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CASPT3/Data/archive/imidazole_cas10pt3_avtz_S0min_sa8_7As.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1195275/molpro.h05j946KgD/
Global scratch directory : /state/partition1/1195275/molpro.h05j946KgD/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1195275/molpro.h05j946KgD/
id : irsamc
Nodes nprocs
compute-14-3.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
***,imidazole, CASPT3(8,10)/aug-cc-pVTZ 1A',1A''-7A'' calculation
memory,3000,m
file,2,imid_sa8cas10_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,18,6
closed,14,0
wf,36,1,0
wf,36,2,0
state,7
canonical
print,orbitals,civector}
{RS3,shift=0.3,maxiti=500
wf,36,1,0}
{RS3,shift=0.3,maxiti=500
wf,36,2,0}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,2}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,3}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,4}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,5}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,6}
{RS3,shift=0.3,maxiti=500
wf,36,2,0
state,1,7}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,1,0}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,3}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,4}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,5}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,6}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,36,2,0
state,1,7}
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 * imidazole, CASPT3(8,10)/aug-cc-pVTZ 1A',1A''-7A'' calculation
64 bit serial version DATE: 14-Jan-22 TIME: 11:32:22
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 3000 MW
Total memory per node: 3000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 3000.0 MW
Permanent file 2 imid_sa8cas10_avtz_as.wfu assigned. Implementation=df Size= 52.97 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_JOULE = 0.00000000
_PLANCK = 0.00000000
_ENULL = 0.00000000
_AMU2AU = 1822.88839000
_EV = 0.03674932
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_HERTZ = 0.00000000
_HZ = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 36.00000000
_PROGRAM = RS2
_DMX = -0.47123519
_DMY = -0.04758279
_EMP2 = -225.51582602
_ENERGR = -224.67331913
_ENERGU = -225.45341594
_ENERGY = -225.51582602
_ENERGY_METHOD = RS2
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -224.74826755
_ENUC = 163.50434972
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2140.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 07-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml
_PGROUP = Cs
_TIME = 16:48:17
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:8) = 4.34829277 4.34829277 4.34829277 4.34829277 4.34829277 4.34829277
4.34829277 4.34829277
_DMY_CC(1:8) = 1.58792733 1.58792733 1.58792733 1.58792733 1.58792733 1.58792733
1.58792733 1.58792733
_DMZ_CC(1:8) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000
_DMX_NUC(1:8) = -1.93371832 -1.93371832 -1.93371832 -1.93371832 -1.93371832 -1.93371832
-1.93371832 -1.93371832
_DMY_NUC(1:8) = -0.34786102 -0.34786102 -0.34786102 -0.34786102 -0.34786102 -0.34786102
-0.34786102 -0.34786102
_DMZ_NUC(1:8) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.16 0.02
REAL TIME * 0.64 SEC
DISK USED * 64.45 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 Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.416627950 2.060062590 0.000000000
2 C 6.00 -1.526183860 -1.623431630 0.000000000
3 C 6.00 1.041604710 -1.930074270 0.000000000
4 N 7.00 -1.903457640 0.949149560 0.000000000
5 N 7.00 2.242154430 0.380834310 0.000000000
6 H 1.00 0.655016340 4.077482780 0.000000000
7 H 1.00 -3.575005450 1.841031660 0.000000000
8 H 1.00 -3.063638940 -2.945591670 0.000000000
9 H 1.00 2.086739400 -3.670011020 0.000000000
Bond lengths in Bohr (Angstrom)
1-4 2.572338412 1-5 2.480394030 1-6 2.031455943 2-3 2.586033227 2-4 2.600097976
( 1.361222866) ( 1.312567995) ( 1.075000190) ( 1.368469850) ( 1.375912595)
2-8 2.027775948 3-5 2.604154008 3-9 2.029701065 4-7 1.894604381
( 1.073052820) ( 1.378058955) ( 1.074071549) ( 1.002581462)
Bond angles
1-4-2 107.24316525 1-4-7 126.33088261 1-5-3 105.15718727 2-3-5 110.64256282
2-3-9 127.80209393 2-4-7 126.42595214 3-2-4 105.15301289 3-2-8 132.49561598
4-1-5 111.80407178 4-1-6 122.32532943 4-2-8 122.35137114 5-1-6 125.87059879
5-3-9 121.55534326
NUCLEAR CHARGE: 36
NUMBER OF PRIMITIVE AOS: 443
NUMBER OF SYMMETRY AOS: 390
NUMBER OF CONTRACTIONS: 322 ( 214A' + 108A" )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
NUMBER OF OUTER CORE ORBITALS: 5 ( 5A' + 0A" )
NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" )
NUCLEAR REPULSION ENERGY 163.50434972
Eigenvalues of metric
1 0.688E-05 0.969E-05 0.181E-04 0.233E-04 0.384E-04 0.492E-04 0.515E-04 0.560E-04
2 0.427E-03 0.147E-02 0.239E-02 0.285E-02 0.313E-02 0.365E-02 0.416E-02 0.456E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
3591.897 MB (compressed) written to integral file ( 59.2%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 688174246. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288
Memory used in sort: 32.55 MW
SORT1 READ 758711591. AND WROTE 678541704. INTEGRALS IN 1952 RECORDS. CPU TIME: 8.05 SEC, REAL TIME: 11.81 SEC
SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.62 SEC, REAL TIME: 9.03 SEC
FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3233.11 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 46.56 46.40 0.02
REAL TIME * 56.59 SEC
DISK USED * 11.05 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: 14 ( 14 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
State symmetry 1
Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 6980 (22052 determinants, 44100 intermediate states)
State symmetry 2
Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
Number of states: 7
Number of CSFs: 6880 (22048 determinants, 44100 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.12500
Weight factors for state symmetry 2: 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
Number of orbital rotations: 4196 ( 56 closed/active, 2744 closed/virtual, 0 active/active, 1396 active/virtual )
Total number of variables: 180584
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 18 43 0 -224.74826755 -224.74826755 -0.00000000 0.00003416 0.00000000 0.00000002 0.98E-08 18.68
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.56E-08)
Final energy: -224.74826755
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99926
2.1 2.00000 0.00000 5 1 s 0.99893
3.1 2.00000 0.00000 1 1 s 1.00073
4.1 2.00000 0.00000 2 1 s 0.99956
5.1 2.00000 0.00000 3 1 s 0.99941
6.1 2.00000 0.00000 1 2 s 0.39254 2 2 s 0.29140 4 2 s 0.57301 5 2 s 0.38708
7.1 2.00000 0.00000 3 2 s 0.26536 4 2 s -0.55862 5 2 s 0.61683 7 1 s -0.25134
8.1 2.00000 0.00000 1 2 s -0.46015 2 2 s 0.56406 3 2 s 0.48620 4 1 py -0.26224
9.1 2.00000 0.00000 1 2 s -0.38704 2 2 s -0.30898 3 1 px 0.31125 4 1 px -0.44052
5 2 s 0.25688 5 1 py -0.27870 7 1 s 0.51373
10.1 2.00000 0.00000 1 1 px -0.36337 2 1 px 0.30967 3 2 s 0.45358 4 1 px 0.26089
4 1 py 0.37518 5 2 s -0.26337 9 1 s 0.32103
11.1 2.00000 0.00000 1 2 s -0.25878 1 1 py -0.31398 2 1 py 0.33360 4 1 px 0.34979
6 1 s -0.41033 7 1 s -0.30056 8 1 s -0.38345
12.1 2.00000 0.00000 2 1 px -0.52327 3 1 px 0.52515 4 1 px 0.27054 5 1 py -0.28801
7 1 s -0.37149 8 1 s 0.31232
13.1 2.00000 0.00000 1 1 px 0.26665 1 1 py 0.31726 2 1 py 0.47185 4 1 py -0.43675
6 1 s 0.38360 6 3 s -0.26047 8 1 s -0.54226 8 3 s 0.31885
14.1 2.00000 0.00000 1 1 py 0.44538 3 1 py 0.53876 5 1 py -0.40813 6 1 s 0.42364
6 3 s -0.29577 9 1 s -0.58100 9 3 s 0.37105
15.1 1.00000 0.00000 5 2 s 0.36045 5 5 s 0.25506 5 1 px 0.78834
16.1 1.00000 0.00000 1 4 s -0.51322 1 5 s -0.79122 1 3 py -0.30682 2 4 s -0.32932
2 5 s -0.55872 2 3 px 0.26539 2 4 px 0.31367 3 4 s -0.40429
3 5 s -0.68334 3 3 py 0.25301 6 3 s 0.77303 6 4 s 0.63358
7 4 s 0.49996 8 3 s 0.65286 8 4 s 0.76113 9 3 s 0.54641
9 4 s 0.63263
17.1 1.00000 0.00000 1 5 s -0.49035 1 4 px 0.78580 1 4 py 0.70595 2 5 s 1.14259
2 3 px 0.30328 2 3 py 0.26639 2 4 px 0.78467 2 4 py 1.33363
3 4 s -0.25346 3 5 s -1.62794 3 3 py 0.45745 3 4 px -0.58937
4 5 s -0.79529 4 4 px -0.27084 4 4 py 0.43328 5 5 s 0.32294
5 4 py -0.55941 6 4 s -1.17069 7 4 s -1.13927 8 3 s 0.74719
8 4 s 2.32201 9 3 s 0.45057 9 4 s 0.84877
