1168 lines
49 KiB
Plaintext
1168 lines
49 KiB
Plaintext
|
|
||
|
|
Working directory : /state/partition2/1192256/molpro.3P58LLE71l/
|
||
|
|
Global scratch directory : /state/partition2/1192256/molpro.3P58LLE71l/
|
||
|
|
Wavefunction directory : /home/boggio/wfu/
|
||
|
|
Main file repository : /state/partition2/1192256/molpro.3P58LLE71l/
|
||
|
|
|
||
|
|
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
|
||
|
|
***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 3B1 calculation
|
||
|
|
memory,2000,m
|
||
|
|
file,2,cyclopropene_cas8_avtz_3b1.wfu
|
||
|
|
GEOMTYP=xyz
|
||
|
|
BOHR
|
||
|
|
GEOMETRY={
|
||
|
|
7
|
||
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
||
|
|
C 0.00000000 0.00000000 -1.66820880
|
||
|
|
C 0.00000000 1.22523906 0.90681419
|
||
|
|
C 0.00000000 -1.22523906 0.90681419
|
||
|
|
H 1.72255446 0.00000000 -2.77881149
|
||
|
|
H -1.72255446 0.00000000 -2.77881149
|
||
|
|
H 0.00000000 2.97844519 1.92076771
|
||
|
|
H 0.00000000 -2.97844519 1.92076771}
|
||
|
|
|
||
|
|
BASIS=AVTZ
|
||
|
|
|
||
|
|
INT
|
||
|
|
|
||
|
|
{MULTI
|
||
|
|
occ,7,2,5,1
|
||
|
|
closed,4,1,2,0
|
||
|
|
wf,22,1,0
|
||
|
|
wf,22,2,2
|
||
|
|
canonical
|
||
|
|
print,orbitals,civector}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,22,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,22,2,2}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,22,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,22,2,2}
|
||
|
|
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
|
||
|
|
Default parameters read. Elapsed time= 0.11 sec
|
||
|
|
|
||
|
|
Checking input...
|
||
|
|
Passed
|
||
|
|
1
|
||
|
|
|
||
|
|
|
||
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
||
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
||
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
LABEL * cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 3B1 calculation
|
||
|
|
64 bit serial version DATE: 08-Dec-21 TIME: 12:11:02
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
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 cyclopropene_cas8_avtz_3b1.wfu assigned. Implementation=df Size= 25.01 MB
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RESTART
|
||
|
|
|
||
|
|
|
||
|
|
Reading variables from file 2
|
||
|
|
|
||
|
|
_FNUC = 0.00000000
|
||
|
|
_BASIS = AVTZ
|
||
|
|
_ZUNIT = BOHR
|
||
|
|
_NELEC = 22.00000000
|
||
|
|
_PROGRAM = MULTI
|
||
|
|
_DMX(2) = 0.00000000
|
||
|
|
_DMY(2) = 0.00000000
|
||
|
|
_DMZ(1:2) = 0.23958375 -0.70106660
|
||
|
|
_DMX_SCF = 0.00000000
|
||
|
|
_DMY_SCF = 0.00000000
|
||
|
|
_DMZ_SCF = 0.20421601
|
||
|
|
_HOMO = 2.20000000
|
||
|
|
_EHOMO = -0.30521644
|
||
|
|
_LUMO = 1.40000000
|
||
|
|
_ELUMO = 0.32331136
|
||
|
|
_ENERGY(1:2) = -115.95890944 -115.69878397
|
||
|
|
_ENERGY_METHOD = MULTI
|
||
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
||
|
|
_ENERGY_AVRG = -115.82884670
|
||
|
|
_ENUC = 63.86106431
|
||
|
|
_IPROC_MPP = 0.00000000
|
||
|
|
_IPROC_MPPX = 0.00000000
|
||
|
|
_ORBITAL = 2142.20000000
|
||
|
|
_STATUS = 1.00000000
|
||
|
|
_DATE = 06-Oct-21
|
||
|
|
_LASTORB = MCSCF
|
||
|
|
_PGROUP = C2v
|
||
|
|
_TIME = 16:29:08
|
||
|
|
_DMX_CC(1:2) = -0.00000000 -0.00000000
|
||
|
|
_DMY_CC(1:2) = -0.00000000 -0.00000000
|
||
|
|
_DMZ_CC(1:2) = 3.55751350 3.55751350
|
||
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMZ_NUC(1:2) = -0.84357008 -0.84357008
|
||
|
|
_SYM_CATION = 2.00000000
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RESTART
|
||
|
|
CPU TIMES * 0.14 0.02
|
||
|
|
REAL TIME * 0.22 SEC
|
||
|
|
DISK USED * 36.49 MB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
SETTING GEOMTYP = XYZ
|
||
|
|
ZUNIT=BOHR
|
||
|
|
|
||
|
|
SETTING BASIS = AVTZ
|
||
|
|
|
||
|
|
|
||
|
|
