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05156bd1d2
CASPT3/Data/archive/formamide_cas10pt3_avtz_S0min_sa4_4Ap.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition2/1192411/molpro.FYo7IfwECZ/
Global scratch directory : /state/partition2/1192411/molpro.FYo7IfwECZ/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1192411/molpro.FYo7IfwECZ/
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
***,formamide, CASPT3(10,10)/aug-cc-pVTZ 1A'-4A' calculation (including valence pi,
memory,2000,m
file,2,formamide_sa4cas10_avtz_ap.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
6
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00183118 0.00000000 0.79313299
O 2.26817156 0.00000000 0.43918824
N -1.76886033 0.00000000 -1.06219243
H -0.84133459 0.00000000 2.68872485
H -1.21254414 0.00000000 -2.87596907
H -3.61627502 0.00000000 -0.65031317}
BASIS=AVTZ
INT
{MULTI
occ,14,3
closed,7,0
wf,24,1,0
state,4
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,24,1,0}
{RS3,shift=0.3
state,1,2
wf,24,1,0}
{RS3,shift=0.3
state,1,3
wf,24,1,0}
{RS3,shift=0.3
state,1,4
wf,24,1,0}
{RS3,shift=0.3,ipea=0.25
wf,24,1,0}
{RS3,shift=0.3,ipea=0.25
state,1,2
wf,24,1,0}
{RS3,shift=0.3,ipea=0.25
state,1,3
wf,24,1,0}
{RS3,shift=0.3,ipea=0.25
state,1,4
wf,24,1,0}
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 * formamide, CASPT3(10,10)/aug-cc-pVTZ 1A'-4A' calculation (including va
64 bit serial version DATE: 09-Dec-21 TIME: 10:27:47
**********************************************************************************************************************************
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 formamide_sa4cas10_avtz_ap.wfu assigned. Implementation=df Size= 22.12 MB
PROGRAM * RESTART
Reading variables from file 2
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 24.00000000
_PROGRAM = MULTI
_DMX(1:4) = -1.47316539 1.61135602 0.20127189 -1.88130360
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -0.17453114 0.37125538 -0.44521228 -0.67219025
_DMX_SCF = -1.08543930
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.17347725
_HOMO = 2.20000000
_EHOMO = -0.30767324
_LUMO = 3.20000000
_ELUMO = 0.33773475
_ENERGY(1:4) = -169.08270143 -168.85614224 -168.83491127 -168.75925430
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -168.88325231
_ENUC = 71.28859313
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_STATUS = 1.00000000
_DATE = 12-Oct-21
_LASTORB = MCSCF
_PGROUP = Cs
_TIME = 13:00:02
_DMX_CC(1:4) = 3.17917156 3.17917156 3.17917156 3.17917156
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 0.88491058 0.88491058 0.88491058 0.88491058
_DMX_NUC(1:4) = 0.10418350 0.10418350 0.10418350 0.10418350
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -0.00060054 -0.00060054 -0.00060054 -0.00060054
_SYM_CATION = 2.00000000
_TRDMX(1:3) = 0.33658727 0.26383858 -1.15359767
_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:3) = 0.08369226 -0.57327879 -0.54945401
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
2142
MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.01
REAL TIME * 0.19 SEC
DISK USED * 33.60 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 O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry N S aug-cc-pVTZ selected for orbital group 3
Library entry N P aug-cc-pVTZ selected for orbital group 3
Library entry N D aug-cc-pVTZ selected for orbital group 3
Library entry N F aug-cc-pVTZ selected for orbital group 3
Library entry H S aug-cc-pVTZ selected for orbital group 4
Library entry H P aug-cc-pVTZ selected for orbital group 4
Library entry H D aug-cc-pVTZ selected for orbital group 4
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.001831180 0.000000000 0.793132990
2 O 8.00 2.268171560 0.000000000 0.439188240
3 N 7.00 -1.768860330 0.000000000 -1.062192430
4 H 1.00 -0.841334590 0.000000000 2.688724850
5 H 1.00 -1.212544140 0.000000000 -2.875969070
6 H 1.00 -3.616275020 0.000000000 -0.650313170
Bond lengths in Bohr (Angstrom)
1-2 2.293812461 1-3 2.564679480 1-4 2.074655879 3-5 1.897175111 3-6 1.892771925
( 1.213833280) ( 1.357169934) ( 1.097860612) ( 1.003941834) ( 1.001611768)
Bond angles
1-3-5 119.28541432 1-3-6 121.09443364 2-1-3 124.78647635 2-1-4 122.85610321
3-1-4 112.35742044 5-3-6 119.62015204
NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 282
NUMBER OF SYMMETRY AOS: 249
NUMBER OF CONTRACTIONS: 207 ( 138A' + 69A" )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 15 ( 12A' + 3A" )
NUCLEAR REPULSION ENERGY 71.28859313
Eigenvalues of metric
1 0.557E-04 0.812E-04 0.139E-03 0.185E-03 0.256E-03 0.426E-03 0.527E-03 0.767E-03
2 0.234E-02 0.406E-02 0.622E-02 0.668E-02 0.101E-01 0.113E-01 0.156E-01 0.174E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
573.571 MB (compressed) written to integral file ( 52.5%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118402551. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15999437 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 136550978. AND WROTE 116760039. INTEGRALS IN 338 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.85 SEC
SORT2 READ 116760039. AND WROTE 118402551. INTEGRALS IN 2188 RECORDS. CPU TIME: 1.17 SEC, REAL TIME: 1.53 SEC