18.1 1.00000 0.00000 1 4 s -0.25774 1 5 s 0.49542 1 3 py -0.58341 1 4 px -1.05069
1 4 py -1.17873 2 4 s -0.49921 2 5 s -2.70671 2 3 px -0.38587
2 4 px -0.33521 2 4 py -0.86958 3 5 s 1.13961 3 3 px -0.57564
3 3 py 0.36055 3 4 px -0.76581 3 4 py 0.99478 4 5 s -0.59540
4 4 px -0.43515 5 5 s -1.00803 5 4 py 0.36627 6 3 s 0.95420
6 4 s 2.44340 7 4 s -1.57308 8 4 s -0.94199 9 3 s 1.07900
9 4 s 1.63640
1.2 1.00000 0.00000 1 1 pz 0.36801 2 1 pz 0.30940 3 1 pz 0.25371 4 1 pz 0.53658
5 1 pz 0.31348
2.2 1.00000 0.00000 3 1 pz 0.32240 4 1 pz -0.56064 5 1 pz 0.59350
3.2 1.00000 0.00000 1 1 pz -0.47749 2 1 pz 0.55379 3 1 pz 0.48926
4.2 1.00000 0.00000 1 1 pz 0.76400 2 1 pz 0.43804 4 1 pz -0.45776 5 1 pz -0.48036
5.2 1.00000 0.00000 2 1 pz -0.70228 3 1 pz 0.80474 5 1 pz -0.55818
6.2 1.00000 0.00000 4 1 pz 1.30615 4 3 pz -1.01570
CI Coefficients of symmetry 1
=============================
2000 222000 0.95362528
2000 220200 -0.10950258
2000 220020 -0.10067139
2000 202200 -0.07824486
2000 2a2b00 0.06578168
2000 2b2a00 -0.06578168
2000 202020 -0.05957833
2000 2bbaa0 -0.05050471
2000 2aabb0 -0.05050471
Energy: -224.94306233
CI Coefficients of symmetry 2
=============================
20a0 22b000 0.06935338 -0.66069614 0.02536185 0.05974624 0.00793705 0.02239457 -0.00274403
20b0 22a000 -0.06935338 0.66069614 -0.02536185 -0.05974624 -0.00793705 -0.02239457 0.00274403
2a00 22b000 -0.64360038 -0.08012476 0.09767588 -0.11188768 0.01990931 -0.00352684 0.00025348
2b00 22a000 0.64360038 0.08012476 -0.09767588 0.11188768 -0.01990931 0.00352684 -0.00025348
b000 222a00 -0.00133111 0.00302725 0.00066520 0.00286923 -0.00067377 0.01628494 -0.64044635
a000 222b00 0.00133111 -0.00302725 -0.00066520 -0.00286923 0.00067377 -0.01628494 0.64044635
20a0 2b2000 -0.00750425 -0.00070615 0.16000777 0.08443755 -0.58024161 -0.23855952 -0.00531780
20b0 2a2000 0.00750425 0.00070615 -0.16000777 -0.08443755 0.58024161 0.23855952 0.00531780
200a 2b2000 0.00906871 -0.00254533 0.10808087 0.11342317 0.28068308 -0.56917767 -0.01493425
200b 2a2000 -0.00906871 0.00254533 -0.10808087 -0.11342317 -0.28068308 0.56917767 0.01493425
200a 22b000 0.14697944 -0.01607285 0.37622407 -0.52901785 0.02859528 -0.01509992 -0.00271036
200b 22a000 -0.14697944 0.01607285 -0.37622407 0.52901785 -0.02859528 0.01509992 0.00271036
2a00 2b2000 -0.00706706 -0.05994568 -0.49293293 -0.34928240 -0.09792329 -0.21682259 -0.00754280
2b00 2a2000 0.00706706 0.05994568 0.49293293 0.34928240 0.09792329 0.21682259 0.00754280
b000 2220a0 -0.00022472 0.00260912 0.00099021 0.00019486 0.00044632 0.00605315 -0.12973966
a000 2220b0 0.00022472 -0.00260912 -0.00099021 -0.00019486 -0.00044632 -0.00605315 0.12973966
a000 22b200 0.00003352 0.00098985 0.00000232 0.00046348 -0.00015186 0.00307707 -0.10948140
b000 22a200 -0.00003352 -0.00098985 -0.00000232 -0.00046348 0.00015186 -0.00307707 0.10948140
b000 22aab0 0.00047950 -0.00065182 0.00071971 -0.00153898 0.00026210 -0.00258420 0.10421884
a000 22bba0 0.00047950 -0.00065182 0.00071971 -0.00153898 0.00026210 -0.00258420 0.10421884
b000 220a20 0.00014966 -0.00042562 -0.00016432 -0.00040335 0.00011278 -0.00254741 0.10406719
a000 220b20 -0.00014966 0.00042562 0.00016432 0.00040335 -0.00011278 0.00254741 -0.10406719
a000 2b2200 0.00011858 -0.00033051 -0.00028897 -0.00047087 0.00031757 -0.00199802 0.10141852
b000 2a2200 -0.00011858 0.00033051 0.00028897 0.00047087 -0.00031757 0.00199802 -0.10141852
2b00 2ba0a0 0.08482937 0.00197944 0.02840747 0.04131130 0.00415437 0.02035294 -0.00029024
2a00 2ab0b0 0.08482937 0.00197944 0.02840747 0.04131130 0.00415437 0.02035294 -0.00029024
20a0 ba2b00 -0.00375307 0.01868577 -0.02182168 -0.01510425 0.07929079 0.03187430 0.00067610
20b0 ab2a00 -0.00375307 0.01868577 -0.02182168 -0.01510425 0.07929079 0.03187430 0.00067610
20a0 2ab0b0 -0.01874652 0.07866704 -0.01312586 -0.01762647 0.04722628 0.01407070 0.00098001
20b0 2ba0a0 -0.01874652 0.07866704 -0.01312586 -0.01762647 0.04722628 0.01407070 0.00098001
200a ba2b00 -0.00556727 -0.00019191 -0.02856541 0.00087810 -0.03955368 0.07741862 0.00175555
200b ab2a00 -0.00556727 -0.00019191 -0.02856541 0.00087810 -0.03955368 0.07741862 0.00175555
20a0 2b0020 0.00076924 -0.00329266 -0.02183797 -0.01236482 0.07700425 0.02968177 0.00063525
20b0 2a0020 -0.00076924 0.00329266 0.02183797 0.01236482 -0.07700425 -0.02968177 -0.00063525
b000 22aba0 -0.00028101 0.00045718 -0.00111150 0.00156199 -0.00040040 0.00168545 -0.07651430
a000 22bab0 -0.00028101 0.00045718 -0.00111150 0.00156199 -0.00040040 0.00168545 -0.07651430
200a 2b0020 -0.00041476 -0.00022610 -0.01221429 -0.01662959 -0.03800891 0.07474222 0.00182048
200b 2a0020 0.00041476 0.00022610 0.01221429 0.01662959 0.03800891 -0.07474222 -0.00182048
2b00 2200a0 -0.02579073 0.00087499 0.07161271 0.02139878 0.02014433 0.02287856 0.00115727
2a00 2200b0 0.02579073 -0.00087499 -0.07161271 -0.02139878 -0.02014433 -0.02287856 -0.00115727
20a0 2200b0 -0.00338977 0.03569120 0.01187726 0.00863220 -0.06959909 -0.03249971 -0.00050249
20b0 2200a0 0.00338977 -0.03569120 -0.01187726 -0.00863220 0.06959909 0.03249971 0.00050249
2a00 2b0020 -0.00196450 0.00673972 0.06584490 0.04616850 0.01075878 0.02856408 0.00080657
2b00 2a0020 0.00196450 -0.00673972 -0.06584490 -0.04616850 -0.01075878 -0.02856408 -0.00080657
20b0 2a0200 -0.00057229 -0.01209697 0.01573895 0.00886380 -0.06550122 -0.02964066 -0.00069759
20a0 2b0200 0.00057229 0.01209697 -0.01573895 -0.00886380 0.06550122 0.02964066 0.00069759
2a00 ba2b00 0.02108797 0.00715187 0.06546581 0.05294328 0.01350088 0.02779225 0.00135439
2b00 ab2a00 0.02108797 0.00715187 0.06546581 0.05294328 0.01350088 0.02779225 0.00135439
20a0 b2ab00 0.00717753 -0.06539369 -0.00201133 0.00069596 0.02462894 0.01426243 -0.00023241
20b0 a2ba00 0.00717753 -0.06539369 -0.00201133 0.00069596 0.02462894 0.01426243 -0.00023241
2a00 b2ab00 -0.06490815 -0.00608554 0.02678708 0.00582559 0.00727995 0.00940457 0.00054643
2b00 a2ba00 -0.06490815 -0.00608554 0.02678708 0.00582559 0.00727995 0.00940457 0.00054643
200a 2b0200 -0.00343598 0.00011258 -0.01924914 -0.00278689 -0.03018768 0.06419897 0.00179517
200b 2a0200 0.00343598 -0.00011258 0.01924914 0.00278689 0.03018768 -0.06419897 -0.00179517
20b0 2020a0 -0.00752882 0.04344915 0.01114982 0.00224363 -0.06311919 -0.03076027 -0.00035625
20a0 2020b0 0.00752882 -0.04344915 -0.01114982 -0.00224363 0.06311919 0.03076027 0.00035625
200a 2200b0 0.00610357 0.00709946 -0.01049901 0.04858657 0.02865736 -0.06195941 -0.00162410
200b 2200a0 -0.00610357 -0.00709946 0.01049901 -0.04858657 -0.02865736 0.06195941 0.00162410
200a 2ab0b0 -0.02094762 0.00037231 -0.05626901 0.06047897 -0.02804706 0.04830451 0.00145484
200b 2ba0a0 -0.02094762 0.00037231 -0.05626901 0.06047897 -0.02804706 0.04830451 0.00145484
20a0 20b200 -0.00504435 0.06017886 -0.00589447 -0.00571000 0.00777884 0.00109266 0.00026255
20b0 20a200 0.00504435 -0.06017886 0.00589447 0.00571000 -0.00777884 -0.00109266 -0.00026255
2a00 20b200 0.05872242 0.00985441 -0.00054167 0.01523117 -0.00023923 0.00229621 0.00036837
2b00 20a200 -0.05872242 -0.00985441 0.00054167 -0.01523117 0.00023923 -0.00229621 -0.00036837
2a00 2ba0b0 -0.05843610 -0.00943688 -0.02823109 -0.03192476 -0.00463736 -0.00560180 0.00064404
2b00 2ab0a0 -0.05843610 -0.00943688 -0.02823109 -0.03192476 -0.00463736 -0.00560180 0.00064404
200a 2020b0 0.00995238 -0.00156054 0.01306770 -0.04851574 -0.02567212 0.05743033 0.00092893
200b 2020a0 -0.00995238 0.00156054 -0.01306770 0.04851574 0.02567212 -0.05743033 -0.00092893
20a0 2ba0b0 0.00691674 -0.05667386 0.01446201 0.01136631 -0.03627444 -0.00608113 -0.00059197
20b0 2ab0a0 0.00691674 -0.05667386 0.01446201 0.01136631 -0.03627444 -0.00608113 -0.00059197
2a00 2020b0 -0.04390723 0.00319840 0.05661327 0.02916787 0.01818480 0.02364678 0.00092845
2b00 2020a0 0.04390723 -0.00319840 -0.05661327 -0.02916787 -0.01818480 -0.02364678 -0.00092845
200a b2ab00 0.01735194 -0.00339488 0.03250668 -0.05625482 -0.00656918 0.02091354 0.00039511
200b a2ba00 0.01735194 -0.00339488 0.03250668 -0.05625482 -0.00656918 0.02091354 0.00039511
b000 2a2ab0 -0.00008637 0.00015329 0.00035537 0.00025758 0.00009257 0.00060711 -0.05529848
a000 2b2ba0 -0.00008637 0.00015329 0.00035537 0.00025758 0.00009257 0.00060711 -0.05529848
2a00 a2bb00 0.05466384 0.00274967 -0.01731852 -0.00783439 -0.00437913 -0.00506452 -0.00030213