Using spherical harmonics
|
||
|
|
|
||
|
|
Library entry C S aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C P aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C D aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry C F aug-cc-pVTZ selected for orbital group 1
|
||
|
|
Library entry H S aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry H P aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry H D aug-cc-pVTZ selected for orbital group 2
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
Point group C2v
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
ATOMIC COORDINATES
|
||
|
|
|
||
|
|
NR ATOM CHARGE X Y Z
|
||
|
|
|
||
|
|
1 C 6.00 0.000000000 0.000000000 -1.668208800
|
||
|
|
2 C 6.00 0.000000000 1.225239060 0.906814190
|
||
|
|
3 C 6.00 0.000000000 -1.225239060 0.906814190
|
||
|
|
4 H 1.00 1.722554460 0.000000000 -2.778811490
|
||
|
|
5 H 1.00 -1.722554460 0.000000000 -2.778811490
|
||
|
|
6 H 1.00 0.000000000 2.978445190 1.920767710
|
||
|
|
7 H 1.00 0.000000000 -2.978445190 1.920767710
|
||
|
|
|
||
|
|
Bond lengths in Bohr (Angstrom)
|
||
|
|
|
||
|
|
1-2 2.851658141 1-3 2.851658141 1-4 2.049544389 1-5 2.049544389 2-3 2.450478120
|
||
|
|
( 1.509032502) ( 1.509032502) ( 1.084572183) ( 1.084572183) ( 1.296737177)
|
||
|
|
|
||
|
|
2-6 2.025298367 3-7 2.025298367
|
||
|
|
( 1.071741741) ( 1.071741741)
|
||
|
|
|
||
|
|
Bond angles
|
||
|
|
|
||
|
|
1-2-3 64.55411256 1-2-6 145.48850474 1-3-2 64.55411256 1-3-7 145.48850474
|
||
|
|
|
||
|
|
2-1-3 50.89177488 2-1-4 119.29531035 2-1-5 119.29531035 2-3-7 149.95738270
|
||
|
|
|
||
|
|
3-1-4 119.29531035 3-1-5 119.29531035 3-2-6 149.95738270 4-1-5 114.37687323
|
||
|
|
|
||
|
|
NUCLEAR CHARGE: 22
|
||
|
|
NUMBER OF PRIMITIVE AOS: 309
|
||
|
|
NUMBER OF SYMMETRY AOS: 274
|
||
|
|
NUMBER OF CONTRACTIONS: 230 ( 81A1 + 50B1 + 64B2 + 35A2 )
|
||
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
||
|
|
NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 )
|
||
|
|
NUMBER OF VALENCE ORBITALS: 16 ( 7A1 + 3B1 + 5B2 + 1A2 )
|
||
|
|
|
||
|
|
|
||
|
|
NUCLEAR REPULSION ENERGY 63.86106431
|
||
|
|
|
||
|
|
Eigenvalues of metric
|
||
|
|
|
||
|
|
1 0.275E-04 0.477E-04 0.641E-04 0.137E-03 0.602E-03 0.883E-03 0.949E-03 0.103E-02
|
||
|
|
2 0.922E-04 0.542E-03 0.715E-03 0.269E-02 0.352E-02 0.445E-02 0.610E-02 0.686E-02
|
||
|
|
3 0.134E-04 0.158E-04 0.911E-04 0.241E-03 0.428E-03 0.919E-03 0.114E-02 0.141E-02
|
||
|
|
4 0.530E-03 0.190E-02 0.413E-02 0.537E-02 0.838E-02 0.106E-01 0.119E-01 0.269E-01
|
||
|
|
|
||
|
|
|
||
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
||
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
||
|
|
|
||
|
|
592.445 MB (compressed) written to integral file ( 64.4%)
|
||
|
|
|
||
|
|
|
||
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 89908141. BUFFER LENGTH: 32768
|
||
|
|
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995515 RECORD LENGTH: 524288
|
||
|
|
|
||
|
|
Memory used in sort: 16.55 MW
|
||
|
|
|
||
|
|
SORT1 READ 115011345. AND WROTE 88425028. INTEGRALS IN 255 RECORDS. CPU TIME: 1.82 SEC, REAL TIME: 2.62 SEC
|
||
|
|
SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.56 SEC, REAL TIME: 2.15 SEC
|
||
|
|
|
||
|
|
FILE SIZES: FILE 1: 623.7 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1693.3 MBYTE
|
||
|
|
|
||
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 19 490.16 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL INT RESTART
|
||
|
|
CPU TIMES * 8.15 8.01 0.02
|
||
|
|
REAL TIME * 11.37 SEC
|
||
|
|
DISK USED * 1.60 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: 7 ( 4 1 2 0 )
|
||
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
||
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
||
|
|
|
||
|
|
State symmetry 1