FILE SIZES: FILE 1: 604.8 MBYTE, FILE 4: 1417.7 MBYTE, TOTAL: 2022.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 515.30 500 700 610 900 950 970 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 22.12 500 610 700 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 * 7.91 7.78 0.01
REAL TIME * 9.68 SEC
DISK USED * 1.91 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 ( 7 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 9800 (31752 determinants, 63504 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: 0.25000 0.25000 0.25000 0.25000
Number of orbital rotations: 1983 ( 49 closed/active, 868 closed/virtual, 0 active/active, 1066 active/virtual )
Total number of variables: 128991
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 24 34 0 -168.88325231 -168.88325231 -0.00000000 0.00007760 0.00000001 0.00000003 0.77E-07 4.16
CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.27E-07)
Final energy: -168.88325231
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 2 1 s 0.99825
2.1 2.00000 0.00000 3 1 s 0.99935
3.1 2.00000 0.00000 1 1 s 1.00039
4.1 2.00000 0.00000 2 2 s 0.82917 3 2 s 0.30871
5.1 2.00000 0.00000 2 2 s -0.40281 3 2 s 0.71940 5 1 s 0.36807 6 1 s 0.42875
6.1 2.00000 0.00000 1 2 s 0.53756 1 1 pz 0.33306 3 1 pz 0.35738 4 1 s 0.58688
4 3 s -0.32276 5 1 s -0.38297
7.1 2.00000 0.00000 1 2 s 0.26038 3 1 px 0.50360 3 1 pz -0.42678 4 1 s 0.33998
5 1 s 0.52431 6 1 s -0.59465
8.1 1.00000 0.00000 1 2 s 0.41666 1 1 pz -0.55151 2 1 px -0.31284 3 1 px 0.37847
3 1 pz 0.36882 4 1 s -0.27691
9.1 1.00000 0.00000 1 2 s -0.25890 1 1 px -0.62673 2 1 px 0.69521
10.1 1.00000 0.00000 2 1 pz 0.89213 4 1 s -0.28626
11.1 1.00000 0.00000 1 4 s 0.37480 1 5 s 0.97507 3 5 s -0.27966 3 4 pz -0.28394
4 4 s -0.32865 5 4 s -0.67777 6 4 s -0.61349
12.1 1.00000 0.00000 1 4 s 0.55044 1 5 s 0.36962 1 3 pz 0.25450 1 4 pz 0.32842
3 5 s 0.26707 4 3 s -0.66480 4 4 s -1.67494 5 4 s 1.33341
13.1 1.00000 0.00000 1 2 s -0.66739 1 5 s -0.26958 1 1 pz 0.83359 2 1 px -0.47542
2 1 pz -0.62025 2 3 pz 0.29415 3 2 s 0.55873 3 1 px 0.56109
3 1 pz 0.51868 4 3 s -0.28288
14.1 1.00000 0.00000 1 2 s -0.73713 1 1 px -1.19205 2 2 s 0.56866 2 4 s 0.48880
2 5 s 0.48435 2 1 px -1.14818 2 1 pz 0.51257 4 3 s -0.26144
1.2 1.00000 0.00000 1 1 py -0.49882 2 1 py -0.58576 3 1 py -0.43712
2.2 1.00000 0.00000 2 1 py -0.62373 3 1 py 0.68879
3.2 1.00000 0.00000 1 1 py 0.87471 2 1 py -0.51294 3 1 py -0.43803
CI Coefficients of symmetry 1
=============================
2220000 220 0.94831984 -0.03624647 -0.00490127 0.17037861
22b0a00 220 -0.00288491 -0.09096221 -0.67639939 -0.03090963
22a0b00 220 0.00288491 0.09096221 0.67639939 0.03090963
22ab000 220 0.04727739 0.66132161 -0.07674317 -0.11859618
22ba000 220 -0.04727739 -0.66132161 0.07674317 0.11859618
2220000 2ab -0.13328955 0.11429148 -0.04174302 0.61701253
2220000 2ba 0.13328955 -0.11429148 0.04174302 -0.61701253
2220000 202 -0.06909531 -0.01958775 0.01384278 -0.22952766
2220000 ba2 -0.02808350 0.02632258 -0.00945731 0.13483449
2220000 ab2 0.02808350 -0.02632258 0.00945731 -0.13483449
22b00a0 220 -0.02557869 -0.00809725 0.00451244 -0.12023236
22a00b0 220 0.02557869 0.00809725 -0.00451244 0.12023236
22ba000 2ab -0.01183655 -0.08251788 0.02815754 -0.01835062
22ab000 2ba -0.01183655 -0.08251788 0.02815754 -0.01835062
2220000 022 -0.08025355 0.01400155 -0.00366185 0.07346003
2220000 b2a 0.07955133 -0.02431956 -0.00311807 -0.02455660
2220000 a2b -0.07955133 0.02431956 0.00311807 0.02455660
22ba000 2ba 0.00928050 0.06152106 -0.02217022 0.02467108
22ab000 2ab 0.00928050 0.06152106 -0.02217022 0.02467108
22a0b00 2ba 0.00289849 0.00588198 -0.06038840 -0.00347695
22b0a00 2ab 0.00289849 0.00588198 -0.06038840 -0.00347695
22ab000 202 -0.00495237 -0.05641219 0.01071910 0.01245041
22ba000 202 0.00495237 0.05641219 -0.01071910 -0.01245041
22a0b00 202 0.00066250 -0.00412359 -0.05508934 -0.00419066
22b0a00 202 -0.00066250 0.00412359 0.05508934 0.00419066
2020002 220 -0.05098454 0.00182165 0.00044236 -0.00694134
2200ab0 220 0.00105052 -0.00694247 -0.05086729 -0.00156285
2200ba0 220 -0.00105052 0.00694247 0.05086729 0.00156285
Energy: -169.08270143 -168.85614224 -168.83491127 -168.75925430
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -169.082701432541
Nuclear energy 71.28859313
Kinetic energy 169.63107627
One electron energy -372.83858534
Two electron energy 132.46729078
Virial ratio 1.99676725
!MCSCF STATE 1.1 Dipole moment -1.47316541 0.00000000 -0.17453115
Dipole moment /Debye -3.74441300 0.00000000 -0.44361393
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -168.856142244317
Nuclear energy 71.28859313
Kinetic energy 168.20525531
One electron energy -367.26632904
Two electron energy 127.12159367
Virial ratio 2.00386960
!MCSCF STATE 2.1 Dipole moment 1.61135603 0.00000000 0.37125544
Dipole moment /Debye 4.09565851 0.00000000 0.94363721
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -168.834911271453
Nuclear energy 71.28859313
Kinetic energy 168.10289230
One electron energy -366.76765565
Two electron energy 126.64415125
Virial ratio 2.00435459
!MCSCF STATE 3.1 Dipole moment 0.20127197 0.00000000 -0.44521229