2b00 b2aa00 0.05466384 0.00274967 -0.01731852 -0.00783439 -0.00437913 -0.00506452 -0.00030213
b000 a22200 -0.00009729 0.00028125 -0.00019065 0.00034595 -0.00011617 0.00151516 -0.05354376
a000 b22200 0.00009729 -0.00028125 0.00019065 -0.00034595 0.00011617 -0.00151516 0.05354376
20b0 2baa00 0.01659024 -0.00271129 -0.01904596 -0.00569443 0.05315411 0.02152372 -0.00008555
20a0 2abb00 0.01659024 -0.00271129 -0.01904596 -0.00569443 0.05315411 0.02152372 -0.00008555
2b00 20a020 -0.05304643 -0.00322521 0.01025780 -0.00580402 0.00266956 -0.00024269 0.00032155
2a00 20b020 0.05304643 0.00322521 -0.01025780 0.00580402 -0.00266956 0.00024269 -0.00032155
20a0 20b020 -0.00795518 0.05224791 -0.00046925 -0.00477349 -0.00372956 -0.00352116 0.00025990
20b0 20a020 0.00795518 -0.05224791 0.00046925 0.00477349 0.00372956 0.00352116 -0.00025990
2b00 2a0200 -0.01202297 -0.00913843 -0.05200736 -0.04028767 -0.01471298 -0.02561440 -0.00112420
2a00 2b0200 0.01202297 0.00913843 0.05200736 0.04028767 0.01471298 0.02561440 0.00112420
200a 2abb00 0.01415472 0.00142636 -0.01115849 -0.01397828 -0.02701124 0.05172105 0.00028787
200b 2baa00 0.01415472 0.00142636 -0.01115849 -0.01397828 -0.02701124 0.05172105 0.00028787
2a00 202b00 -0.05031514 0.00041545 0.01654397 0.00279496 0.00001311 -0.00315006 -0.00074671
2b00 202a00 0.05031514 -0.00041545 -0.01654397 -0.00279496 -0.00001311 0.00315006 0.00074671
b000 2b2aa0 0.00013464 -0.00007105 0.00010079 -0.00023535 0.00008119 -0.00099551 0.05006594
a000 2a2bb0 0.00013464 -0.00007105 0.00010079 -0.00023535 0.00008119 -0.00099551 0.05006594
Energy: -224.77017844 -224.74340628 -224.73434064 -224.73229567 -224.69714790 -224.69238998 -224.67331913
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -224.943062327835
Nuclear energy 163.50434972
Kinetic energy 225.42911909
One electron energy -629.83925364
Two electron energy 241.39184159
Virial ratio 1.99784386
!MCSCF STATE 1.1 Dipole moment -1.48920342 0.19561381 0.00000000
Dipole moment /Debye -3.78492962 0.49716816 0.00000000
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -224.770178438101
Nuclear energy 163.50434972
Kinetic energy 224.47047955
One electron energy -623.43266855
Two electron energy 235.15814039
Virial ratio 2.00133514
!MCSCF STATE 1.2 Dipole moment 2.40336957 -1.28043507 0.00000000
Dipole moment /Debye 6.10835603 -3.25432817 0.00000000
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -224.743406284074
Nuclear energy 163.50434972
Kinetic energy 224.41146270
One electron energy -622.66515933
Two electron energy 234.41740332
Virial ratio 2.00147917
!MCSCF STATE 2.2 Dipole moment 0.70558588 1.59092625 0.00000000
Dipole moment /Debye 1.79330297 4.04346634 0.00000000
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -224.734340635569
Nuclear energy 163.50434972
Kinetic energy 224.45563421
One electron energy -623.01474103
Two electron energy 234.77605067
Virial ratio 2.00124170
!MCSCF STATE 3.2 Dipole moment 0.96053579 -1.70342585 0.00000000
Dipole moment /Debye 2.44127856 -4.32939308 0.00000000
Results for state 4.2
=====================
!MCSCF STATE 4.2 Energy -224.732295673561
Nuclear energy 163.50434972
Kinetic energy 224.43036298
One electron energy -622.86389533
Two electron energy 234.62724993
Virial ratio 2.00134533
!MCSCF STATE 4.2 Dipole moment -0.08806780 -1.81049172 0.00000000
Dipole moment /Debye -0.22383136 -4.60150954 0.00000000
Results for state 5.2
=====================
!MCSCF STATE 5.2 Energy -224.697147899997
Nuclear energy 163.50434972
Kinetic energy 224.40984809
One electron energy -622.28236058
Two electron energy 234.08086296
Virial ratio 2.00128025
!MCSCF STATE 5.2 Dipole moment 1.30315782 0.80111056 0.00000000
Dipole moment /Debye 3.31207985 2.03608659 0.00000000
Results for state 6.2
=====================
!MCSCF STATE 6.2 Energy -224.692389975991
Nuclear energy 163.50434972
Kinetic energy 224.40083163
One electron energy -622.48061987
Two electron energy 234.28388018
Virial ratio 2.00129927
!MCSCF STATE 6.2 Dipole moment -2.20664272 1.39871545 0.00000000
Dipole moment /Debye -5.60835900 3.55494722 0.00000000
Results for state 7.2
=====================
!MCSCF STATE 7.2 Energy -224.673319127742
Nuclear energy 163.50434972
Kinetic energy 225.61599946
One electron energy -629.60105106
Two electron energy 241.42338221
Virial ratio 1.99582175
!MCSCF STATE 7.2 Dipole moment -0.36916285 -0.06276487 0.00000000
Dipole moment /Debye -0.93825692 -0.15952195 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMX|1.1> -1.489203416480 au = -3.784929619258 Debye
!MCSCF expec <1.2|DMX|1.2> 2.403369570733 au = 6.108356033583 Debye
!MCSCF expec <2.2|DMX|2.2> 0.705585882505 au = 1.793302967257 Debye
!MCSCF expec <3.2|DMX|3.2> 0.960535793063 au = 2.441278560933 Debye
!MCSCF expec <4.2|DMX|4.2> -0.088067800635 au = -0.223831360739 Debye
!MCSCF expec <5.2|DMX|5.2> 1.303157820898 au = 3.312079854438 Debye
!MCSCF expec <6.2|DMX|6.2> -2.206642719067 au = -5.608359001927 Debye
!MCSCF expec <7.2|DMX|7.2> -0.369162851578 au = -0.938256920313 Debye
!MCSCF expec <1.1|DMY|1.1> 0.195613813186 au = 0.497168155317 Debye
!MCSCF expec <1.2|DMY|1.2> -1.280435071039 au = -3.254328167852 Debye
!MCSCF expec <2.2|DMY|2.2> 1.590926251164 au = 4.043466341434 Debye
!MCSCF expec <3.2|DMY|3.2> -1.703425853772 au = -4.329393081429 Debye
!MCSCF expec <4.2|DMY|4.2> -1.810491719012 au = -4.601509543206 Debye
!MCSCF expec <5.2|DMY|5.2> 0.801110563766 au = 2.036086586655 Debye
!MCSCF expec <6.2|DMY|6.2> 1.398715451930 au = 3.554947218315 Debye
!MCSCF expec <7.2|DMY|7.2> -0.062764873703 au = -0.159521947706 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|1.2> 0.041007045342 au = 0.104222686301 Debye
!MCSCF trans <1.1|DMZ|2.2> 0.328705306733 au = 0.835430833486 Debye
!MCSCF trans <1.1|DMZ|3.2> -0.142147739850 au = -0.361279852647 Debye
!MCSCF trans <1.1|DMZ|4.2> -0.120055455071 au = -0.305130543498 Debye
!MCSCF trans <1.1|DMZ|5.2> -0.012030939721 au = -0.030577595776 Debye
!MCSCF trans <1.1|DMZ|6.2> 0.248796610529 au = 0.632336489388 Debye
!MCSCF trans <1.1|DMZ|7.2> 0.263865360128 au = 0.670634921995 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.72245 4 1 s 0.99926
2.1 2.00000 -15.65517 5 1 s 0.99893
3.1 2.00000 -11.37268 1 1 s 1.00073
4.1 2.00000 -11.35221 2 1 s 0.99956
5.1 2.00000 -11.33758 3 1 s 0.99941
6.1 2.00000 -1.43967 1 2 s 0.39254 2 2 s 0.29140 4 2 s 0.57301 5 2 s 0.38708
7.1 2.00000 -1.26356 3 2 s 0.26536 4 2 s -0.55862 5 2 s 0.61683 7 1 s -0.25134
8.1 2.00000 -1.09761 1 2 s -0.46015 2 2 s 0.56406 3 2 s 0.48620 4 1 py -0.26224
9.1 2.00000 -0.91862 1 2 s -0.38704 2 2 s -0.30898 3 1 px 0.31125 4 1 px -0.44052
5 2 s 0.25688 5 1 py -0.27870 7 1 s 0.51373
10.1 2.00000 -0.88882 1 1 px -0.36337 2 1 px 0.30967 3 2 s 0.45358 4 1 px 0.26089
4 1 py 0.37518 5 2 s -0.26337 9 1 s 0.32103
11.1 2.00000 -0.83830 1 2 s -0.25878 1 1 py -0.31398 2 1 py 0.33360 4 1 px 0.34979
6 1 s -0.41033 7 1 s -0.30056 8 1 s -0.38345
12.1 2.00000 -0.69658 2 1 px -0.52327 3 1 px 0.52515 4 1 px 0.27054 5 1 py -0.28801
7 1 s -0.37149 8 1 s 0.31232
13.1 2.00000 -0.68331 1 1 px 0.26665 1 1 py 0.31726 2 1 py 0.47185 4 1 py -0.43675
6 1 s 0.38360 6 3 s -0.26047 8 1 s -0.54226 8 3 s 0.31885
14.1 2.00000 -0.65757 1 1 py 0.44538 3 1 py 0.53876 5 1 py -0.40813 6 1 s 0.42364
6 3 s -0.29577 9 1 s -0.58100 9 3 s 0.37105
15.1 1.87235 -0.52062 5 2 s 0.36045 5 5 s 0.25506 5 1 px 0.78834
16.1 0.25060 0.00302 1 4 s -0.51322 1 5 s -0.79122 1 3 py -0.30682 2 4 s -0.32932
2 5 s -0.55872 2 3 px 0.26539 2 4 px 0.31367 3 4 s -0.40429
3 5 s -0.68334 3 3 py 0.25301 6 3 s 0.77303 6 4 s 0.63358
7 4 s 0.49996 8 3 s 0.65286 8 4 s 0.76113 9 3 s 0.54641
9 4 s 0.63263
17.1 0.24983 0.02151 1 5 s -0.49035 1 4 px 0.78580 1 4 py 0.70595 2 5 s 1.14259
2 3 px 0.30328 2 3 py 0.26639 2 4 px 0.78467 2 4 py 1.33363
3 4 s -0.25346 3 5 s -1.62794 3 3 py 0.45745 3 4 px -0.58937
4 5 s -0.79529 4 4 px -0.27084 4 4 py 0.43328 5 5 s 0.32294
5 4 py -0.55941 6 4 s -1.17069 7 4 s -1.13927 8 3 s 0.74719
8 4 s 2.32201 9 3 s 0.45057 9 4 s 0.84877
18.1 0.25024 0.02783 1 4 s -0.25774 1 5 s 0.49542 1 3 py -0.58341 1 4 px -1.05069
1 4 py -1.17873 2 4 s -0.49921 2 5 s -2.70671 2 3 px -0.38587
2 4 px -0.33521 2 4 py -0.86958 3 5 s 1.13961 3 3 px -0.57564