|
||
|
|
|
||
|
|
Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 480 (1268 determinants, 4900 intermediate states)
|
||
|
|
|
||
|
|
State symmetry 2
|
||
|
|
|
||
|
|
Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 588 (780 determinants, 3136 intermediate states)
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
|
||
|
|
|
||
|
|
Wavefunction dump at record 2142.2
|
||
|
|
|
||
|
|
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: 962 ( 19 closed/active, 462 closed/virtual, 0 active/active, 481 active/virtual )
|
||
|
|
Total number of variables: 3010
|
||
|
|
|
||
|
|
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 13 36 0 -115.82884670 -115.82884670 -0.00000000 0.00003213 0.00000000 0.00000001 0.20E-07 1.28
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.57E-08)
|
||
|
|
Final energy: -115.82884670
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 1 1 s 1.00036
|
||
|
|
2.1 2.00000 0.00000 2 1 s 0.99992
|
||
|
|
3.1 2.00000 0.00000 1 2 s 0.66159 1 1 pz -0.30475 4 1 s 0.65813 4 3 s -0.31073
|
||
|
|
6 1 s 0.26538
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.26705 2 2 s -0.56029 2 1 py -0.37981 4 1 s 0.29178
|
||
|
|
6 1 s -0.70308 6 3 s 0.32094
|
||
|
|
5.1 1.00000 0.00000 1 1 pz -0.26730 2 2 s -0.65047 2 4 s 0.33185 2 1 py 0.74450
|
||
|
|
6.1 1.00000 0.00000 1 2 s -0.33019 1 1 pz -0.49189 2 1 pz 0.69392 2 1 py -0.36841
|
||
|
|
7.1 1.00000 0.00000 1 2 s -0.89066 1 4 s -0.54800 1 5 s -0.33405 1 1 pz -1.10855
|
||
|
|
1 3 pz -0.46685 2 2 s 0.62430 2 4 s 0.95205 2 5 s 0.29079
|
||
|
|
2 1 pz -1.01791 4 3 s -0.54220
|
||
|
|
1.2 2.00000 0.00000 1 1 px 0.68387 4 1 s 0.86726 4 3 s -0.38080
|
||
|
|
2.2 1.00000 0.00000 2 1 px 0.85801
|
||
|
|
1.3 2.00000 0.00000 2 1 s 1.00060
|
||
|
|
2.3 2.00000 0.00000 2 2 s 0.66671 2 4 s 0.33015 2 1 py 0.38608 6 1 s 0.73268
|
||
|
|
6 3 s -0.31536
|
||
|
|
3.3 1.00000 0.00000 1 1 py 0.70063 2 1 pz -0.54687 6 1 s -0.34815
|
||
|
|
4.3 1.00000 0.00000 1 1 py 0.93445 2 5 s -0.45790 2 1 py -0.56641 2 1 pz 1.21907
|
||
|
|
5.3 1.00000 0.00000 1 1 py -0.51257 2 2 s 1.47463 2 1 py -1.42936 2 2 py -0.39684
|
||
|
|
2 2 d1- -0.27055 6 1 s -0.35513 6 2 s 0.51634 6 3 s 0.33393
|
||
|
|
1.4 1.00000 0.00000 2 1 px 0.97818
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 2 200 0 0.96270814
|
||
|
|
220 0 200 2 -0.15738940
|
||
|
|
220 2 020 0 -0.07212384
|
||
|
|
|
||
|
|
Energy: -115.95890944
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 2 a00 a 0.97628737
|
||
|
|
2a0 a 200 2 0.08866489
|
||
|
|
220 2 0a0 a 0.07744674
|
||
|
|
2b0 a aa0 2 0.05574995
|
||
|
|
202 2 a00 a -0.05396990
|
||
|
|
|
||
|
|
Energy: -115.69878397
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -115.958909435468
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 115.99178579
|
||
|
|
One electron energy -281.70318633
|
||
|
|
Two electron energy 101.88321259
|
||
|
|
Virial ratio 1.99971656
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.23958376
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.60896117
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -115.698783965668
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 116.04608847
|
||
|
|
One electron energy -280.86297291
|
||
|
|
Two electron energy 101.30312464
|
||
|
|
Virial ratio 1.99700718
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.70106660
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.78193356
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.239583756714 au = 0.608961168663 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.701066602322 au = -1.781933563926 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -11.27267 1 1 s 1.00036
|
||
|
|
2.1 2.00000 -11.20625 2 1 s 0.99992
|
||
|
|
