CASPT3/Data/archive/diazomethane_cas9pt3_avtz_S0min_sa2_1A2.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

1190 lines
49 KiB
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Working directory : /state/partition2/1192261/molpro.q3v6iQNjE3/
Global scratch directory : /state/partition2/1192261/molpro.q3v6iQNjE3/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1192261/molpro.q3v6iQNjE3/
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= 0.01 sec
***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi a
memory,2000,m
file,2,diazo_sa2cas9_avtz_1a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
5
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.30830005
N 0.00000000 0.00000000 0.14457890
N 0.00000000 0.00000000 2.29923216
H 0.00000000 1.79875201 -3.24272317
H 0.00000000 -1.79875201 -3.24272317}
BASIS=AVTZ
INT
{MULTI
occ,9,3,3,0
closed,5,0,1,0
wf,22,1,0
wf,22,4,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,22,1,0}
{RS3,shift=0.3
wf,22,4,0}
{RS3,shift=0.3,ipea=0.25
wf,22,1,0}
{RS3,shift=0.3,ipea=0.25
wf,22,4,0}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.08 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete va
64 bit serial version DATE: 08-Dec-21 TIME: 12:52:44
**********************************************************************************************************************************
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 diazo_sa2cas9_avtz_1a2.wfu assigned. Implementation=df Size= 21.67 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) = -0.58250915 -1.43165408
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.44565068
_HOMO = 2.20000000
_EHOMO = -0.25085307
_LUMO = 3.30000000
_ELUMO = 0.25595456
_ENERGY(1:2) = -148.05680916 -147.93658979
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -147.99669947
_ENUC = 61.23094290
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_STATUS = 1.00000000
_DATE = 08-Oct-21
_LASTORB = MCSCF
_PGROUP = C2v
_TIME = 16:18:15
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = 5.78728625 5.78728625
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = -3.22856922 -3.22856922
_SYM_CATION = 2.00000000
_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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.17 SEC
DISK USED * 33.14 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 0.000000000 -2.308300050
2 N 7.00 0.000000000 0.000000000 0.144578900
3 N 7.00 0.000000000 0.000000000 2.299232160
4 H 1.00 0.000000000 1.798752010 -3.242723170
5 H 1.00 0.000000000 -1.798752010 -3.242723170
Bond lengths in Bohr (Angstrom)
1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260
( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403)
Bond angles
1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880
NUCLEAR CHARGE: 22
NUMBER OF PRIMITIVE AOS: 255
NUMBER OF SYMMETRY AOS: 224
NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 )
NUCLEAR REPULSION ENERGY 61.23094290
Eigenvalues of metric
1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02
2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01
3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02
4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
225.706 MB (compressed) written to integral file ( 61.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.90 SEC
SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.72 SEC
FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 208.16 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 4.09 3.97 0.01
REAL TIME * 5.63 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
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: 6 ( 5 0 1 0 )
Number of active orbitals: 9 ( 4 3 2 0 )
Number of external orbitals: 169 ( 64 37 46 22 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 1408 (4036 determinants, 15876 intermediate states)
State symmetry 2
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4
Number of states: 1