3 3 py 0.36055 3 4 px -0.76581 3 4 py 0.99478 4 5 s -0.59540
4 4 px -0.43515 5 5 s -1.00803 5 4 py 0.36627 6 3 s 0.95420
6 4 s 2.44340 7 4 s -1.57308 8 4 s -0.94199 9 3 s 1.07900
9 4 s 1.63640
1.2 1.94374 -0.66131 1 1 pz 0.36801 2 1 pz 0.30940 3 1 pz 0.25371 4 1 pz 0.53658
5 1 pz 0.31348
2.2 1.57565 -0.42876 3 1 pz 0.32240 4 1 pz -0.56064 5 1 pz 0.59350
3.2 1.55042 -0.34348 1 1 pz -0.47749 2 1 pz 0.55379 3 1 pz 0.48926
4.2 0.20308 0.09543 1 1 pz 0.76400 2 1 pz 0.43804 4 1 pz -0.45776 5 1 pz -0.48036
5.2 0.09339 0.18216 2 1 pz -0.70228 3 1 pz 0.80474 5 1 pz -0.55818
6.2 0.01070 0.66912 4 1 pz 1.30615 4 3 pz -1.01570
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2000 222000 0.95362528
2000 220200 -0.10950258
2000 220020 -0.10067139
2000 202200 -0.07824486
2000 2a2b00 0.06578168
2000 2b2a00 -0.06578168
2000 202020 -0.05957833
2000 2bbaa0 -0.05050471
2000 2aabb0 -0.05050471
Energy: -224.94306233
CI Coefficients of symmetry 2
=============================
20a0 22b000 0.06935338 -0.66069614 0.02536186 0.05974624 0.00793705 0.02239457 -0.00274403
20b0 22a000 -0.06935338 0.66069614 -0.02536186 -0.05974624 -0.00793705 -0.02239457 0.00274403
2a00 22b000 -0.64360038 -0.08012476 0.09767588 -0.11188768 0.01990931 -0.00352684 0.00025348
2b00 22a000 0.64360038 0.08012476 -0.09767588 0.11188768 -0.01990931 0.00352684 -0.00025348
b000 222a00 -0.00133111 0.00302725 0.00066520 0.00286923 -0.00067377 0.01628494 -0.64044635
a000 222b00 0.00133111 -0.00302725 -0.00066520 -0.00286923 0.00067377 -0.01628494 0.64044635
20a0 2b2000 -0.00750425 -0.00070615 0.16000777 0.08443755 -0.58024161 -0.23855952 -0.00531780
20b0 2a2000 0.00750425 0.00070615 -0.16000777 -0.08443755 0.58024161 0.23855952 0.00531780
200a 2b2000 0.00906871 -0.00254533 0.10808087 0.11342317 0.28068308 -0.56917767 -0.01493425
200b 2a2000 -0.00906871 0.00254533 -0.10808087 -0.11342317 -0.28068308 0.56917767 0.01493425
200a 22b000 0.14697944 -0.01607285 0.37622407 -0.52901785 0.02859528 -0.01509992 -0.00271036
200b 22a000 -0.14697944 0.01607285 -0.37622407 0.52901785 -0.02859528 0.01509992 0.00271036
2a00 2b2000 -0.00706706 -0.05994569 -0.49293293 -0.34928240 -0.09792329 -0.21682259 -0.00754280
2b00 2a2000 0.00706706 0.05994569 0.49293293 0.34928240 0.09792329 0.21682259 0.00754280
b000 2220a0 -0.00022472 0.00260912 0.00099021 0.00019486 0.00044632 0.00605315 -0.12973965
a000 2220b0 0.00022472 -0.00260912 -0.00099021 -0.00019486 -0.00044632 -0.00605315 0.12973965
a000 22b200 0.00003352 0.00098985 0.00000232 0.00046348 -0.00015186 0.00307707 -0.10948140
b000 22a200 -0.00003352 -0.00098985 -0.00000232 -0.00046348 0.00015186 -0.00307707 0.10948140
b000 22aab0 0.00047950 -0.00065182 0.00071971 -0.00153898 0.00026210 -0.00258420 0.10421884
a000 22bba0 0.00047950 -0.00065182 0.00071971 -0.00153898 0.00026210 -0.00258420 0.10421884
b000 220a20 0.00014966 -0.00042562 -0.00016432 -0.00040335 0.00011278 -0.00254741 0.10406719
a000 220b20 -0.00014966 0.00042562 0.00016432 0.00040335 -0.00011278 0.00254741 -0.10406719
a000 2b2200 0.00011858 -0.00033051 -0.00028897 -0.00047087 0.00031757 -0.00199802 0.10141852
b000 2a2200 -0.00011858 0.00033051 0.00028897 0.00047087 -0.00031757 0.00199802 -0.10141852
2b00 2ba0a0 0.08482937 0.00197944 0.02840747 0.04131130 0.00415437 0.02035294 -0.00029024
2a00 2ab0b0 0.08482937 0.00197944 0.02840747 0.04131130 0.00415437 0.02035294 -0.00029024
20a0 ba2b00 -0.00375307 0.01868577 -0.02182168 -0.01510425 0.07929079 0.03187430 0.00067610
20b0 ab2a00 -0.00375307 0.01868577 -0.02182168 -0.01510425 0.07929079 0.03187430 0.00067610
20a0 2ab0b0 -0.01874652 0.07866704 -0.01312586 -0.01762647 0.04722628 0.01407070 0.00098001
20b0 2ba0a0 -0.01874652 0.07866704 -0.01312586 -0.01762647 0.04722628 0.01407070 0.00098001
200a ba2b00 -0.00556727 -0.00019191 -0.02856541 0.00087810 -0.03955368 0.07741862 0.00175555
200b ab2a00 -0.00556727 -0.00019191 -0.02856541 0.00087810 -0.03955368 0.07741862 0.00175555
20a0 2b0020 0.00076924 -0.00329266 -0.02183797 -0.01236482 0.07700425 0.02968177 0.00063525
20b0 2a0020 -0.00076924 0.00329266 0.02183797 0.01236482 -0.07700425 -0.02968177 -0.00063525
b000 22aba0 -0.00028101 0.00045718 -0.00111150 0.00156199 -0.00040040 0.00168545 -0.07651430
a000 22bab0 -0.00028101 0.00045718 -0.00111150 0.00156199 -0.00040040 0.00168545 -0.07651430
200a 2b0020 -0.00041476 -0.00022610 -0.01221429 -0.01662959 -0.03800891 0.07474222 0.00182048
200b 2a0020 0.00041476 0.00022610 0.01221429 0.01662959 0.03800891 -0.07474222 -0.00182048
2b00 2200a0 -0.02579073 0.00087499 0.07161271 0.02139878 0.02014433 0.02287856 0.00115727
2a00 2200b0 0.02579073 -0.00087499 -0.07161271 -0.02139878 -0.02014433 -0.02287856 -0.00115727
20a0 2200b0 -0.00338977 0.03569120 0.01187726 0.00863220 -0.06959909 -0.03249971 -0.00050249
20b0 2200a0 0.00338977 -0.03569120 -0.01187726 -0.00863220 0.06959909 0.03249971 0.00050249
2a00 2b0020 -0.00196450 0.00673972 0.06584490 0.04616850 0.01075878 0.02856408 0.00080657
2b00 2a0020 0.00196450 -0.00673972 -0.06584490 -0.04616850 -0.01075878 -0.02856408 -0.00080657
20b0 2a0200 -0.00057229 -0.01209697 0.01573895 0.00886380 -0.06550122 -0.02964066 -0.00069759
20a0 2b0200 0.00057229 0.01209697 -0.01573895 -0.00886380 0.06550122 0.02964066 0.00069759
2a00 ba2b00 0.02108797 0.00715187 0.06546581 0.05294328 0.01350088 0.02779225 0.00135439
2b00 ab2a00 0.02108797 0.00715187 0.06546581 0.05294328 0.01350088 0.02779225 0.00135439
20a0 b2ab00 0.00717753 -0.06539369 -0.00201133 0.00069596 0.02462894 0.01426243 -0.00023241
20b0 a2ba00 0.00717753 -0.06539369 -0.00201133 0.00069596 0.02462894 0.01426243 -0.00023241
2a00 b2ab00 -0.06490815 -0.00608554 0.02678708 0.00582559 0.00727995 0.00940457 0.00054643
2b00 a2ba00 -0.06490815 -0.00608554 0.02678708 0.00582559 0.00727995 0.00940457 0.00054643
200a 2b0200 -0.00343598 0.00011258 -0.01924914 -0.00278689 -0.03018768 0.06419897 0.00179517
200b 2a0200 0.00343598 -0.00011258 0.01924914 0.00278689 0.03018768 -0.06419897 -0.00179517
20b0 2020a0 -0.00752882 0.04344915 0.01114982 0.00224363 -0.06311919 -0.03076027 -0.00035625
20a0 2020b0 0.00752882 -0.04344915 -0.01114982 -0.00224363 0.06311919 0.03076027 0.00035625
200a 2200b0 0.00610357 0.00709946 -0.01049901 0.04858657 0.02865736 -0.06195941 -0.00162410
200b 2200a0 -0.00610357 -0.00709946 0.01049901 -0.04858657 -0.02865736 0.06195941 0.00162410
200a 2ab0b0 -0.02094762 0.00037231 -0.05626901 0.06047897 -0.02804706 0.04830451 0.00145484
200b 2ba0a0 -0.02094762 0.00037231 -0.05626901 0.06047897 -0.02804706 0.04830451 0.00145484
20a0 20b200 -0.00504435 0.06017886 -0.00589447 -0.00571000 0.00777884 0.00109266 0.00026255
20b0 20a200 0.00504435 -0.06017886 0.00589447 0.00571000 -0.00777884 -0.00109266 -0.00026255
2a00 20b200 0.05872242 0.00985441 -0.00054167 0.01523117 -0.00023923 0.00229621 0.00036837
2b00 20a200 -0.05872242 -0.00985441 0.00054167 -0.01523117 0.00023923 -0.00229621 -0.00036837
2a00 2ba0b0 -0.05843610 -0.00943688 -0.02823109 -0.03192476 -0.00463736 -0.00560180 0.00064404
2b00 2ab0a0 -0.05843610 -0.00943688 -0.02823109 -0.03192476 -0.00463736 -0.00560180 0.00064404
200a 2020b0 0.00995238 -0.00156054 0.01306770 -0.04851574 -0.02567212 0.05743033 0.00092893
200b 2020a0 -0.00995238 0.00156054 -0.01306770 0.04851574 0.02567212 -0.05743033 -0.00092893
20a0 2ba0b0 0.00691674 -0.05667386 0.01446201 0.01136631 -0.03627444 -0.00608113 -0.00059197
20b0 2ab0a0 0.00691674 -0.05667386 0.01446201 0.01136631 -0.03627444 -0.00608113 -0.00059197
2a00 2020b0 -0.04390723 0.00319840 0.05661327 0.02916787 0.01818480 0.02364678 0.00092845
2b00 2020a0 0.04390723 -0.00319840 -0.05661327 -0.02916787 -0.01818480 -0.02364678 -0.00092845
200a b2ab00 0.01735194 -0.00339488 0.03250668 -0.05625482 -0.00656918 0.02091354 0.00039511
200b a2ba00 0.01735194 -0.00339488 0.03250668 -0.05625482 -0.00656918 0.02091354 0.00039511
b000 2a2ab0 -0.00008637 0.00015329 0.00035537 0.00025758 0.00009257 0.00060711 -0.05529848
a000 2b2ba0 -0.00008637 0.00015329 0.00035537 0.00025758 0.00009257 0.00060711 -0.05529848
2a00 a2bb00 0.05466384 0.00274967 -0.01731852 -0.00783439 -0.00437913 -0.00506452 -0.00030213
2b00 b2aa00 0.05466384 0.00274967 -0.01731852 -0.00783439 -0.00437913 -0.00506452 -0.00030213
b000 a22200 -0.00009729 0.00028125 -0.00019065 0.00034595 -0.00011617 0.00151516 -0.05354376