3.1 2.00000 -0.87368 1 2 s 0.66159 1 1 pz -0.30475 4 1 s 0.65813 4 3 s -0.31073
|
||
|
|
6 1 s 0.26538
|
||
|
|
4.1 2.00000 -0.75764 1 2 s 0.26705 2 2 s -0.56029 2 1 py -0.37981 4 1 s 0.29178
|
||
|
|
6 1 s -0.70308 6 3 s 0.32094
|
||
|
|
5.1 1.98393 -0.98434 1 1 pz -0.39458 2 2 s -0.60755 2 4 s 0.34011 2 1 py 0.61211
|
||
|
|
6.1 1.96774 -0.51675 1 2 s -0.27623 1 1 pz -0.39937 2 1 pz 0.64919 2 1 py -0.56159
|
||
|
|
7.1 0.02056 0.67366 1 2 s -0.89013 1 4 s -0.54803 1 5 s -0.33406 1 1 pz -1.10774
|
||
|
|
1 3 pz -0.46682 2 2 s 0.62432 2 4 s 0.95188 2 5 s 0.29076
|
||
|
|
2 1 pz -1.01898 4 3 s -0.54205
|
||
|
|
1.2 2.00000 -0.59377 1 1 px 0.68387 4 1 s 0.86726 4 3 s -0.38080
|
||
|
|
2.2 1.95615 -0.38147 2 1 px 0.85801
|
||
|
|
1.3 2.00000 -11.20464 2 1 s 1.00060
|
||
|
|
2.3 2.00000 -0.74585 2 2 s 0.66671 2 4 s 0.33015 2 1 py 0.38608 6 1 s 0.73268
|
||
|
|
6 3 s -0.31536
|
||
|
|
3.3 1.48353 -0.34241 1 1 py 0.70178 2 1 pz -0.54528 6 1 s -0.34813
|
||
|
|
4.3 0.02995 0.50596 1 1 py 1.02036 2 2 s -0.31571 2 5 s -0.44306 2 1 py -0.25366
|
||
|
|
2 1 pz 1.18524
|
||
|
|
5.3 0.01655 0.93914 1 1 py -0.30526 2 2 s 1.44043 2 1 py -1.51639 2 1 pz 0.29033
|
||
|
|
2 2 py -0.40643 2 2 d1- -0.29028 6 1 s -0.33644 6 2 s 0.50893
|
||
|
|
6 3 s 0.35606 6 2 py -0.25177
|
||
|
|
1.4 0.54158 0.09554 2 1 px 0.97818
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 2 200 0 0.96249560
|
||
|
|
220 0 200 2 -0.15735788
|
||
|
|
220 2 020 0 -0.08137270
|
||
|
|
|
||
|
|
Energy: -115.95890944
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 2 a00 a 0.97649264
|
||
|
|
2a0 a 200 2 0.08294739
|
||
|
|
220 2 0a0 a 0.07918286
|
||
|
|
|
||
|
|
Energy: -115.69878397
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 509.13 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 10.18 2.03 8.01 0.02
|
||
|
|
REAL TIME * 13.76 SEC
|
||
|
|
DISK USED * 1.60 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: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 132
|
||
|
|
|
||
|
|
Reference space: 311 conf 480 CSFs
|
||
|
|
N elec internal: 13011 conf 32004 CSFs
|
||
|
|
N-1 el internal: 14764 conf 60528 CSFs
|
||
|
|
N-2 el internal: 7622 conf 46336 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 8
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
||
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
||
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 0.69 sec, npass= 1 Memory used: 1.23 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 1
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -115.95890944
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 60528
|
||
|
|
|
||
|
|
Number of internal configurations: 8172
|
||
|
|
Number of singly external configurations: 3269786
|
||
|
|
Number of doubly external configurations: 845465
|
||
|
|
Total number of contracted configurations: 4123423
|
||
|
|
Total number of uncontracted configurations: 272976812
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 63.86106431
|
||
|
|
Core energy: -126.85595764
|
||
|
|
Zeroth-order valence energy: -10.22662406
|
||
|
|
Zeroth-order total energy: -73.22151740
|
||
|
|
First-order energy: -42.73739204
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.19 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03292408 -0.00987723 -115.96878666 -0.00987723 -0.36324348 0.33D-01 0.67D-01 2.17
|
||
|
|
2 1 1 1.10185476 -0.39798799 -116.35689743 -0.38811077 -0.00074427 0.48D-03 0.32D-03 4.53
|
||
|
|
3 1 1 1.10258692 -0.40055027 -116.35945970 -0.00256228 -0.00155777 0.17D-04 0.52D-05 6.89
|
||
|
|
4 1 1 1.10295672 -0.40072169 -116.35963112 -0.00017142 0.00001905 0.56D-06 0.26D-06 9.25
|
||
|
|
5 1 1 1.10301566 -0.40074152 -116.35965096 -0.00001983 -0.00004200 0.27D-07 0.85D-08 11.62
|
||
|
|