Dipole moment /Debye 0.51158231 0.00000000 -1.13161678
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -168.759254295370
Nuclear energy 71.28859313
Kinetic energy 170.03850506
One electron energy -372.41650144
Two electron energy 132.36865401
Virial ratio 1.99247670
!MCSCF STATE 4.1 Dipole moment -1.88130362 0.00000000 -0.67219025
Dipole moment /Debye -4.78179685 0.00000000 -1.70853720
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|DMX|1.1> -1.473165414463 au = -3.744412996644 Debye
!MCSCF expec <2.1|DMX|2.1> 1.611356032207 au = 4.095658511923 Debye
!MCSCF expec <3.1|DMX|3.1> 0.201271966019 au = 0.511582309782 Debye
!MCSCF expec <4.1|DMX|4.1> -1.881303624380 au = -4.781796852275 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.174531148951 au = -0.443613932309 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.371255442275 au = 0.943637211056 Debye
!MCSCF expec <3.1|DMZ|3.1> -0.445212294515 au = -1.131616779406 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.672190252880 au = -1.708537204572 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|2.1> 0.336587274917 au = 0.855519518942 Debye
!MCSCF trans <1.1|DMX|3.1> 0.263838579420 au = 0.670610778733 Debye
!MCSCF trans <1.1|DMX|4.1> -1.153597668605 au = -2.932152805661 Debye
!MCSCF trans <1.1|DMZ|2.1> 0.083692250204 au = 0.212724481789 Debye
!MCSCF trans <1.1|DMZ|3.1> -0.573278803927 au = -1.457129378039 Debye
!MCSCF trans <1.1|DMZ|4.1> -0.549453998179 au = -1.396572762053 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.65807 2 1 s 0.99825
2.1 2.00000 -15.66881 3 1 s 0.99935
3.1 2.00000 -11.36786 1 1 s 1.00039
4.1 2.00000 -1.26363 2 2 s 0.82917 3 2 s 0.30871
5.1 2.00000 -1.20440 2 2 s -0.40281 3 2 s 0.71940 5 1 s 0.36807 6 1 s 0.42875
6.1 2.00000 -0.87364 1 2 s 0.53756 1 1 pz 0.33306 3 1 pz 0.35738 4 1 s 0.58688
4 3 s -0.32276 5 1 s -0.38297
7.1 2.00000 -0.75284 1 2 s 0.26038 3 1 px 0.50360 3 1 pz -0.42678 4 1 s 0.33998
5 1 s 0.52431 6 1 s -0.59465
8.1 1.98011 -0.95924 1 2 s 0.47646 1 1 px 0.43104 1 1 pz -0.32826 2 1 px -0.71459
9.1 1.97948 -0.84281 1 1 px -0.45352 1 1 pz -0.44202 2 1 px 0.27394 2 1 pz -0.26352
3 2 s 0.25755 3 1 px 0.42905 3 1 pz 0.39148
10.1 1.48137 -0.41714 2 1 pz 0.88172 4 1 s -0.29671
11.1 0.25292 0.01305 1 4 s 0.37651 1 5 s 0.97720 3 5 s -0.27971 3 4 pz -0.28425
4 4 s -0.33095 5 4 s -0.67712 6 4 s -0.61436
12.1 0.25000 0.03324 1 4 s 0.55031 1 5 s 0.36867 1 3 pz 0.25463 1 4 pz 0.32842
3 5 s 0.26708 4 3 s -0.66466 4 4 s -1.67454 5 4 s 1.33396
13.1 0.03531 0.63650 1 2 s -0.61063 1 5 s -0.25441 1 1 px 0.28990 1 1 pz 0.84016
2 1 px -0.38481 2 1 pz -0.65641 2 3 pz 0.30973 3 2 s 0.56625
3 1 px 0.56233 3 1 pz 0.52304 4 3 s -0.26555
14.1 0.02130 0.92577 1 2 s -0.78711 1 1 px -1.17357 2 2 s 0.57960 2 4 s 0.49266
2 5 s 0.49173 2 1 px -1.18001 2 1 pz 0.46601 4 3 s -0.27994
1.2 1.95724 -0.64367 1 1 py -0.47881 2 1 py -0.67200 3 1 py -0.34467
2.2 1.72484 -0.45583 2 1 py -0.52946 3 1 py 0.74913
3.2 0.31743 0.08481 1 1 py 0.88248 2 1 py -0.51317 3 1 py -0.42118
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
=============================
2220000 220 0.95010894 -0.02535538 -0.00500036 0.15049787
22b0a00 220 -0.00297929 -0.09049653 -0.67352897 -0.03048326
22a0b00 220 0.00297929 0.09049653 0.67352897 0.03048326
22ba000 220 -0.03720463 -0.65745186 0.07429138 0.12247013
22ab000 220 0.03720463 0.65745186 -0.07429138 -0.12247013
2220000 2ab -0.10426720 0.11181301 -0.04275425 0.61635263
2220000 2ba 0.10426720 -0.11181301 0.04275425 -0.61635263
2220000 202 -0.06570919 -0.02360769 0.01489059 -0.23977310
22b00a0 220 -0.02673410 -0.01246825 0.00364792 -0.12116969
22a00b0 220 0.02673410 0.01246825 -0.00364792 0.12116969
2220000 b2a 0.11020583 -0.03969224 0.00221137 -0.10600481
2220000 a2b -0.11020583 0.03969224 -0.00221137 0.10600481
2220000 022 -0.08491441 0.01854336 -0.00571998 0.10155200
22ba000 2ab -0.01282996 -0.09352336 0.03094835 -0.01131498
22ab000 2ba -0.01282996 -0.09352336 0.03094835 -0.01131498
2220000 ba2 -0.02574982 0.02038443 -0.00631077 0.08277824
2220000 ab2 0.02574982 -0.02038443 0.00631077 -0.08277824
22ba000 2ba 0.01057712 0.07435927 -0.02490803 0.01696394
22ab000 2ab 0.01057712 0.07435927 -0.02490803 0.01696394
22b0a00 2ab 0.00319527 0.00622796 -0.07098245 -0.00368551
22a0b00 2ba 0.00319527 0.00622796 -0.07098245 -0.00368551
22ba000 202 0.00442529 0.05861352 -0.01101090 -0.01288303
22ab000 202 -0.00442529 -0.05861352 0.01101090 0.01288303
22b0a00 202 -0.00075303 0.00421566 0.05683040 0.00436641
22a0b00 202 0.00075303 -0.00421566 -0.05683040 -0.00436641
22b0a00 2ba -0.00269754 -0.00566882 0.05411895 0.00334033
22a0b00 2ab -0.00269754 -0.00566882 0.05411895 0.00334033
2202000 220 -0.00593422 -0.05181388 0.00677878 0.01054147
2200ab0 220 0.00118219 -0.00693020 -0.05146436 -0.00160043
2200ba0 220 -0.00118219 0.00693020 0.05146436 0.00160043
Energy: -169.08270143 -168.85614224 -168.83491127 -168.75925430
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 * 14.67 6.75 7.78 0.01
REAL TIME * 17.02 SEC
DISK USED * 1.91 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: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.11 sec, npass= 1 Memory used: 2.66 MW