a000 b22200 0.00009729 -0.00028125 0.00019065 -0.00034595 0.00011617 -0.00151516 0.05354376
20b0 2baa00 0.01659024 -0.00271128 -0.01904596 -0.00569443 0.05315411 0.02152372 -0.00008555
20a0 2abb00 0.01659024 -0.00271128 -0.01904596 -0.00569443 0.05315411 0.02152372 -0.00008555
2b00 20a020 -0.05304643 -0.00322521 0.01025780 -0.00580402 0.00266956 -0.00024269 0.00032155
2a00 20b020 0.05304643 0.00322521 -0.01025780 0.00580402 -0.00266956 0.00024269 -0.00032155
20a0 20b020 -0.00795518 0.05224791 -0.00046925 -0.00477349 -0.00372956 -0.00352116 0.00025990
20b0 20a020 0.00795518 -0.05224791 0.00046925 0.00477349 0.00372956 0.00352116 -0.00025990
2a00 2b0200 0.01202297 0.00913843 0.05200736 0.04028767 0.01471298 0.02561440 0.00112420
2b00 2a0200 -0.01202297 -0.00913843 -0.05200736 -0.04028767 -0.01471298 -0.02561440 -0.00112420
200a 2abb00 0.01415472 0.00142636 -0.01115849 -0.01397828 -0.02701124 0.05172105 0.00028787
200b 2baa00 0.01415472 0.00142636 -0.01115849 -0.01397828 -0.02701124 0.05172105 0.00028787
2a00 202b00 -0.05031514 0.00041545 0.01654397 0.00279496 0.00001311 -0.00315006 -0.00074671
2b00 202a00 0.05031514 -0.00041545 -0.01654397 -0.00279496 -0.00001311 0.00315006 0.00074671
b000 2b2aa0 0.00013464 -0.00007105 0.00010079 -0.00023535 0.00008119 -0.00099551 0.05006594
a000 2a2bb0 0.00013464 -0.00007105 0.00010079 -0.00023535 0.00008119 -0.00099551 0.05006594
Energy: -224.77017844 -224.74340628 -224.73434064 -224.73229567 -224.69714790 -224.69238998 -224.67331913
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 70.83 24.26 46.40 0.02
REAL TIME * 86.48 SEC
DISK USED * 11.05 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3421 conf 6980 CSFs
N elec internal: 484800 conf 2205720 CSFs
N-1 el internal: 441375 conf 3283830 CSFs
N-2 el internal: 199455 conf 2269530 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 7.80 sec, npass= 1 Memory used: 10.84 MW
Number of p-space configurations: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -224.94306233
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.58D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3283830
Number of internal configurations: 1104800
Number of singly external configurations: 489209360
Number of doubly external configurations: 8125633
Total number of contracted configurations: 498439793
Total number of uncontracted configurations:55040032950
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.28D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -17.60303544
Zeroth-order total energy: -119.27267108
First-order energy: -105.67039125
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.64 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10549418 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 1.07638858 -0.02291657 -224.96597890 -0.02291657 -0.80690265 0.76D-01 0.15D+00 505.45
2 1 1 1.22000187 -0.83900092 -225.78206325 -0.81608435 0.00914415 0.12D-02 0.11D-02 1736.86
3 1 1 1.20679538 -0.83933568 -225.78239801 -0.00033476 -0.00254268 0.47D-04 0.21D-04 2970.81
4 1 1 1.20780252 -0.83974503 -225.78280736 -0.00040935 0.00035571 0.17D-05 0.11D-05 4208.35
5 1 1 1.20770958 -0.83972143 -225.78278376 0.00002360 -0.00007971 0.10D-06 0.41D-07 5456.80
6 1 1 1.20772402 -0.83972602 -225.78278835 -0.00000459 0.00001433 0.46D-08 0.33D-08 6708.93
7 1 1 1.20772240 -0.83972551 -225.78278784 0.00000052 -0.00000346 0.35D-09 0.15D-09 7946.69
8 1 1 1.20772273 -0.83972562 -225.78278794 -0.00000011 0.00000071 0.18D-10 0.15D-10 9177.58
Energies without level shift correction:
8 1 1 1.20772273 -0.77740880 -225.72047112
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00526638 0.00264217
Space S -0.16606278 0.06600985
Space P -0.60607964 0.13907071
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.0%
S 10.3% 8.0%
P 0.0% 76.1% 0.1%
Initialization: 0.7%
Other: 0.7%
Total CPU: 9177.6 seconds
=====================================
gnormi= 1.00264217 gnorms= 0.06600985 gnormp= 0.13907071 gnorm= 1.20772273
ecorri= -0.00526638 ecorrs= -0.16606278 ecorrp= -0.60607964 ecorr= -0.83972562
Reference coefficients greater than 0.0500000
=============================================
2222222222000222000 0.9536253
2222222222000220200 -0.1095028
2222222222000220020 -0.1006716
22222222220002/2\00 0.0930294
22222222220002//\\0 -0.0874766
2222222222000202200 -0.0782446
2222222222000/2\/\0 -0.0658339
2222222222000202020 -0.0595781
2222222222000220/\0 0.0581543
2222222222000/\2/\0 0.0564503
2222222222000/2\200 -0.0537861
2222222222000/2\020 0.0530511
22222222220002/\200 -0.0520254
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 0.00264217 -0.00526638 0.82834831
Singles 0.06600985 -0.16606269 -0.35874853
Pairs 0.13907071 -0.60607950 -1.30932539
Total 1.20772273 -0.77740858 -0.83972562
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.94306233
Nuclear energy 163.50434972
Kinetic energy 225.41513900
One electron energy -628.22773349
Two electron energy 238.94059582
Virial quotient -1.00163099
Correlation energy -0.83972562
!RSPT2 STATE 1.1 Energy -225.782787944006
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment -1.42228558 0.20063903 0.00000000
Dipole moment /Debye -3.61485259 0.50994014 0.00000000
!RSPT expec <1.1|H|1.1> -225.649932676854
Correlation energy -0.85370325
!RSPT3 STATE 1.1 Energy -225.796765573808
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 40463.81 40392.99 24.26 46.40 0.02
REAL TIME * 40593.59 SEC
DISK USED * 22.23 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.93D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.38D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.19782611
Zeroth-order total energy: -122.86746175
First-order energy: -101.90271669
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 53.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.06608298 -0.01982489 -224.79000333 -0.01982489 -0.73896457 0.66D-01 0.13D+00 623.45
2 1 1 1.19954206 -0.80409986 -225.57427830 -0.78427497 0.00083661 0.24D-03 0.27D-03 1854.53
3 1 1 1.20137226 -0.80600846 -225.57618690 -0.00190860 -0.00095327 0.88D-05 0.18D-05 3100.96
4 1 1 1.20157730 -0.80609489 -225.57627333 -0.00008644 0.00001709 0.15D-06 0.23D-06 4350.22
5 1 1 1.20159647 -0.80610155 -225.57627999 -0.00000666 -0.00001995 0.19D-07 0.55D-08 5590.59
6 1 1 1.20160018 -0.80610272 -225.57628116 -0.00000117 0.00000019 0.73D-09 0.88D-09 6825.18
7 1 1 1.20160134 -0.80610306 -225.57628150 -0.00000034 -0.00000071 0.10D-09 0.44D-10 8053.77
8 1 1 1.20160155 -0.80610312 -225.57628156 -0.00000006 -0.00000001 0.62D-11 0.66D-11 9278.79
Energies without level shift correction:
8 1 1 1.20160155 -0.74562266 -225.51580110
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00598720 0.00290507
Space S -0.16302350 0.06532604
Space P -0.57661196 0.13337044
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 10.1% 7.9%
P 0.0% 75.3% 0.1%
Initialization: 0.6%
Other: 0.7%
Total CPU: 9278.8 seconds
=====================================
gnormi= 1.00290507 gnorms= 0.06532604 gnormp= 0.13337044 gnorm= 1.20160155
ecorri= -0.00598720 ecorrs= -0.16302350 ecorrp= -0.57661196 ecorr= -0.80610312
Reference coefficients greater than 0.0500000
=============================================
2222222222/0022\000 0.9101888
222222222200/22\000 -0.2078591
2222222222/002/\0\0 -0.1469292
22222222220/022\000 -0.0980790
2222222222/00/2\\00 -0.0946807
2222222222/0020\200 -0.0830465
2222222222/002/0\\0 0.0791963
2222222222/00\2/\00 0.0751522
2222222222/0020\020 -0.0750187
2222222222/00\/20\0 0.0738959
2222222222/00202\00 0.0711566
2222222222/002020\0 0.0620928
2222222222/00/\\/\0 0.0545488
2222222222/0002\200 -0.0545416
2222222222/00220\00 -0.0513496
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00290507 -0.00598720 0.79315736
Singles 0.06532604 -0.16302348 -0.35249397
Pairs 0.13337044 -0.57661191 -1.24676652
Total 1.20160155 -0.74562260 -0.80610312
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.77017844
Nuclear energy 163.50434972
Kinetic energy 225.04868502
One electron energy -623.30805829
Two electron energy 234.22742701
Virial quotient -1.00234437
Correlation energy -0.80610312
!RSPT2 STATE 1.2 Energy -225.576281562799
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 2.35953317 -1.19950594 0.00000000
Dipole moment /Debye 5.99694232 -3.04864030 0.00000000