6 1 1 1.10302471 -0.40074440 -116.35965383 -0.00000288 0.00000097 0.12D-08 0.48D-09 13.98
|
||
|
|
7 1 1 1.10302705 -0.40074503 -116.35965446 -0.00000063 -0.00000150 0.66D-10 0.21D-10 16.33
|
||
|
|
8 1 1 1.10302737 -0.40074509 -116.35965453 -0.00000006 0.00000005 0.34D-11 0.13D-11 18.69
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.10302737 -0.36983688 -116.32874632
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00584696 0.00253126
|
||
|
|
Space S -0.09780817 0.03352746
|
||
|
|
Space P -0.26618175 0.06696865
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.4%
|
||
|
|
S 14.2% 11.1%
|
||
|
|
P 0.2% 60.1% 0.9%
|
||
|
|
|
||
|
|
Initialization: 6.8%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 18.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00253126 gnorms= 0.03352746 gnormp= 0.06696865 gnorm= 1.10302737
|
||
|
|
ecorri= -0.00584696 ecorrs= -0.09780817 ecorrp= -0.26618175 ecorr= -0.40074509
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222202222000 0.9624956
|
||
|
|
222202022002 -0.1573580
|
||
|
|
222202220200 -0.0813725
|
||
|
|
22220222/\00 -0.0596075
|
||
|
|
222/02\22/0\ 0.0521021
|
||
|
|
222/\222/\00 -0.0517184
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00253126 -0.00584695 0.38807377
|
||
|
|
Singles 0.03352746 -0.09780811 -0.21196443
|
||
|
|
Pairs 0.06696865 -0.26618171 -0.57685443
|
||
|
|
Total 1.10302737 -0.36983677 -0.40074509
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -115.95890944
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 116.18539049
|
||
|
|
One electron energy -281.37183634
|
||
|
|
Two electron energy 101.15111750
|
||
|
|
Virial quotient -1.00149988
|
||
|
|
Correlation energy -0.40074509
|
||
|
|
!RSPT2 STATE 1.1 Energy -116.359654528159
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.17630722
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.44812824
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -116.340308646303
|
||
|
|
|
||
|
|
Correlation energy -0.42069379
|
||
|
|
!RSPT3 STATE 1.1 Energy -116.379603221806
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 509.13 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 63.14 52.95 2.03 8.01 0.02
|
||
|
|
REAL TIME * 68.87 SEC
|
||
|
|
DISK USED * 1.60 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 297
|
||
|
|
|
||
|
|
Reference space: 252 conf 588 CSFs
|
||
|
|
N elec internal: 12531 conf 50538 CSFs
|
||
|
|
N-1 el internal: 13816 conf 106520 CSFs
|
||
|
|
N-2 el internal: 6635 conf 85353 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
||
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
||
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -115.69878397
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 106520
|
||
|
|
|
||
|
|
Number of internal configurations: 12653
|
||
|
|
Number of singly external configurations: 5741572
|
||
|
|
Number of doubly external configurations: 845465
|
||
|
|
Total number of contracted configurations: 6599690
|
||
|
|
Total number of uncontracted configurations: 501794892
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 63.86106431
|
||
|
|
Core energy: -126.85595764
|
||
|
|
Zeroth-order valence energy: -10.06284755
|
||
|
|
Zeroth-order total energy: -73.05774089
|
||
|
|
First-order energy: -42.64104308
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 4541436 words, CPU-Time: 0.25 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1834179 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 1.04405349 -0.01321605 -115.71200001 -0.01321605 -0.38048332 0.44D-01 0.70D-01 1.62
|
||
|
|
2 1 1 1.11699203 -0.42495503 -116.12373899 -0.41173898 -0.00123589 0.59D-03 0.34D-03 5.05
|
||
|
|
3 1 1 1.11978371 -0.42840538 -116.12718935 -0.00345035 -0.00170835 0.21D-04 0.59D-05 8.47