Number of CSFs: 1268 (3920 determinants, 15876 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: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual )
Total number of variables: 8803
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 11 40 0 -147.99669947 -147.99669947 -0.00000000 0.00004364 0.00000000 0.00000001 0.62E-08 0.63
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.48E-08)
Final energy: -147.99669947
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 2 1 s 0.99868
2.1 2.00000 0.00000 3 1 s 0.99929
3.1 2.00000 0.00000 1 1 s 1.00054
4.1 2.00000 0.00000 3 2 s 0.88550 3 4 s 0.27644 3 1 pz 0.27541
5.1 2.00000 0.00000 1 2 s -0.70772 1 1 pz 0.28919 4 1 s -0.68604 4 3 s 0.32352
6.1 1.00000 0.00000 1 1 pz -0.29189 2 2 s -0.87079 3 1 pz 0.45592
7.1 1.00000 0.00000 1 1 pz 0.45757 2 1 pz -0.75957 3 1 pz 0.52438
8.1 1.00000 0.00000 1 2 s 0.53927 1 4 s -0.34569 1 1 pz 0.77289 2 2 s -1.31616
2 5 s -0.33299 2 3 pz -0.28868 3 2 s 0.45239 3 4 s 0.38316
3 1 pz -0.90018
9.1 1.00000 0.00000 1 2 s 0.53012 1 1 pz 0.71668 1 2 pz 0.25278 2 5 s -0.25164
2 1 pz 1.68048 2 3 pz -0.46153 3 2 s -0.53514 3 4 s -0.34646
3 1 pz 0.85245
1.2 1.00000 0.00000 1 1 px 0.25875 2 1 px 0.69474 3 1 px 0.50342
2.2 1.00000 0.00000 1 1 px 0.73388 3 1 px -0.55147
3.2 1.00000 0.00000 1 1 px -0.63894 2 1 px 0.91593 3 1 px -0.78686
1.3 2.00000 0.00000 1 1 py 0.68671 4 1 s 0.86131 4 3 s -0.48075
2.3 1.00000 0.00000 2 1 py -0.69485 3 1 py -0.58305
3.3 1.00000 0.00000 2 1 py -0.74123 3 1 py 0.79280 4 1 s 0.25043
CI Coefficients of symmetry 1
=============================
2200 220 20 0.94474353
2200 202 20 -0.14092473
2200 220 02 -0.12968115
2200 2ba 20 -0.08433959
2200 2ab 20 0.08433959
2200 022 20 -0.06492182
2200 a2b ba 0.05560289
2200 b2a ab 0.05560289
Energy: -148.05680916
CI Coefficients of symmetry 4
=============================
2200 2a0 2b 0.67088520
2200 2b0 2a -0.67088520
2200 20a 2b -0.11365635
2200 20b 2a 0.11365635
2200 aba 2b 0.07570198
2200 bab 2a 0.07570198
2200 0a2 2b -0.06942780
2200 0b2 2a 0.06942780
Energy: -147.93658979
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -148.056809156146
Nuclear energy 61.23094290
Kinetic energy 147.96260947
One electron energy -320.67913963
Two electron energy 111.39138758
Virial ratio 2.00063665
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58250916
Dipole moment /Debye 0.00000000 0.00000000 -1.48059060
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -147.936589793784
Nuclear energy 61.23094290
Kinetic energy 148.41472313
One electron energy -321.08950569
Two electron energy 111.92197299
Virial ratio 1.99677840
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.43165408
Dipole moment /Debye 0.00000000 0.00000000 -3.63890171
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> -0.582509158635 au = -1.480590599565 Debye
!MCSCF expec <1.4|DMZ|1.4> -1.431654082177 au = -3.638901714208 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.65171 2 1 s 0.99868
2.1 2.00000 -15.59126 3 1 s 0.99929
3.1 2.00000 -11.28080 1 1 s 1.00054
4.1 2.00000 -0.94480 3 2 s 0.88550 3 4 s 0.27644 3 1 pz 0.27541
5.1 2.00000 -0.88580 1 2 s -0.70772 1 1 pz 0.28919 4 1 s -0.68604 4 3 s 0.32352
6.1 1.98444 -1.16588 1 1 pz -0.29202 2 2 s -0.87334 3 1 pz 0.45266
7.1 1.97685 -0.89251 1 1 pz 0.45452 2 1 pz -0.76195 3 1 pz 0.52611
8.1 0.02492 0.68740 1 2 s 0.64409 1 4 s -0.34505 1 1 pz 0.91393 2 2 s -1.28985
2 5 s -0.38059 2 1 pz 0.29511 2 3 pz -0.38367 3 2 s 0.32204
3 4 s 0.29640 3 1 pz -0.68847
9.1 0.01480 1.26798 1 2 s 0.39740 1 1 pz 0.52766 2 2 s 0.25640 2 1 pz 1.65528
2 3 pz -0.38569 3 2 s -0.62239 3 4 s -0.42283 3 1 pz 1.03158
1.2 1.95106 -0.60915 1 1 px 0.28273 2 1 px 0.69172 3 1 px 0.49185
2.2 1.45294 -0.23472 1 1 px 0.73449 3 1 px -0.55524
3.2 0.09538 0.27930 1 1 px -0.62799 2 1 px 0.92027 3 1 px -0.79151
1.3 2.00000 -0.64463 1 1 py 0.68671 4 1 s 0.86131 4 3 s -0.48075
2.3 1.95655 -0.57563 2 1 py -0.70658 3 1 py -0.57035
3.3 0.54307 0.06679 2 1 py -0.73007 3 1 py 0.80198