!RSPT expec <1.2|H|1.2> -225.452076103792
Correlation energy -0.81936932
!RSPT3 STATE 1.2 Energy -225.589547753882
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 79791.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 80031.49 SEC
DISK USED * 22.23 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -224.74340628
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.89D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.71780496
Zeroth-order total energy: -123.38744060
First-order energy: -101.35596569
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.28 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.06504484 -0.01951345 -224.76291974 -0.01951345 -0.73335557 0.65D-01 0.13D+00 2117.90
2 1 2 1.19716417 -0.79969847 -225.54310476 -0.78018502 0.00060477 0.19D-03 0.25D-03 3301.11
3 1 2 1.19968876 -0.80170226 -225.54510854 -0.00200378 -0.00086129 0.66D-05 0.11D-05 4482.24
4 1 2 1.19987549 -0.80177802 -225.54518431 -0.00007577 0.00001507 0.58D-07 0.15D-06 5661.79
5 1 2 1.19988664 -0.80178196 -225.54518824 -0.00000393 -0.00001659 0.88D-08 0.17D-08 6840.67
6 1 2 1.19988864 -0.80178258 -225.54518887 -0.00000063 0.00000017 0.18D-09 0.38D-09 8019.09
7 1 2 1.19988907 -0.80178271 -225.54518900 -0.00000013 -0.00000050 0.39D-10 0.11D-10 9197.35
Energies without level shift correction:
7 1 2 1.19988907 -0.74181599 -225.48522228
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00620949 0.00295380
Space S -0.16195904 0.06460208
Space P -0.57364747 0.13233319
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 21.7%
S 8.6% 6.6%
P 0.0% 61.9% 0.1%
Initialization: 0.6%
Other: 0.6%
Total CPU: 9197.3 seconds
=====================================
gnormi= 1.00295380 gnorms= 0.06460208 gnormp= 0.13233319 gnorm= 1.19988907
ecorri= -0.00620949 ecorrs= -0.16195904 ecorrp= -0.57364747 ecorr= -0.80178271
Reference coefficients greater than 0.0500000
=============================================
22222222220/022\000 0.9343665
22222222220/02/\0\0 -0.1362561
2222222222/0022\000 0.1133192
22222222220/0/2\\00 -0.0858787
22222222220/020\200 -0.0851060
2222222222/002\2000 0.0847512
22222222220/0\2/\00 0.0812053
22222222220/02/0\\0 0.0784828
22222222220/020\020 -0.0738900
22222222220/0\/20\0 0.0723616
22222222220/0202\00 0.0673184
22222222220/02020\0 0.0614458
22222222220/002\200 -0.0548175
22222222220/0/\\/\0 0.0539865
22222222220/02200\0 -0.0504745
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00295380 -0.00620949 0.78835979
Singles 0.06460208 -0.16195903 -0.35010287
Pairs 0.13233319 -0.57364745 -1.24003964
Total 1.19988907 -0.74181596 -0.80178271
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.74340628
Nuclear energy 163.50434972
Kinetic energy 225.01839831
One electron energy -622.63311406
Two electron energy 233.58357534
Virial quotient -1.00234110
Correlation energy -0.80178271
!RSPT2 STATE 2.2 Energy -225.545188996858
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.72770336 1.64469792 0.00000000
Dipole moment /Debye 1.84951630 4.18013134 0.00000000
!RSPT expec <2.2|H|2.2> -225.424069988328
Correlation energy -0.81672098
!RSPT3 STATE 2.2 Energy -225.560127266737
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 118428.82 38637.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 118775.23 SEC
DISK USED * 22.23 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -224.73434064
2 -224.74340628
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D-01 FXMAX= 0.99D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.30917758
Zeroth-order total energy: -122.97881322
First-order energy: -101.75552742
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.41 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.06421528 -0.01926458 -224.75360522 -0.01926458 -0.73205135 0.64D-01 0.13D+00 4249.10
2 1 3 1.19948007 -0.80054005 -225.53488068 -0.78127546 -0.00017711 0.12D-03 0.21D-03 5432.83
3 1 3 1.20209947 -0.80229876 -225.53663940 -0.00175871 -0.00069297 0.60D-05 0.11D-05 6612.45
4 1 3 1.20224054 -0.80235887 -225.53669950 -0.00006011 0.00000244 0.69D-07 0.18D-06 7791.90
5 1 3 1.20225410 -0.80236359 -225.53670423 -0.00000473 -0.00001456 0.13D-07 0.33D-08 8972.64
6 1 3 1.20225682 -0.80236445 -225.53670509 -0.00000086 -0.00000015 0.36D-09 0.71D-09 10149.34
7 1 3 1.20225760 -0.80236468 -225.53670532 -0.00000023 -0.00000053 0.77D-10 0.24D-10 11327.93
Energies without level shift correction:
7 1 3 1.20225760 -0.74168740 -225.47602804
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00595870 0.00296069
Space S -0.15827134 0.06466992
Space P -0.57745736 0.13462700
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 36.4%
S 7.0% 5.3%
P 0.0% 50.3% 0.0%
Initialization: 0.5%
Other: 0.5%
Total CPU: 11327.9 seconds
=====================================
gnormi= 1.00296069 gnorms= 0.06466992 gnormp= 0.13462700 gnorm= 1.20225760
ecorri= -0.00595870 ecorrs= -0.15827134 ecorrp= -0.57745736 ecorr= -0.80236468
Reference coefficients greater than 0.0500000
=============================================
2222222222/002\2000 0.6969242
222222222200/22\000 -0.5323439
22222222220/02\2000 -0.2262433
222222222200/2\2000 -0.1527915
2222222222/0022\000 -0.1381943
2222222222/00\/2\00 -0.1045183
2222222222/002200\0 0.1012643
222222222200/2/\0\0 0.0975025
2222222222/002\0020 -0.0930939
2222222222/002020\0 -0.0800467
2222222222/002\0200 -0.0735268
2222222222/002/\\00 -0.0699120
2222222222/00\2/0\0 0.0629243
222222222200/20\200 0.0516501
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00296069 -0.00595870 0.78947224
Singles 0.06466992 -0.15827131 -0.34243893
Pairs 0.13462700 -0.57745732 -1.24939799
Total 1.20225760 -0.74168732 -0.80236468
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.73434064
Nuclear energy 163.50434972
Kinetic energy 225.11486344
One electron energy -622.98916727
Two electron energy 233.94811224
Virial quotient -1.00187390
Correlation energy -0.80236468
!RSPT2 STATE 3.2 Energy -225.536705317786
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.93952827 -1.65794936 0.00000000
Dipole moment /Debye 2.38788627 -4.21381094 0.00000000
!RSPT expec <3.2|H|3.2> -225.410350537763
Correlation energy -0.81273813
!RSPT3 STATE 3.2 Energy -225.547078763745
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 159190.44 40761.62 38637.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 159632.46 SEC
DISK USED * 22.24 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -224.73229567
2 -224.74340628
3 -224.73434064
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.45614305
Zeroth-order total energy: -123.12577868
First-order energy: -101.60651699
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.30 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.06635469 -0.01990641 -224.75220208 -0.01990641 -0.73515853 0.66D-01 0.13D+00 2553.80
2 1 4 1.20064290 -0.80339787 -225.53569355 -0.78349147 0.00016466 0.15D-03 0.23D-03 3734.39
3 1 4 1.20324953 -0.80524867 -225.53754434 -0.00185079 -0.00076269 0.64D-05 0.11D-05 4912.93
4 1 4 1.20339858 -0.80531168 -225.53760735 -0.00006301 0.00000761 0.69D-07 0.16D-06 6089.35
5 1 4 1.20341124 -0.80531609 -225.53761176 -0.00000441 -0.00001535 0.11D-07 0.25D-08 7267.24
6 1 4 1.20341341 -0.80531677 -225.53761244 -0.00000068 -0.00000000 0.29D-09 0.56D-09 8444.08
7 1 4 1.20341403 -0.80531695 -225.53761263 -0.00000018 -0.00000051 0.63D-10 0.19D-10 9620.78
Energies without level shift correction:
7 1 4 1.20341403 -0.74429275 -225.47658842
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00611018 0.00298948
Space S -0.16189939 0.06642749
Space P -0.57628317 0.13399706
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 25.3%
S 8.2% 6.2%
P 0.0% 59.1% 0.1%
Initialization: 0.6%
Other: 0.5%
Total CPU: 9620.8 seconds
=====================================
gnormi= 1.00298948 gnorms= 0.06642749 gnormp= 0.13399706 gnorm= 1.20341403
ecorri= -0.00611018 ecorrs= -0.16189939 ecorrp= -0.57628317 ecorr= -0.80531695
Reference coefficients greater than 0.0500000
=============================================
222222222200/22\000 0.7481455
2222222222/002\2000 0.4939579
222222222200/2\2000 -0.1603888
2222222222/0022\000 0.1582339
22222222220/02\2000 -0.1194337
222222222200/2/\0\0 -0.1047544
22222222220/022\000 -0.0844938
2222222222/00\/2\00 -0.0836044
2222222222/002/\\00 -0.0759909