|
||
|
|
4 1 1 1.12019311 -0.42859662 -116.12738059 -0.00019124 -0.00000988 0.65D-06 0.36D-06 11.88
|
||
|
|
5 1 1 1.12028003 -0.42862528 -116.12740924 -0.00002865 -0.00004674 0.38D-07 0.12D-07 15.30
|
||
|
|
6 1 1 1.12029194 -0.42862903 -116.12741299 -0.00000375 -0.00000055 0.17D-08 0.93D-09 18.69
|
||
|
|
7 1 1 1.12029563 -0.42863007 -116.12741403 -0.00000104 -0.00000173 0.12D-09 0.42D-10 22.09
|
||
|
|
8 1 1 1.12029613 -0.42863019 -116.12741415 -0.00000012 -0.00000003 0.68D-11 0.38D-11 25.50
|
||
|
|
9 1 1 1.12029631 -0.42863024 -116.12741420 -0.00000005 -0.00000008 0.56D-12 0.20D-12 28.88
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.12029631 -0.39254134 -116.09132531
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00810223 0.00416486
|
||
|
|
Space S -0.11324184 0.04510701
|
||
|
|
Space P -0.27119727 0.07102445
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.9%
|
||
|
|
S 15.6% 21.0%
|
||
|
|
P 0.1% 54.7% 0.7%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 3.5%
|
||
|
|
|
||
|
|
Total CPU: 28.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00416486 gnorms= 0.04510701 gnormp= 0.07102445 gnorm= 1.12029631
|
||
|
|
ecorri= -0.00810223 ecorrs= -0.11324184 ecorrp= -0.27119727 ecorr= -0.42863024
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22220222/00/ 0.9764926
|
||
|
|
222/02/22002 0.0829473
|
||
|
|
222202220/0/ 0.0791828
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00416486 -0.00810223 0.41093597
|
||
|
|
Singles 0.04510701 -0.11324183 -0.24730579
|
||
|
|
Pairs 0.07102445 -0.27119726 -0.59226041
|
||
|
|
Total 1.12029631 -0.39254132 -0.42863024
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -115.69878397
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 116.30483779
|
||
|
|
One electron energy -280.67954190
|
||
|
|
Two electron energy 100.69106339
|
||
|
|
Virial quotient -0.99847450
|
||
|
|
Correlation energy -0.42863024
|
||
|
|
!RSPT2 STATE 1.2 Energy -116.127414202288
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.62091356
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.57820484
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -116.094203416929
|
||
|
|
|
||
|
|
Correlation energy -0.44298696
|
||
|
|
!RSPT3 STATE 1.2 Energy -116.141770929214
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 509.13 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 154.56 91.41 52.95 2.03 8.01 0.02
|
||
|
|
REAL TIME * 163.93 SEC
|
||
|
|
DISK USED * 1.60 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: 22
|
||
|
|
Maximum number of shells: 7
|
||
|
|
Maximum number of spin couplings: 132
|
||
|
|
|
||
|
|
Reference space: 311 conf 480 CSFs
|
||
|
|
N elec internal: 13011 conf 32004 CSFs
|
||
|
|
N-1 el internal: 14764 conf 60528 CSFs
|
||
|
|
N-2 el internal: 7622 conf 46336 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 8
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
||
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
||
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 1
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -115.95890944
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 60528
|
||
|
|
|
||
|
|
Number of internal configurations: 8172
|
||
|
|
Number of singly external configurations: 3269786
|
||
|
|
Number of doubly external configurations: 845465
|
||
|
|
Total number of contracted configurations: 4123423
|
||
|
|
Total number of uncontracted configurations: 272976812
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 63.86106431
|
||
|
|
Core energy: -126.85595764
|
||
|
|
Zeroth-order valence energy: -6.29734260
|
||
|
|
Zeroth-order total energy: -69.29223594
|
||
|
|
First-order energy: -46.66667350