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
=============================
2200 220 20 0.94205545
2200 202 20 -0.13789006
2200 220 02 -0.12899117
2200 2ab 20 0.09918918
2200 2ba 20 -0.09918918
2200 022 20 -0.06502386
2200 a2b ba 0.05449112
2200 b2a ab 0.05449112
Energy: -148.05680916
CI Coefficients of symmetry 4
=============================
2200 2a0 2b 0.67203392
2200 2b0 2a -0.67203392
2200 20a 2b -0.10114805
2200 20b 2a 0.10114805
2200 aba 2b 0.07942610
2200 bab 2a 0.07942610
2200 0a2 2b -0.06971402
2200 0b2 2a 0.06971402
Energy: -147.93658979
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 220.73 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 5.13 1.04 3.97 0.01
REAL TIME * 6.79 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
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: 825 conf 1408 CSFs
N elec internal: 19143 conf 48762 CSFs
N-1 el internal: 22708 conf 96948 CSFs
N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 9 ( 4 3 2 0 )
Number of external orbitals: 169 ( 64 37 46 22 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.28 sec, npass= 1 Memory used: 0.83 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -148.05680916
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-02
Number of N-2 electron functions: 144
Number of N-1 electron functions: 96948
Number of internal configurations: 12516
Number of singly external configurations: 4317654
Number of doubly external configurations: 531717
Total number of contracted configurations: 4861887
Total number of uncontracted configurations: 389493102
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 61.23094290
Core energy: -150.41029595
Zeroth-order valence energy: -12.03293623
Zeroth-order total energy: -101.21228928
First-order energy: -46.84451988
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.26 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03614067 -0.01084220 -148.06765136 -0.01084220 -0.37419823 0.36D-01 0.55D-01 1.72
2 1 1 1.09531254 -0.41051763 -148.46732679 -0.39967543 -0.00167413 0.55D-03 0.21D-03 4.11
3 1 1 1.09662620 -0.41340707 -148.47021623 -0.00288945 -0.00180912 0.20D-04 0.38D-05 6.49
4 1 1 1.09692805 -0.41356832 -148.47037748 -0.00016125 -0.00004116 0.84D-06 0.16D-06 8.87
5 1 1 1.09698496 -0.41358830 -148.47039745 -0.00001998 -0.00005320 0.49D-07 0.66D-08 11.24
6 1 1 1.09699358 -0.41359110 -148.47040026 -0.00000280 -0.00000165 0.34D-08 0.36D-09 13.61
7 1 1 1.09699617 -0.41359180 -148.47040095 -0.00000070 -0.00000225 0.27D-09 0.21D-10 15.98
8 1 1 1.09699651 -0.41359187 -148.47040103 -0.00000007 -0.00000007 0.24D-10 0.14D-11 18.36
Energies without level shift correction:
8 1 1 1.09699651 -0.38449292 -148.44130208
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00721176 0.00350774
Space S -0.12147259 0.03796431
Space P -0.25580857 0.05552446
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.2%
S 19.4% 17.9%
P 0.3% 50.9% 0.5%
Initialization: 4.4%
Other: 3.4%
Total CPU: 18.4 seconds
=====================================
gnormi= 1.00350774 gnorms= 0.03796431 gnormp= 0.05552446 gnorm= 1.09699651
ecorri= -0.00721176 ecorrs= -0.12147259 ecorrp= -0.25580857 ecorr= -0.41359187
Reference coefficients greater than 0.0500000
=============================================
222200220220 0.9420554
2222002/\220 0.1402752
222200202220 -0.1378903
222200220202 -0.1289909
222200/2\2/\ -0.0883333
2222002/\2/\ 0.0757689
222/\02/\220 0.0725431
222200022220 -0.0650236
222/0\/2\220 0.0545154
222/0\2202/\ 0.0536268
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 0.00350774 -0.00721173 0.39807660
Singles 0.03796431 -0.12147247 -0.26133148
Pairs 0.05552446 -0.25580854 -0.55033700
Total 1.09699651 -0.38449274 -0.41359187
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -148.05680916
Nuclear energy 61.23094290
Kinetic energy 148.27801265
One electron energy -320.52176725
Two electron energy 110.82042332
Virial quotient -1.00129748