Number of p-space configurations: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -13.03917023
Zeroth-order total energy: -108.91933650
First-order energy: -60.16336493
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.45 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04413876 -0.01324163 -169.09594306 -0.01324163 -0.50266608 0.44D-01 0.76D-01 37.68
2 1 1 1.11811210 -0.52777146 -169.61047289 -0.51452983 0.00377406 0.77D-03 0.44D-03 104.19
3 1 1 1.11402668 -0.52971891 -169.61242034 -0.00194744 -0.00219668 0.29D-04 0.76D-05 170.52
4 1 1 1.11449168 -0.52994261 -169.61264404 -0.00022370 0.00015643 0.13D-05 0.35D-06 236.55
5 1 1 1.11448679 -0.52994465 -169.61264608 -0.00000204 -0.00006771 0.87D-07 0.14D-07 302.41
6 1 1 1.11449453 -0.52994723 -169.61264866 -0.00000258 0.00000671 0.66D-08 0.90D-09 368.11
7 1 1 1.11449532 -0.52994741 -169.61264884 -0.00000018 -0.00000307 0.60D-09 0.55D-10 433.81
8 1 1 1.11449550 -0.52994745 -169.61264888 -0.00000004 0.00000038 0.59D-10 0.45D-11 499.56
Energies without level shift correction:
8 1 1 1.11449550 -0.49559880 -169.57830023
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00632443 0.00252459
Space S -0.13318709 0.04088472
Space P -0.35608728 0.07108619
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.2%
S 17.8% 21.2%
P 0.1% 52.8% 0.1%
Initialization: 1.9%
Other: 1.9%
Total CPU: 499.6 seconds
=====================================
gnormi= 1.00252459 gnorms= 0.04088472 gnormp= 0.07108619 gnorm= 1.11449550
ecorri= -0.00632443 ecorrs= -0.13318709 ecorrp= -0.35608728 ecorr= -0.52994745
Reference coefficients greater than 0.0500000
=============================================
22222220000220 0.9501090
22222220000/2\ -0.1558543
222222200002/\ -0.1474558
22222220000022 -0.0849149
22222220000202 -0.0657089
222222/00\02/\ 0.0652164
2222/22000\/2\ -0.0585797
222222/\000220 0.0526152
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 0.00252459 -0.00632442 0.51642170
Singles 0.04088472 -0.13318694 -0.28483572
Pairs 0.07108619 -0.35608721 -0.76153343
Total 1.11449550 -0.49559858 -0.52994745
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -169.08270143
Nuclear energy 71.28859313
Kinetic energy 169.44364225
One electron energy -371.75470596
Two electron energy 130.85346395
Virial quotient -1.00099742
Correlation energy -0.52994745
!RSPT2 STATE 1.1 Energy -169.612648879528
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment -1.43173948 0.00000000 -0.21100788
Dipole moment /Debye -3.63911878 0.00000000 -0.53632853
!RSPT expec <1.1|H|1.1> -169.572930603282
Correlation energy -0.54635817
!RSPT3 STATE 1.1 Energy -169.629059603149
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 * 2053.77 2039.10 6.75 7.78 0.01
REAL TIME * 2074.74 SEC
DISK USED * 3.49 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -168.85614224
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.69D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D+00 FXMAX= 0.33D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -15.94345600
Zeroth-order total energy: -111.82362227
First-order energy: -57.03251997
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.58 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.04605835 -0.01381750 -168.86995975 -0.01381750 -0.46254653 0.46D-01 0.64D-01 97.33
2 1 2 1.11457738 -0.50920007 -169.36534232 -0.49538257 -0.00108177 0.55D-03 0.16D-03 164.12
3 1 2 1.11748017 -0.51233994 -169.36848218 -0.00313987 -0.00166376 0.19D-04 0.26D-05 231.05
4 1 2 1.11774172 -0.51248128 -169.36862353 -0.00014135 -0.00005261 0.14D-05 0.15D-06 297.68
5 1 2 1.11780092 -0.51250207 -169.36864432 -0.00002079 -0.00004928 0.95D-07 0.88D-08 364.01
6 1 2 1.11781048 -0.51250521 -169.36864745 -0.00000313 -0.00000321 0.14D-07 0.74D-09 430.42
7 1 2 1.11781404 -0.51250623 -169.36864847 -0.00000102 -0.00000231 0.14D-08 0.78D-10 496.98
8 1 2 1.11781479 -0.51250643 -169.36864868 -0.00000021 -0.00000024 0.24D-09 0.86D-11 563.48
9 1 2 1.11781509 -0.51250652 -169.36864876 -0.00000009 -0.00000015 0.28D-10 0.11D-11 630.05
Energies without level shift correction:
9 1 2 1.11781509 -0.47716199 -169.33330424
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00898783 0.00413141
Space S -0.14402851 0.04773099
Space P -0.32414565 0.06595269
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.0%
S 16.1% 19.4%
P 0.1% 48.3% 0.1%
Initialization: 1.3%
Other: 1.7%
Total CPU: 630.1 seconds
=====================================
gnormi= 1.00413141 gnorms= 0.04773099 gnormp= 0.06595269 gnorm= 1.11781509
ecorri= -0.00898783 ecorrs= -0.14402851 ecorrp= -0.32414565 ecorr= -0.51250652
Reference coefficients greater than 0.0500000
=============================================
222222/\000220 0.9297759
222222/\0002/\ 0.1678822
222222200002/\ 0.1581292
222222/0\00220 0.1279910
222222/\000202 -0.0828916
2222220/0\0220 -0.0700646
22222/2\0002/\ -0.0698683
222222/\000022 -0.0613875
22222220000/2\ 0.0561333
22222//\0\0220 -0.0559735
22222202000220 -0.0518138
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00413141 -0.00898782 0.49319931
Singles 0.04773099 -0.14402847 -0.30939406
Pairs 0.06595269 -0.32414564 -0.69631177