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.19 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03136983 -0.00941095 -115.96832038 -0.00941095 -0.36111467 0.31D-01 0.67D-01 1.20
|
||
|
|
2 1 1 1.10004573 -0.39545859 -116.35436803 -0.38604764 -0.00090301 0.41D-03 0.31D-03 3.57
|
||
|
|
3 1 1 1.10071835 -0.39791615 -116.35682558 -0.00245755 -0.00148676 0.14D-04 0.49D-05 5.94
|
||
|
|
4 1 1 1.10108557 -0.39808252 -116.35699195 -0.00016637 0.00000761 0.42D-06 0.23D-06 8.31
|
||
|
|
5 1 1 1.10114091 -0.39810104 -116.35701048 -0.00001853 -0.00003829 0.19D-07 0.74D-08 10.66
|
||
|
|
6 1 1 1.10114993 -0.39810389 -116.35701333 -0.00000285 0.00000034 0.79D-09 0.39D-09 13.03
|
||
|
|
7 1 1 1.10115207 -0.39810446 -116.35701390 -0.00000057 -0.00000130 0.41D-10 0.17D-10 15.38
|
||
|
|
8 1 1 1.10115239 -0.39810453 -116.35701397 -0.00000007 0.00000001 0.20D-11 0.10D-11 17.77
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.10115239 -0.36775881 -116.32666825
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00574227 0.00242416
|
||
|
|
Space S -0.09652374 0.03224702
|
||
|
|
Space P -0.26549280 0.06648120
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.5%
|
||
|
|
S 15.0% 11.9%
|
||
|
|
P 0.2% 63.2% 1.0%
|
||
|
|
|
||
|
|
Initialization: 1.7%
|
||
|
|
Other: 3.4%
|
||
|
|
|
||
|
|
Total CPU: 17.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00242416 gnorms= 0.03224702 gnormp= 0.06648120 gnorm= 1.10115239
|
||
|
|
ecorri= -0.00574227 ecorrs= -0.09652374 ecorrp= -0.26549280 ecorr= -0.39810453
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222202222000 0.9624956
|
||
|
|
222202022002 -0.1573580
|
||
|
|
222202220200 -0.0813725
|
||
|
|
22220222/\00 -0.0596075
|
||
|
|
222/02\22/0\ 0.0521021
|
||
|
|
222/\222/\00 -0.0517184
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00242416 -0.00574226 0.38567225
|
||
|
|
Singles 0.03224702 -0.09652369 -0.20897679
|
||
|
|
Pairs 0.06648120 -0.26549277 -0.57479999
|
||
|
|
Total 1.10115239 -0.36775872 -0.39810453
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -115.95890944
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 116.19060644
|
||
|
|
One electron energy -281.39333135
|
||
|
|
Two electron energy 101.17525307
|
||
|
|
Virial quotient -1.00143219
|
||
|
|
Correlation energy -0.39810453
|
||
|
|
!RSPT2 STATE 1.1 Energy -116.357013965593
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.18621683
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.47331597
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -116.340800081842
|
||
|
|
|
||
|
|
Correlation energy -0.42051981
|
||
|
|
!RSPT3 STATE 1.1 Energy -116.379429248818
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 509.13 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 208.40 53.83 91.41 52.95 2.03 8.01 0.02
|
||
|
|
REAL TIME * 219.79 SEC
|
||
|
|
DISK USED * 1.60 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Triplet
|
||
|
|
Number of electrons: 22
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 297
|
||
|
|
|
||
|
|
Reference space: 252 conf 588 CSFs
|
||
|
|
N elec internal: 12531 conf 50538 CSFs
|
||
|
|
N-1 el internal: 13816 conf 106520 CSFs
|
||
|
|
N-2 el internal: 6635 conf 85353 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 16
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 2 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
|
||
|
|
Number of active orbitals: 8 ( 3 1 3 1 )
|
||
|
|
Number of external orbitals: 215 ( 74 48 59 34 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -115.69878397
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
||
|
|
Number of N-2 electron functions: 144
|
||
|
|
Number of N-1 electron functions: 106520
|
||
|
|
|
||
|
|
Number of internal configurations: 12653
|
||
|
|