Correlation energy -0.41359187
!RSPT2 STATE 1.1 Energy -148.470401029295
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61634497
Dipole moment /Debye 0.00000000 0.00000000 -1.56659266
!RSPT expec <1.1|H|1.1> -148.448709244301
Correlation energy -0.42991304
!RSPT3 STATE 1.1 Energy -148.486722195380
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 220.73 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 66.35 61.21 1.04 3.97 0.01
REAL TIME * 69.51 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 646 conf 1268 CSFs
N elec internal: 18969 conf 48525 CSFs
N-1 el internal: 21559 conf 95850 CSFs
N-2 el internal: 12946 conf 99008 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 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 9 ( 4 3 2 0 )
Number of external orbitals: 169 ( 64 37 46 22 )
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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -147.93658979
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-02
Number of N-2 electron functions: 144
Number of N-1 electron functions: 95850
Number of internal configurations: 11902
Number of singly external configurations: 4249581
Number of doubly external configurations: 531717
Total number of contracted configurations: 4793200
Total number of uncontracted configurations: 374921977
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 61.23094290
Core energy: -150.41029595
Zeroth-order valence energy: -11.31214562
Zeroth-order total energy: -100.49149867
First-order energy: -47.44509112
Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.24 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.04337532 -0.01301259 -147.94960239 -0.01301259 -0.38832649 0.43D-01 0.57D-01 1.22
2 1 1 1.10199163 -0.42306970 -148.35965949 -0.41005710 -0.00061865 0.66D-03 0.26D-03 3.57
3 1 1 1.10352598 -0.42627219 -148.36286198 -0.00320249 -0.00203215 0.26D-04 0.47D-05 5.91
4 1 1 1.10383192 -0.42644548 -148.36303527 -0.00017329 0.00000004 0.13D-05 0.26D-06 8.24
5 1 1 1.10390640 -0.42647142 -148.36306122 -0.00002595 -0.00006233 0.84D-07 0.12D-07 10.57
6 1 1 1.10391529 -0.42647424 -148.36306403 -0.00000281 -0.00000002 0.64D-08 0.86D-09 12.91
7 1 1 1.10391899 -0.42647538 -148.36306517 -0.00000114 -0.00000276 0.55D-09 0.57D-10 15.24
8 1 1 1.10391938 -0.42647547 -148.36306527 -0.00000009 0.00000001 0.52D-10 0.51D-11 17.56
Energies without level shift correction:
8 1 1 1.10391938 -0.39529966 -148.33188945
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00550963 0.00266749
Space S -0.12916865 0.04424717
Space P -0.26062138 0.05700472
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.0%
S 19.9% 18.8%
P 0.3% 51.8% 0.5%
Initialization: 2.2%
Other: 3.5%
Total CPU: 17.6 seconds
=====================================
gnormi= 1.00266749 gnorms= 0.04424717 gnormp= 0.05700472 gnorm= 1.10391938
ecorri= -0.00550963 ecorrs= -0.12916865 ecorrp= -0.26062138 ecorr= -0.42647547
Reference coefficients greater than 0.0500000
=============================================
2222002/022\ 0.9503995
22220020/22\ -0.1430451
222200/\/22\ 0.1244549
2222000/222\ -0.0985906
222200//\2\2 -0.0787283
222200/202\2 -0.0684881
222200//\22\ -0.0595773
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00266749 -0.00550960 0.41458694
Singles 0.04424717 -0.12916848 -0.27871122
Pairs 0.05700472 -0.26062133 -0.56235119
Total 1.10391938 -0.39529941 -0.42647547
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -147.93658979
Nuclear energy 61.23094290
Kinetic energy 148.60091162
One electron energy -320.70827402
Two electron energy 111.11426586
Virial quotient -0.99839943
Correlation energy -0.42647547
!RSPT2 STATE 1.4 Energy -148.363065266475
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.36456442
Dipole moment /Debye 0.00000000 0.00000000 -3.46837680
!RSPT expec <1.4|H|1.4> -148.333702350623
Correlation energy -0.43838026
!RSPT3 STATE 1.4 Energy -148.374970057961
