.00174870 -0.00139698 0.12D-04 0.30D-05 1032.80
|
|
4 1 1 1.22354809 -0.91382797 -263.59589506 -0.00008555 0.00006051 0.12D-06 0.37D-06 1348.92
|
|
5 1 1 1.22356039 -0.91383296 -263.59590005 -0.00000499 -0.00003334 0.17D-07 0.43D-08 1660.21
|
|
6 1 1 1.22356369 -0.91383401 -263.59590110 -0.00000105 0.00000172 0.24D-09 0.67D-09 1976.12
|
|
7 1 1 1.22356428 -0.91383418 -263.59590127 -0.00000017 -0.00000109 0.39D-10 0.11D-10 2283.50
|
|
8 1 1 1.22356440 -0.91383422 -263.59590131 -0.00000004 0.00000006 0.79D-12 0.18D-11 2599.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.22356440 -0.84676490 -263.52883199
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00962921 0.00363295
|
|
Space S -0.18205861 0.06506118
|
|
Space P -0.65507708 0.15487027
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.1%
|
|
S 9.4% 11.0%
|
|
P 0.0% 64.8% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 2599.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00363295 gnorms= 0.06506118 gnormp= 0.15487027 gnorm= 1.22356440
|
|
ecorri= -0.00962921 ecorrs= -0.18205861 ecorrp= -0.65507708 ecorr= -0.91383422
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/000222222/00 0.7698675
|
|
222222222/0022222/000 -0.5071922
|
|
2222222/20002222220/0 -0.1860883
|
|
22222222/200222220/00 -0.1246702
|
|
222222220/0022222/200 0.1077445
|
|
22222222/00022222\//0 0.0973725
|
|
2222222/2000222222/00 -0.0876181
|
|
2222222/\/0022222//\0 0.0802447
|
|
2222222/00002222222/0 0.0639789
|
|
2222222///00222222\00 0.0630229
|
|
2222222//\00222222/00 -0.0619158
|
|
2222222//\0022222\//0 -0.0605051
|
|
22222222/00022222200/ 0.0576566
|
|
2222222///0022222\/\0 0.0566422
|
|
2222222/22002222200/0 0.0550113
|
|
2222222/200022222/200 0.0501061
|
|
|
|
|
|
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 0.00363295 -0.00962921 0.89305035
|
|
Singles 0.06506118 -0.18205860 -0.39295768
|
|
Pairs 0.15487027 -0.65507703 -1.41392689
|
|
Total 1.22356440 -0.84676484 -0.91383422
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.68206709
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.53899121
|
|
One electron energy -767.16119105
|
|
Two electron energy 295.29499666
|
|
Virial quotient -1.00021595
|
|
Correlation energy -0.91383422
|
|
!RSPT2 STATE 1.3 Energy -263.595901307816
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.55959726
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.96384120
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.453919189971
|
|
|
|
Correlation energy -0.94441075
|
|
!RSPT3 STATE 1.3 Energy -263.626477835525
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 48221.04 15005.49 9859.34 14278.14 9015.15 13.20 49.58 0.02
|
|
REAL TIME * 48397.68 SEC
|
|
DISK USED * 9.72 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.626477835525
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62647784 -263.78534920 -263.62865495 -263.78520246 -262.68206709
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|