Total 1.11781509 -0.47716194 -0.51250652
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.85614224
Nuclear energy 71.28859313
Kinetic energy 169.01394046
One electron energy -367.61901156
Two electron energy 126.96176967
Virial quotient -1.00209869
Correlation energy -0.51250652
!RSPT2 STATE 2.1 Energy -169.368648764249
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 1.57572698 0.00000000 0.36039955
Dipole moment /Debye 4.00509850 0.00000000 0.91604428
!RSPT expec <2.1|H|2.1> -169.323698869964
Correlation energy -0.52264186
!RSPT3 STATE 2.1 Energy -169.378784109230
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 * 4231.99 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 4272.46 SEC
DISK USED * 3.49 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -168.83491127
2 -168.85614224
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -16.27047661
Zeroth-order total energy: -112.15064288
First-order energy: -56.68426839
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.62 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.04526299 -0.01357890 -168.84849017 -0.01357890 -0.45830057 0.45D-01 0.63D-01 118.51
2 1 3 1.11259461 -0.50536560 -169.34027687 -0.49178671 -0.00111966 0.50D-03 0.16D-03 185.68
3 1 3 1.11576125 -0.50855831 -169.34346959 -0.00319271 -0.00162875 0.17D-04 0.25D-05 252.61
4 1 3 1.11602463 -0.50869754 -169.34360882 -0.00013923 -0.00005581 0.88D-06 0.13D-06 319.46
5 1 3 1.11607869 -0.50871646 -169.34362774 -0.00001892 -0.00004732 0.57D-07 0.71D-08 386.55
6 1 3 1.11608683 -0.50871912 -169.34363040 -0.00000266 -0.00000317 0.58D-08 0.53D-09 453.32
7 1 3 1.11608960 -0.50871990 -169.34363117 -0.00000078 -0.00000211 0.53D-09 0.44D-10 519.96
8 1 3 1.11609009 -0.50872003 -169.34363130 -0.00000013 -0.00000020 0.74D-10 0.41D-11 586.75
Energies without level shift correction:
8 1 3 1.11609009 -0.47389300 -169.30880427
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00929626 0.00427251
Space S -0.14341002 0.04694222
Space P -0.32118672 0.06487536
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.6%
S 15.2% 18.3%
P 0.1% 45.7% 0.1%
Initialization: 1.4%
Other: 1.6%
Total CPU: 586.8 seconds
=====================================
gnormi= 1.00427251 gnorms= 0.04694222 gnormp= 0.06487536 gnorm= 1.11609009
ecorri= -0.00929626 ecorrs= -0.14341002 ecorrp= -0.32118672 ecorr= -0.50872003
Reference coefficients greater than 0.0500000
=============================================
222222/0\00220 0.9525144
222222/0\002/\ 0.1251018
222222/\000220 -0.1050662
222222/0\00202 -0.0803702
22222200/\0220 -0.0727817
22222/20\002/\ -0.0692561
222222/0\00022 -0.0624142
222222200002/\ -0.0604514
222222/\0002/\ -0.0558563
22222//0\\0220 -0.0518764
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00427251 -0.00929624 0.48876094
Singles 0.04694222 -0.14340988 -0.30789868
Pairs 0.06487536 -0.32118669 -0.68958229
Total 1.11609009 -0.47389281 -0.50872003
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.83491127
Nuclear energy 71.28859313
Kinetic energy 168.96621624
One electron energy -367.20987322
Two electron energy 126.57764879
Virial quotient -1.00223367
Correlation energy -0.50872003
!RSPT2 STATE 3.1 Energy -169.343631300982
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.18018571 0.00000000 -0.44828642
Dipole moment /Debye 0.45798640 0.00000000 -1.13943042
!RSPT expec <3.1|H|3.1> -169.300884652928
Correlation energy -0.52006830
!RSPT3 STATE 3.1 Energy -169.354979566877
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 * 6407.19 2175.20 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 6468.64 SEC
DISK USED * 3.50 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -168.75925430
2 -168.85614224
3 -168.83491127
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.31D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.54D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -12.43028681
Zeroth-order total energy: -108.31045308
First-order energy: -60.44880122
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.23 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 4 1.09517416 -0.02855225 -168.78780654 -0.02855225 -0.54502648 0.95D-01 0.79D-01 163.61
2 1 4 1.16729766 -0.58392793 -169.34318222 -0.55537568 0.00642021 0.27D-02 0.10D-02 232.87
3 1 4 1.17110653 -0.59080886 -169.35006316 -0.00688094 -0.00482312 0.49D-03 0.37D-04 302.10
4 1 4 1.17102907 -0.59111232 -169.35036662 -0.00030346 0.00061151 0.42D-04 0.60D-05 371.35
5 1 4 1.17195299 -0.59142282 -169.35067712 -0.00031050 -0.00033359 0.12D-04 0.55D-06 440.50
6 1 4 1.17188840 -0.59140809 -169.35066239 0.00001473 0.00006115 0.16D-05 0.13D-06 509.46
7 1 4 1.17203076 -0.59145156 -169.35070585 -0.00004346 -0.00003736 0.46D-06 0.19D-07 578.56
8 1 4 1.17202008 -0.59144851 -169.35070281 0.00000304 0.00000801 0.83D-07 0.51D-08 648.06
9 1 4 1.17204352 -0.59145556 -169.35070986 -0.00000705 -0.00000541 0.24D-07 0.98D-09 716.74
10 1 4 1.17204178 -0.59145504 -169.35070933 0.00000052 0.00000128 0.53D-08 0.27D-09 785.41
11 1 4 1.17204584 -0.59145626 -169.35071055 -0.00000122 -0.00000091 0.14D-08 0.61D-10 854.45
12 1 4 1.17204555 -0.59145617 -169.35071046 0.00000009 0.00000024 0.36D-09 0.16D-10 923.30