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 220.73 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 126.67 60.32 61.21 1.04 3.97 0.01
REAL TIME * 131.26 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
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: 825 conf 1408 CSFs
N elec internal: 19143 conf 48762 CSFs
N-1 el internal: 22708 conf 96948 CSFs
N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 9 ( 4 3 2 0 )
Number of external orbitals: 169 ( 64 37 46 22 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -148.05680916
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-02
Number of N-2 electron functions: 144
Number of N-1 electron functions: 96948
Number of internal configurations: 12516
Number of singly external configurations: 4317654
Number of doubly external configurations: 531717
Total number of contracted configurations: 4861887
Total number of uncontracted configurations: 389493102
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 61.23094290
Core energy: -150.41029595
Zeroth-order valence energy: -8.13590657
Zeroth-order total energy: -97.31525962
First-order energy: -50.74154954
Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.33 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03414012 -0.01024204 -148.06705119 -0.01024204 -0.37143124 0.34D-01 0.55D-01 1.45
2 1 1 1.09280477 -0.40693780 -148.46374695 -0.39669576 -0.00175746 0.47D-03 0.20D-03 3.92
3 1 1 1.09399887 -0.40967169 -148.46648085 -0.00273389 -0.00171471 0.16D-04 0.35D-05 6.31
4 1 1 1.09429171 -0.40982429 -148.46663345 -0.00015260 -0.00004770 0.63D-06 0.14D-06 8.71
5 1 1 1.09434290 -0.40984220 -148.46665136 -0.00001791 -0.00004808 0.33D-07 0.57D-08 11.11
6 1 1 1.09435128 -0.40984490 -148.46665406 -0.00000270 -0.00000214 0.19D-08 0.29D-09 13.69
7 1 1 1.09435351 -0.40984550 -148.46665465 -0.00000059 -0.00000192 0.13D-09 0.16D-10 16.39
8 1 1 1.09435386 -0.40984558 -148.46665473 -0.00000008 -0.00000011 0.96D-11 0.10D-11 19.09
Energies without level shift correction:
8 1 1 1.09435386 -0.38153942 -148.43834857
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00700210 0.00325393
Space S -0.11953095 0.03607190
Space P -0.25500637 0.05502802
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.2%
S 19.4% 18.6%
P 0.4% 51.8% 0.5%
Initialization: 2.6%
Other: 3.6%
Total CPU: 19.1 seconds
=====================================
gnormi= 1.00325393 gnorms= 0.03607190 gnormp= 0.05502802 gnorm= 1.09435386
ecorri= -0.00700210 ecorrs= -0.11953095 ecorrp= -0.25500637 ecorr= -0.40984558
Reference coefficients greater than 0.0500000
=============================================
222200220220 0.9420554
2222002/\220 0.1402752
222200202220 -0.1378903
222200220202 -0.1289909
222200/2\2/\ -0.0883333
2222002/\2/\ 0.0757689
222/\02/\220 0.0725431
222200022220 -0.0650236
222/0\/2\220 0.0545154
222/0\2202/\ 0.0536268
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 0.00325393 -0.00700208 0.39480226
Singles 0.03607190 -0.11953084 -0.25679762
Pairs 0.05502802 -0.25500634 -0.54785022
Total 1.09435386 -0.38153926 -0.40984558
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -148.05680916
Nuclear energy 61.23094290
Kinetic energy 148.26387801
One electron energy -320.50635168
Two electron energy 110.80875405
Virial quotient -1.00136767
Correlation energy -0.40984558
!RSPT2 STATE 1.1 Energy -148.466654731895
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61147389
Dipole moment /Debye 0.00000000 0.00000000 -1.55421161
!RSPT expec <1.1|H|1.1> -148.449609805733
Correlation energy -0.42986292
!RSPT3 STATE 1.1 Energy -148.486672071922
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 220.73 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 198.31 71.64 60.32 61.21 1.04 3.97 0.01
REAL TIME * 204.67 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
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: 4 Singlet
Number of electrons: 22
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 646 conf 1268 CSFs