222222222200//2\\00 -0.0759439
2222222222/002/\0\0 -0.0715532
222222222200/2200\0 -0.0687099
222222222200/\2/\00 0.0686626
222222222200/2020\0 0.0686095
222222222200/\/20\0 0.0656150
2222222222/002\0020 -0.0652919
222222222200/20\200 -0.0652609
222222222200/20\020 -0.0618507
222222222200/202\00 0.0608382
222222222200/2/0\\0 0.0605191
2222222222/002\0200 -0.0569752
RESULTS FOR STATE 4.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00298948 -0.00611018 0.79209459
Singles 0.06642749 -0.16189937 -0.35034687
Pairs 0.13399706 -0.57628314 -1.24706468
Total 1.20341403 -0.74429269 -0.80531695
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.73229567
Nuclear energy 163.50434972
Kinetic energy 225.06196626
One electron energy -622.80736213
Two electron energy 233.76539978
Virial quotient -1.00211340
Correlation energy -0.80531695
!RSPT2 STATE 4.2 Energy -225.537612628217
Properties without orbital relaxation:
!RSPT2 STATE 4.2 Dipole moment -0.03894471 -1.71150281 0.00000000
Dipole moment /Debye -0.09898110 -4.34992131 0.00000000
!RSPT expec <4.2|H|4.2> -225.410183288021
Correlation energy -0.81577953
!RSPT3 STATE 4.2 Energy -225.548075199274
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 198212.86 39022.42 40761.62 38637.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 198757.32 SEC
DISK USED * 22.27 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
5 -224.69714790
2 -224.74340628
3 -224.73434064
4 -224.73229567
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.80397525
Zeroth-order total energy: -123.47361088
First-order energy: -101.22353702
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 5 1.06183295 -0.01854989 -224.71569779 -0.01854989 -0.72368996 0.62D-01 0.13D+00 4100.11
2 1 5 1.19534555 -0.79254980 -225.48969770 -0.77399991 -0.00071905 0.17D-03 0.20D-03 5284.06
3 1 5 1.19835002 -0.79449672 -225.49164462 -0.00194692 -0.00064823 0.48D-05 0.10D-05 6464.59
4 1 5 1.19855182 -0.79457126 -225.49171916 -0.00007454 -0.00000268 0.73D-07 0.95D-07 7643.49
5 1 5 1.19856147 -0.79457456 -225.49172246 -0.00000330 -0.00001143 0.64D-08 0.21D-08 8821.52
6 1 5 1.19856331 -0.79457513 -225.49172303 -0.00000057 -0.00000015 0.30D-09 0.23D-09 9999.48
7 1 5 1.19856360 -0.79457521 -225.49172311 -0.00000009 -0.00000035 0.28D-10 0.18D-10 11175.62
Energies without level shift correction:
7 1 5 1.19856360 -0.73500613 -225.43215403
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00581866 0.00278057
Space S -0.15510743 0.06245211
Space P -0.57408004 0.13333092
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 35.6%
S 7.1% 5.4%
P 0.0% 50.9% 0.0%
Initialization: 0.5%
Other: 0.5%
Total CPU: 11175.6 seconds
=====================================
gnormi= 1.00278057 gnorms= 0.06245211 gnormp= 0.13333092 gnorm= 1.19856360
ecorri= -0.00581866 ecorrs= -0.15510743 ecorrp= -0.57408004 ecorr= -0.79457521
Reference coefficients greater than 0.0500000
=============================================
22222222220/02\2000 0.8205584
222222222200/2\2000 -0.3970104
2222222222/002\2000 0.1384599
22222222220/0\/2\00 -0.1194686
22222222220/02\0020 -0.1088965
22222222220/02200\0 0.0984243
22222222220/02\0200 -0.0926296
22222222220/02/\\00 -0.0920626
22222222220/02020\0 -0.0892602
22222222220/02/\0\0 -0.0817964
22222222220/0\2/0\0 0.0734317
22222222220/0/\2\00 0.0677363
222222222200/\/2\00 0.0596605
22222222220/00\2200 -0.0558575
22222222220/0/\\/\0 0.0544247
222222222200/2\0020 0.0537621
RESULTS FOR STATE 5.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00278057 -0.00581866 0.78199469
Singles 0.06245211 -0.15510742 -0.33535642
Pairs 0.13333092 -0.57408001 -1.24121348
Total 1.19856360 -0.73500609 -0.79457521
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.69714790
Nuclear energy 163.50434972
Kinetic energy 225.13043677
One electron energy -622.35857319
Two electron energy 233.36250036
Virial quotient -1.00160479
Correlation energy -0.79457521
!RSPT2 STATE 5.2 Energy -225.491723113065
Properties without orbital relaxation:
!RSPT2 STATE 5.2 Dipole moment 1.30920555 0.67686440 0.00000000
Dipole moment /Debye 3.32745065 1.72030503 0.00000000
!RSPT expec <5.2|H|5.2> -225.372231192075
Correlation energy -0.80913030
!RSPT3 STATE 5.2 Energy -225.506278197720
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 238796.19 40583.33 39022.42 40761.62 38637.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 239436.68 SEC
DISK USED * 22.29 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: 6
Number of reference states: 1 Roots: 6
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
6 -224.69238998
2 -224.74340628
3 -224.73434064
4 -224.73229567
5 -224.69714790
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -21.67250049
Zeroth-order total energy: -123.34213612
First-order energy: -101.35025385
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.13 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 6 1.06246227 -0.01873868 -224.71112866 -0.01873868 -0.72658378 0.62D-01 0.13D+00 4449.49
2 1 6 1.19722606 -0.79511730 -225.48750728 -0.77637862 -0.00049812 0.18D-03 0.20D-03 5633.07
3 1 6 1.19990187 -0.79696944 -225.48935942 -0.00185214 -0.00066933 0.55D-05 0.11D-05 6812.83
4 1 6 1.20010201 -0.79704465 -225.48943462 -0.00007520 -0.00000153 0.11D-06 0.12D-06 7991.97
5 1 6 1.20011375 -0.79704864 -225.48943862 -0.00000400 -0.00001236 0.99D-08 0.21D-08 9167.40
6 1 6 1.20011610 -0.79704937 -225.48943935 -0.00000073 -0.00000019 0.39D-09 0.42D-09 10344.76
7 1 6 1.20011655 -0.79704950 -225.48943948 -0.00000013 -0.00000040 0.59D-10 0.16D-10 11521.08
Energies without level shift correction:
7 1 6 1.20011655 -0.73701454 -225.42940452
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00586722 0.00280293
Space S -0.15570983 0.06303060
Space P -0.57543750 0.13428302
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 37.6%
S 6.9% 5.2%
P 0.0% 49.4% 0.0%
Initialization: 0.5%
Other: 0.4%
Total CPU: 11521.1 seconds
=====================================
gnormi= 1.00280293 gnorms= 0.06303060 gnormp= 0.13428302 gnorm= 1.20011655
ecorri= -0.00586722 ecorrs= -0.15570983 ecorrp= -0.57543750 ecorr= -0.79704950
Reference coefficients greater than 0.0500000
=============================================
222222222200/2\2000 0.8049387
22222222220/02\2000 0.3373741
2222222222/002\2000 0.3066334
222222222200/\/2\00 -0.1198909
222222222200/2\0020 -0.1057014
222222222200/2\0200 -0.0907911
222222222200/2/\\00 -0.0895835
222222222200/2200\0 0.0876237
222222222200/2/\0\0 -0.0836658
222222222200/2020\0 -0.0812187
222222222200/\2/0\0 0.0692968
222222222200//\2\00 0.0605288
222222222200//\\/\0 0.0552466
222222222200/0\2200 -0.0548614
22222222220/0\/2\00 -0.0503686
RESULTS FOR STATE 6.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00280293 -0.00586722 0.78435916
Singles 0.06303060 -0.15570981 -0.33678693
Pairs 0.13428302 -0.57543746 -1.24462173
Total 1.20011655 -0.73701449 -0.79704950
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.69238998
Nuclear energy 163.50434972
Kinetic energy 225.11834785
One electron energy -622.52033164
Two electron energy 233.52654244
Virial quotient -1.00164843
Correlation energy -0.79704950
!RSPT2 STATE 6.2 Energy -225.489439480748
Properties without orbital relaxation:
!RSPT2 STATE 6.2 Dipole moment -2.15510088 1.26822837 0.00000000
Dipole moment /Debye -5.47736128 3.22330386 0.00000000
!RSPT expec <6.2|H|6.2> -225.368211652569
Correlation energy -0.81106482
!RSPT3 STATE 6.2 Energy -225.503454798042
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 279707.51 40911.32 40583.33 39022.42 40761.62 38637.41 39327.59 40392.99 24.26 46.40 0.02
REAL TIME * 280451.92 SEC
DISK USED * 22.32 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: 7
Number of reference states: 1 Roots: 7
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
7 -224.67331913
2 -224.74340628
3 -224.73434064
4 -224.73229567
5 -224.69714790
6 -224.69238998
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.59D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.59D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -16.91283143
Zeroth-order total energy: -118.58246707
First-order energy: -106.09085206
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.29 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 7 1.09228891 -0.02768667 -224.70100580 -0.02768667 -0.82436632 0.92D-01 0.16D+00 3502.83