Energies without level shift correction:
12 1 4 1.17204555 -0.53984250 -169.29909680
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00859563 0.00456045
Space S -0.17225345 0.09343143
Space P -0.35899342 0.07405367
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.0%
S 15.1% 18.5%
P 0.1% 47.8% 0.1%
Initialization: 0.9%
Other: 1.6%
Total CPU: 923.3 seconds
=====================================
gnormi= 1.00456045 gnorms= 0.09343143 gnormp= 0.07405367 gnorm= 1.17204555
ecorri= -0.00859563 ecorrs= -0.17225345 ecorrp= -0.35899342 ecorr= -0.59145617
Reference coefficients greater than 0.0500000
=============================================
222222200002/\ 0.8716543
22222220000202 -0.2397728
222222/\000220 -0.1731988
222222/00\0220 0.1713600
22222220000220 0.1504979
22222220000/2\ 0.1499137
22222220000/\2 -0.1170664
22222220000022 0.1015519
222222/00\02/\ 0.0795001
2222/22000\220 -0.0613187
22222/200\0220 0.0593703
222222/00\0/2\ -0.0542730
222222/00\0/\2 -0.0523171
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
222222200002\0 6.2 0.1176593
222222200002\0 5.2 0.0698539
222222200002\0 11.2 -0.0589816
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00456045 -0.00859563 0.57262108
Singles 0.09343143 -0.17225331 -0.37744462
Pairs 0.07405367 -0.35899339 -0.78663263
Total 1.17204555 -0.53984233 -0.59145617
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.75925430
Nuclear energy 71.28859313
Kinetic energy 169.73745916
One electron energy -371.07635620
Two electron energy 130.43705261
Virial quotient -0.99772149
Correlation energy -0.59145617
!RSPT2 STATE 4.1 Energy -169.350710462969
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment -1.76190510 0.00000000 -0.63341214
Dipole moment /Debye -4.47831607 0.00000000 -1.60997307
!RSPT expec <4.1|H|4.1> -169.257431097525
Correlation energy -0.58388588
!RSPT3 STATE 4.1 Energy -169.343140171257
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 * 9042.87 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 9145.81 SEC
DISK USED * 3.50 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: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -8.60960016
Zeroth-order total energy: -104.48976643
First-order energy: -64.59293500
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.69 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04057273 -0.01217182 -169.09487325 -0.01217182 -0.49902810 0.41D-01 0.76D-01 38.18
2 1 1 1.11512992 -0.52406485 -169.60676628 -0.51189303 0.00329888 0.59D-03 0.41D-03 113.80
3 1 1 1.11107768 -0.52581944 -169.60852087 -0.00175459 -0.00203539 0.20D-04 0.61D-05 192.58
4 1 1 1.11153292 -0.52602920 -169.60873063 -0.00020976 0.00012356 0.74D-06 0.28D-06 261.75
5 1 1 1.11153018 -0.52603119 -169.60873262 -0.00000199 -0.00005834 0.42D-07 0.95D-08 331.71
6 1 1 1.11153753 -0.52603360 -169.60873503 -0.00000241 0.00000452 0.24D-08 0.62D-09 410.18
7 1 1 1.11153833 -0.52603378 -169.60873521 -0.00000018 -0.00000240 0.18D-09 0.32D-10 482.43
8 1 1 1.11153853 -0.52603382 -169.60873525 -0.00000004 0.00000021 0.13D-10 0.24D-11 554.63
Energies without level shift correction:
8 1 1 1.11153853 -0.49257226 -169.57527369
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00618683 0.00238510
Space S -0.13070956 0.03827069
Space P -0.35567588 0.07088274
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.1%
S 16.8% 20.3%
P 0.1% 55.3% 0.1%
Initialization: 1.5%
Other: 1.8%
Total CPU: 554.6 seconds
=====================================
gnormi= 1.00238510 gnorms= 0.03827069 gnormp= 0.07088274 gnorm= 1.11153853
ecorri= -0.00618683 ecorrs= -0.13070956 ecorrp= -0.35567588 ecorr= -0.52603382
Reference coefficients greater than 0.0500000
=============================================
22222220000220 0.9501090
22222220000/2\ -0.1558543
222222200002/\ -0.1474558
22222220000022 -0.0849149
22222220000202 -0.0657089
222222/00\02/\ 0.0652164
2222/22000\/2\ -0.0585797
222222/\000220 0.0526152
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 0.00238510 -0.00618682 0.51281944
Singles 0.03827069 -0.13070946 -0.27917781
Pairs 0.07088274 -0.35567583 -0.75967545
Total 1.11153853 -0.49257210 -0.52603382
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -169.08270143
Nuclear energy 71.28859313
Kinetic energy 169.51522118
One electron energy -371.87796532
Two electron energy 130.98063693
Virial quotient -1.00055166
Correlation energy -0.52603382
!RSPT2 STATE 1.1 Energy -169.608735253039
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment -1.43915472 0.00000000 -0.20233768
Dipole moment /Debye -3.65796644 0.00000000 -0.51429108
!RSPT expec <1.1|H|1.1> -169.573512951195
Correlation energy -0.54555590
!RSPT3 STATE 1.1 Energy -169.628257335843
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 RS3 MULTI INT RESTART
CPU TIMES * 11304.60 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 11436.95 SEC
DISK USED * 3.50 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -168.85614224
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.69D-03
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D+00 FXMAX= 0.33D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -11.77174333