N elec internal: 18969 conf 48525 CSFs
N-1 el internal: 21559 conf 95850 CSFs
N-2 el internal: 12946 conf 99008 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 ( 3 0 0 0 )
Number of closed-shell orbitals: 3 ( 2 0 1 0 )
Number of active orbitals: 9 ( 4 3 2 0 )
Number of external orbitals: 169 ( 64 37 46 22 )
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: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -147.93658979
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-02
Number of N-2 electron functions: 144
Number of N-1 electron functions: 95850
Number of internal configurations: 11902
Number of singly external configurations: 4249581
Number of doubly external configurations: 531717
Total number of contracted configurations: 4793200
Total number of uncontracted configurations: 374921977
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 61.23094290
Core energy: -150.41029595
Zeroth-order valence energy: -7.62308525
Zeroth-order total energy: -96.80243830
First-order energy: -51.13415149
Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.41 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.03656873 -0.01097062 -147.94756041 -0.01097062 -0.37986830 0.37D-01 0.55D-01 1.88
2 1 1 1.09384975 -0.41222753 -148.34881733 -0.40125691 -0.00077821 0.47D-03 0.22D-03 4.65
3 1 1 1.09507971 -0.41503885 -148.35162865 -0.00281132 -0.00179469 0.17D-04 0.35D-05 7.35
4 1 1 1.09536319 -0.41519064 -148.35178043 -0.00015179 -0.00001179 0.65D-06 0.17D-06 10.11
5 1 1 1.09541858 -0.41520992 -148.35179972 -0.00001928 -0.00005018 0.36D-07 0.63D-08 12.84
6 1 1 1.09542670 -0.41521256 -148.35180236 -0.00000264 -0.00000080 0.22D-08 0.37D-09 15.49
7 1 1 1.09542917 -0.41521322 -148.35180302 -0.00000066 -0.00000199 0.15D-09 0.20D-10 18.13
8 1 1 1.09542955 -0.41521331 -148.35180310 -0.00000009 -0.00000006 0.12D-10 0.14D-11 20.77
Energies without level shift correction:
8 1 1 1.09542955 -0.38658444 -148.32317424
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00515645 0.00226027
Space S -0.12337168 0.03779633
Space P -0.25805631 0.05537296
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.3%
S 18.8% 18.8%
P 0.4% 50.4% 0.6%
Initialization: 2.8%
Other: 3.9%
Total CPU: 20.8 seconds
=====================================
gnormi= 1.00226027 gnorms= 0.03779633 gnormp= 0.05537296 gnorm= 1.09542955
ecorri= -0.00515645 ecorrs= -0.12337168 ecorrp= -0.25805631 ecorr= -0.41521331
Reference coefficients greater than 0.0500000
=============================================
2222002/022\ 0.9503995
22220020/22\ -0.1430451
222200/\/22\ 0.1244549
2222000/222\ -0.0985906
222200//\2\2 -0.0787283
222200/202\2 -0.0684881
222200//\22\ -0.0595773
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00226027 -0.00515643 0.40413652
Singles 0.03779633 -0.12337157 -0.26501604
Pairs 0.05537296 -0.25805628 -0.55433378
Total 1.09542955 -0.38658427 -0.41521331
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -147.93658979
Nuclear energy 61.23094290
Kinetic energy 148.61344810
One electron energy -320.75654527
Two electron energy 111.17379927
Virial quotient -0.99823943
Correlation energy -0.41521331
!RSPT2 STATE 1.4 Energy -148.351803101517
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.38330479
Dipole moment /Debye 0.00000000 0.00000000 -3.51601008
!RSPT expec <1.4|H|1.4> -148.334971217867
Correlation energy -0.43639880
!RSPT3 STATE 1.4 Energy -148.372988593429
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 220.73 500 700 610 900 950 970 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 268.91 70.60 71.64 60.32 61.21 1.04 3.97 0.01
REAL TIME * 277.27 SEC
DISK USED * 670.40 MB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -148.372988593429
RS3 RS3 RS3 RS3 MULTI
-148.37298859 -148.48667207 -148.37497006 -148.48672220 -147.93658979
**********************************************************************************************************************************
Molpro calculation terminated