Number of singly external configurations: 5741572
|
||
|
|
Number of doubly external configurations: 845465
|
||
|
|
Total number of contracted configurations: 6599690
|
||
|
|
Total number of uncontracted configurations: 501794892
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.19D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 63.86106431
|
||
|
|
Core energy: -126.85595764
|
||
|
|
Zeroth-order valence energy: -6.34448506
|
||
|
|
Zeroth-order total energy: -69.33937840
|
||
|
|
First-order energy: -46.35940557
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 4541436 words, CPU-Time: 0.36 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1834179 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 1.03707146 -0.01112144 -115.70990540 -0.01112144 -0.37220826 0.37D-01 0.67D-01 2.10
|
||
|
|
2 1 1 1.10796587 -0.41376529 -116.11254925 -0.40264385 -0.00141973 0.44D-03 0.30D-03 5.96
|
||
|
|
3 1 1 1.11034036 -0.41682210 -116.11560606 -0.00305681 -0.00151333 0.14D-04 0.48D-05 9.93
|
||
|
|
4 1 1 1.11072482 -0.41699482 -116.11577879 -0.00017272 -0.00002096 0.39D-06 0.26D-06 13.94
|
||
|
|
5 1 1 1.11079248 -0.41701710 -116.11580107 -0.00002228 -0.00003819 0.20D-07 0.76D-08 17.81
|
||
|
|
6 1 1 1.11080320 -0.41702045 -116.11580442 -0.00000335 -0.00000102 0.76D-09 0.50D-09 21.24
|
||
|
|
7 1 1 1.11080578 -0.41702117 -116.11580514 -0.00000072 -0.00000128 0.47D-10 0.19D-10 24.63
|
||
|
|
8 1 1 1.11080621 -0.41702127 -116.11580524 -0.00000010 -0.00000005 0.22D-11 0.15D-11 28.06
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.11080621 -0.38377941 -116.08256337
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00756231 0.00350045
|
||
|
|
Space S -0.10780653 0.03840155
|
||
|
|
Space P -0.26841056 0.06890421
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 4.1%
|
||
|
|
S 15.0% 19.8%
|
||
|
|
P 0.2% 54.7% 0.6%
|
||
|
|
|
||
|
|
Initialization: 1.9%
|
||
|
|
Other: 3.7%
|
||
|
|
|
||
|
|
Total CPU: 28.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00350045 gnorms= 0.03840155 gnormp= 0.06890421 gnorm= 1.11080621
|
||
|
|
ecorri= -0.00756231 ecorrs= -0.10780653 ecorrp= -0.26841056 ecorr= -0.41702127
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22220222/00/ 0.9764926
|
||
|
|
222/02/22002 0.0829473
|
||
|
|
222202220/0/ 0.0791828
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00350045 -0.00756230 0.40058649
|
||
|
|
Singles 0.03840155 -0.10780649 -0.23428880
|
||
|
|
Pairs 0.06890421 -0.26841052 -0.58331897
|
||
|
|
Total 1.11080621 -0.38377931 -0.41702127
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -115.69878397
|
||
|
|
Nuclear energy 63.86106431
|
||
|
|
Kinetic energy 116.30695257
|
||
|
|
One electron energy -280.70257848
|
||
|
|
Two electron energy 100.72570894
|
||
|
|
Virial quotient -0.99835653
|
||
|
|
Correlation energy -0.41702127
|
||
|
|
!RSPT2 STATE 1.2 Energy -116.115805235055
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63932663
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.62500621
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -116.094923005979
|
||
|
|
|
||
|
|
Correlation energy -0.44003373
|
||
|
|
!RSPT3 STATE 1.2 Energy -116.138817695877
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 509.13 500 700 610 900 950 970 1002 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
||
|
|
2142 2143
|
||
|
|
MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 307.51 99.10 53.83 91.41 52.95 2.03 8.01 0.02
|
||
|
|
REAL TIME * 322.86 SEC
|
||
|
|
DISK USED * 1.60 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -116.138817695877
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-116.13881770 -116.37942925 -116.14177093 -116.37960322 -115.69878397
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|