Zeroth-order total energy: -107.65190960
First-order energy: -61.20423265
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.43 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.04080114 -0.01224034 -168.86838259 -0.01224034 -0.45567690 0.41D-01 0.63D-01 103.32
2 1 2 1.10771005 -0.49987786 -169.35602010 -0.48763752 -0.00111348 0.40D-03 0.15D-03 173.34
3 1 2 1.11032620 -0.50273024 -169.35887249 -0.00285239 -0.00150164 0.12D-04 0.22D-05 243.22
4 1 2 1.11055634 -0.50285101 -169.35899325 -0.00012076 -0.00004999 0.47D-06 0.11D-06 313.63
5 1 2 1.11059777 -0.50286552 -169.35900777 -0.00001452 -0.00004021 0.25D-07 0.49D-08 384.10
6 1 2 1.11060405 -0.50286756 -169.35900981 -0.00000204 -0.00000266 0.16D-08 0.32D-09 454.19
7 1 2 1.11060586 -0.50286806 -169.35901030 -0.00000049 -0.00000160 0.11D-09 0.21D-10 523.81
8 1 2 1.11060618 -0.50286814 -169.35901038 -0.00000008 -0.00000016 0.92D-11 0.17D-11 593.41
Energies without level shift correction:
8 1 2 1.11060618 -0.46968628 -169.32582852
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00846655 0.00355305
Space S -0.13896534 0.04233311
Space P -0.32225440 0.06472002
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.6%
S 15.5% 18.4%
P 0.1% 48.0% 0.1%
Initialization: 1.5%
Other: 1.7%
Total CPU: 593.4 seconds
=====================================
gnormi= 1.00355305 gnorms= 0.04233311 gnormp= 0.06472002 gnorm= 1.11060618
ecorri= -0.00846655 ecorrs= -0.13896534 ecorrp= -0.32225440 ecorr= -0.50286814
Reference coefficients greater than 0.0500000
=============================================
222222/\000220 0.9297759
222222/\0002/\ 0.1678822
222222200002/\ 0.1581292
222222/0\00220 0.1279910
222222/\000202 -0.0828916
2222220/0\0220 -0.0700646
22222/2\0002/\ -0.0698683
222222/\000022 -0.0613875
22222220000/2\ 0.0561333
22222//\0\0220 -0.0559735
22222202000220 -0.0518138
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00355305 -0.00846653 0.48473865
Singles 0.04233311 -0.13896525 -0.29756551
Pairs 0.06472002 -0.32225437 -0.69004127
Total 1.11060618 -0.46968615 -0.50286814
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.85614224
Nuclear energy 71.28859313
Kinetic energy 168.95148254
One electron energy -367.53983587
Two electron energy 126.89223236
Virial quotient -1.00241210
Correlation energy -0.50286814
!RSPT2 STATE 2.1 Energy -169.359010379593
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 1.56964240 0.00000000 0.36097236
Dipole moment /Debye 3.98963304 0.00000000 0.91750024
!RSPT expec <2.1|H|2.1> -169.325827236488
Correlation energy -0.52163507
!RSPT3 STATE 2.1 Energy -169.377777314549
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 RS3 RS3 MULTI INT RESTART
CPU TIMES * 13522.02 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 13675.30 SEC
DISK USED * 3.50 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -168.83491127
2 -168.85614224
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -12.08165840
Zeroth-order total energy: -107.96182467
First-order energy: -60.87308660
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.47 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.04049581 -0.01214874 -168.84706001 -0.01214874 -0.45201004 0.40D-01 0.62D-01 126.74
2 1 3 1.10636168 -0.49683368 -169.33174496 -0.48468494 -0.00114763 0.39D-03 0.15D-03 197.49
3 1 3 1.10930002 -0.49978203 -169.33469330 -0.00294835 -0.00148587 0.12D-04 0.22D-05 267.46
4 1 3 1.10953888 -0.49990502 -169.33481629 -0.00012299 -0.00005203 0.45D-06 0.11D-06 337.14
5 1 3 1.10958087 -0.49991967 -169.33483094 -0.00001465 -0.00003980 0.24D-07 0.48D-08 406.55
6 1 3 1.10958714 -0.49992171 -169.33483298 -0.00000203 -0.00000269 0.14D-08 0.31D-09 476.48
7 1 3 1.10958892 -0.49992219 -169.33483346 -0.00000048 -0.00000158 0.98D-10 0.19D-10 545.83
8 1 3 1.10958923 -0.49992226 -169.33483354 -0.00000008 -0.00000015 0.74D-11 0.15D-11 615.06
Energies without level shift correction:
8 1 3 1.10958923 -0.46704550 -169.30195677
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00879483 0.00370013
Space S -0.13868662 0.04204936
Space P -0.31956404 0.06383973
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.9%
S 14.9% 17.9%
P 0.1% 45.9% 0.1%
Initialization: 1.4%
Other: 1.7%
Total CPU: 615.1 seconds
=====================================
gnormi= 1.00370013 gnorms= 0.04204936 gnormp= 0.06383973 gnorm= 1.10958923
ecorri= -0.00879483 ecorrs= -0.13868662 ecorrp= -0.31956404 ecorr= -0.49992226
Reference coefficients greater than 0.0500000
=============================================
222222/0\00220 0.9525144
222222/0\002/\ 0.1251018
222222/\000220 -0.1050662
222222/0\00202 -0.0803702
22222200/\0220 -0.0727817
22222/20\002/\ -0.0692561
222222/0\00022 -0.0624142
222222200002/\ -0.0604514
222222/\0002/\ -0.0558563
22222//0\\0220 -0.0518764
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00370013 -0.00879482 0.48109428
Singles 0.04204936 -0.13868654 -0.29689831
Pairs 0.06383973 -0.31956401 -0.68411823
Total 1.10958923 -0.46704537 -0.49992226
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.83491127
Nuclear energy 71.28859313
Kinetic energy 168.89659300
One electron energy -367.11343483
Two electron energy 126.49000817
Virial quotient -1.00259473
Correlation energy -0.49992226
!RSPT2 STATE 3.1 Energy -169.334833535308
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.18238704 0.00000000 -0.43807788
Dipole moment /Debye 0.46358160 0.00000000 -1.11348291
!RSPT expec <3.1|H|3.1> -169.302750144807
Correlation energy -0.51910899
!RSPT3 STATE 3.1 Energy -169.354020258646
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 15754.53 2232.51 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01
REAL TIME * 15931.28 SEC
DISK USED * 3.50 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 4606 conf 9800 CSFs
N elec internal: 110003 conf 393624 CSFs
N-1 el internal: 127662 conf 786456 CSFs
N-2 el internal: 86225 conf 854618 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 4 ( 4 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 190 ( 124 66 )
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: 7
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -168.75925430
2 -168.85614224
3 -168.83491127
1 -169.08270143
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.31D-02
Number of N-2 electron functions: 196
Number of N-1 electron functions: 786456
Number of internal configurations: 197988
Number of singly external configurations: 74752296
Number of doubly external configurations: 1824054
Total number of contracted configurations: 76774338
Total number of uncontracted configurations: 8206902978
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D+00 FXMAX= 0.54D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 71.28859313
Core energy: -167.16875940
Zeroth-order valence energy: -8.25984585
Zeroth-order total energy: -104.14001212
First-order energy: -64.61924218
Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.52 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 4 1.06048204 -0.01814461 -168.77739891 -0.01814461 -0.52481479 0.60D-01 0.76D-01 170.29
2 1 4 1.13381883 -0.55611224 -169.31536654 -0.53796763 0.00503464 0.12D-02 0.60D-03 240.62
3 1 4 1.13182481 -0.55969716 -169.31895146 -0.00358492 -0.00313484 0.65D-04 0.16D-04 309.88
4 1 4 1.13224589 -0.55996856 -169.31922285 -0.00027140 0.00030882 0.38D-05 0.90D-06 379.63
5 1 4 1.13229467 -0.55999091 -169.31924521 -0.00002236 -0.00012562 0.31D-06 0.48D-07 449.94
6 1 4 1.13230018 -0.55999305 -169.31924734 -0.00000213 0.00001752 0.27D-07 0.35D-08 520.81
7 1 4 1.13230475 -0.55999448 -169.31924877 -0.00000143 -0.00000719 0.29D-08 0.27D-09 591.30
8 1 4 1.13230472 -0.55999445 -169.31924875 0.00000002 0.00000122 0.34D-09 0.24D-10 661.30
Energies without level shift correction:
8 1 4 1.13230472 -0.52030304 -169.27955733
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00777903 0.00351806
Space S -0.15643926 0.05658375
Space P -0.35608475 0.07220291
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 23.3%
S 13.9% 16.7%
P 0.1% 43.0% 0.1%
Initialization: 1.3%
Other: 1.6%
Total CPU: 661.3 seconds
=====================================
gnormi= 1.00351806 gnorms= 0.05658375 gnormp= 0.07220291 gnorm= 1.13230472
ecorri= -0.00777903 ecorrs= -0.15643926 ecorrp= -0.35608475 ecorr= -0.55999445
Reference coefficients greater than 0.0500000
=============================================
222222200002/\ 0.8716543
22222220000202 -0.2397728
222222/\000220 -0.1731988
222222/00\0220 0.1713600
22222220000220 0.1504979
22222220000/2\ 0.1499137
22222220000/\2 -0.1170664
22222220000022 0.1015519
222222/00\02/\ 0.0795001
2222/22000\220 -0.0613187
22222/200\0220 0.0593703
222222/00\0/2\ -0.0542730
222222/00\0/\2 -0.0523171
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00351806 -0.00777901 0.54324893
Singles 0.05658375 -0.15643883 -0.33674606
Pairs 0.07220291 -0.35608461 -0.76649732
Total 1.13230472 -0.52030245 -0.55999445
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -168.75925430
Nuclear energy 71.28859313
Kinetic energy 169.89964079
One electron energy -371.40625582
Two electron energy 130.79841394
Virial quotient -0.99658391
Correlation energy -0.55999445
!RSPT2 STATE 4.1 Energy -169.319248747818
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment -1.80283420 0.00000000 -0.65251160
Dipole moment /Debye -4.58234747 0.00000000 -1.65851905
!RSPT expec <4.1|H|4.1> -169.268618261799
Correlation energy -0.57675513
!RSPT3 STATE 4.1 Energy -169.336009428018
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 555.17 500 700 610 900 950 970 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 22.12 500 610 700 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 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 18034.16 2279.63 2232.51 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78
REAL TIME * 18233.17 SEC
DISK USED * 3.50 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -169.336009428018
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-169.33600943 -169.35402026 -169.37777731 -169.62825734 -169.34314017 -169.35497957 -169.37878411 -169.62905960
**********************************************************************************************************************************
Molpro calculation terminated
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