2 1 7 1.23926440 -0.86254015 -225.53585928 -0.83485348 0.00803701 0.21D-02 0.17D-02 4682.62
3 1 7 1.22829352 -0.86546807 -225.53878720 -0.00292792 -0.00426794 0.37D-03 0.51D-04 5862.89
4 1 7 1.22897551 -0.86595795 -225.53927708 -0.00048988 0.00064935 0.35D-04 0.92D-05 7045.09
5 1 7 1.22937238 -0.86610564 -225.53942477 -0.00014769 -0.00026705 0.15D-04 0.76D-06 8226.50
6 1 7 1.22930074 -0.86608891 -225.53940804 0.00001674 0.00005762 0.19D-05 0.32D-06 9405.21
7 1 7 1.22941472 -0.86612410 -225.53944323 -0.00003520 -0.00003195 0.10D-05 0.36D-07 10583.34
8 1 7 1.22939519 -0.86611853 -225.53943766 0.00000557 0.00000808 0.12D-06 0.20D-07 11760.85
9 1 7 1.22942410 -0.86612722 -225.53944635 -0.00000869 -0.00000584 0.71D-07 0.23D-08 12939.31
10 1 7 1.22941949 -0.86612588 -225.53944501 0.00000134 0.00000155 0.82D-08 0.14D-08 14115.16
11 1 7 1.22942701 -0.86612814 -225.53944726 -0.00000225 -0.00000132 0.53D-08 0.16D-09 15290.90
12 1 7 1.22942595 -0.86612782 -225.53944695 0.00000031 0.00000035 0.56D-09 0.10D-09 16466.85
13 1 7 1.22942795 -0.86612842 -225.53944755 -0.00000060 -0.00000033 0.39D-09 0.11D-10 17644.23
Energies without level shift correction:
13 1 7 1.22942795 -0.79730004 -225.47061917
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00786649 0.00491247
Space S -0.18346458 0.08354632
Space P -0.60596897 0.14096917
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 19.2%
S 8.6% 6.8%
P 0.0% 64.5% 0.1%
Initialization: 0.3%
Other: 0.6%
Total CPU: 17644.2 seconds
=====================================
gnormi= 1.00491247 gnorms= 0.08354632 gnormp= 0.14096917 gnorm= 1.22942795
ecorri= -0.00786649 ecorrs= -0.18346458 ecorrp= -0.60596897 ecorr= -0.86612842
Reference coefficients greater than 0.0500000
=============================================
222222222/000222\00 0.9057273
222222222/0002220\0 0.1834830
222222222/00022\/\0 -0.1807317
222222222/00022\200 -0.1548312
222222222/000220\20 -0.1471729
222222222/0002\2200 0.1434265
222222222/0002/2\\0 0.0867158
222222222/000\22200 0.0757225
222222222/000/2\\20 0.0610182
222222222/0002\2/\0 0.0605317
RESULTS FOR STATE 7.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00491247 -0.00786649 0.84903732
Singles 0.08354632 -0.18346460 -0.39860500
Pairs 0.14096917 -0.60596900 -1.31656074
Total 1.22942795 -0.79730008 -0.86612842
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.67331913
Nuclear energy 163.50434972
Kinetic energy 225.62916630
One electron energy -627.90659136
Two electron energy 238.86279409
Virial quotient -0.99960236
Correlation energy -0.86612842
!RSPT2 STATE 7.2 Energy -225.539447550779
Properties without orbital relaxation:
!RSPT2 STATE 7.2 Dipole moment -0.50325750 -0.06494843 0.00000000
Dipole moment /Debye -1.27906921 -0.16507164 0.00000000
!RSPT expec <7.2|H|7.2> -225.381198184380
Correlation energy -0.87028632
!RSPT3 STATE 7.2 Energy -225.543605442881
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 327201.47 47493.95 40911.32 40583.33 39022.42 40761.62 38637.41 39327.59 40392.99 24.26 46.40
REAL TIME * 328119.01 SEC
DISK USED * 22.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3421 conf 6980 CSFs
N elec internal: 484800 conf 2205720 CSFs
N-1 el internal: 441375 conf 3283830 CSFs
N-2 el internal: 199455 conf 2269530 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -224.94306233
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.58D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3283830
Number of internal configurations: 1104800
Number of singly external configurations: 489209360
Number of doubly external configurations: 8125633
Total number of contracted configurations: 498439793
Total number of uncontracted configurations:55040032950
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.28D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -11.18610954
Zeroth-order total energy: -112.85574517
First-order energy: -112.08731716
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.65 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10549418 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 1.06842289 -0.02052687 -224.96358919 -0.02052687 -0.80000604 0.68D-01 0.15D+00 491.28
2 1 1 1.21388973 -0.83208786 -225.77515019 -0.81156100 0.00809674 0.78D-03 0.97D-03 1686.83
3 1 1 1.20068051 -0.83201536 -225.77507769 0.00007251 -0.00222481 0.28D-04 0.15D-04 2893.91
4 1 1 1.20168057 -0.83240015 -225.77546248 -0.00038479 0.00028569 0.78D-06 0.80D-06 4101.95
5 1 1 1.20159518 -0.83237759 -225.77543991 0.00002257 -0.00006328 0.52D-07 0.24D-07 5307.37
6 1 1 1.20160757 -0.83238147 -225.77544379 -0.00000388 0.00001049 0.18D-08 0.21D-08 6510.76
7 1 1 1.20160647 -0.83238112 -225.77544345 0.00000035 -0.00000256 0.16D-09 0.82D-10 7713.95
8 1 1 1.20160669 -0.83238119 -225.77544352 -0.00000007 0.00000049 0.73D-11 0.85D-11 8919.56
Energies without level shift correction:
8 1 1 1.20160669 -0.77189919 -225.71496151
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00504851 0.00234926
Space S -0.16124387 0.06046265
Space P -0.60560681 0.13879478
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.1%
S 10.3% 8.0%
P 0.0% 76.1% 0.1%
Initialization: 0.6%
Other: 0.7%
Total CPU: 8919.6 seconds
=====================================
gnormi= 1.00234926 gnorms= 0.06046265 gnormp= 0.13879478 gnorm= 1.20160669
ecorri= -0.00504851 ecorrs= -0.16124387 ecorrp= -0.60560681 ecorr= -0.83238119
Reference coefficients greater than 0.0500000
=============================================
2222222222000222000 0.9536253
2222222222000220200 -0.1095028
2222222222000220020 -0.1006716
22222222220002/2\00 0.0930294
22222222220002//\\0 -0.0874766
2222222222000202200 -0.0782446
2222222222000/2\/\0 -0.0658339
2222222222000202020 -0.0595781
2222222222000220/\0 0.0581543
2222222222000/\2/\0 0.0564503
2222222222000/2\200 -0.0537861
2222222222000/2\020 0.0530511
22222222220002/\200 -0.0520254
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 0.00234926 -0.00504851 0.82149287
Singles 0.06046265 -0.16124383 -0.34775616
Pairs 0.13879478 -0.60560671 -1.30611791
Total 1.20160669 -0.77189904 -0.83238119
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.94306233
Nuclear energy 163.50434972
Kinetic energy 225.49631577
One electron energy -628.44750625
Two electron energy 239.16771301
Virial quotient -1.00123784
Correlation energy -0.83238119
!RSPT2 STATE 1.1 Energy -225.775443521093
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment -1.43454569 0.19903070 0.00000000
Dipole moment /Debye -3.64601263 0.50585245 0.00000000
!RSPT expec <1.1|H|1.1> -225.652835682083
Correlation energy -0.85286834
!RSPT3 STATE 1.1 Energy -225.795930667829
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 366232.17 39030.69 47493.95 40911.32 40583.33 39022.42 40761.62 38637.41 39327.59 40392.99 24.26
REAL TIME * 367721.30 SEC
DISK USED * 22.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.93D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.38D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.04508559
Zeroth-order total energy: -116.71472123
First-order energy: -108.05545721
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.95 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.05886018 -0.01765805 -224.78783649 -0.01765805 -0.72970719 0.59D-01 0.13D+00 597.06
2 1 1 1.19061641 -0.79220604 -225.56238448 -0.77454798 0.00070473 0.17D-03 0.24D-03 1789.29
3 1 1 1.19235183 -0.79396389 -225.56414233 -0.00175785 -0.00086470 0.63D-05 0.13D-05 2994.70
4 1 1 1.19253380 -0.79403925 -225.56421769 -0.00007536 0.00001443 0.60D-07 0.16D-06 4199.15
5 1 1 1.19254593 -0.79404353 -225.56422197 -0.00000429 -0.00001695 0.85D-08 0.22D-08 5404.27
6 1 1 1.19254838 -0.79404430 -225.56422274 -0.00000077 0.00000017 0.17D-09 0.32D-09 6598.36
7 1 1 1.19254895 -0.79404447 -225.56422291 -0.00000017 -0.00000053 0.23D-10 0.85D-11 7799.37
Energies without level shift correction:
7 1 1 1.19254895 -0.73627979 -225.50645822
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00567944 0.00255444
Space S -0.15644157 0.05842344
Space P -0.57415878 0.13157107
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.1%
S 10.2% 7.8%
P 0.0% 74.4% 0.1%
Initialization: 0.7%
Other: 0.7%
Total CPU: 7799.4 seconds
=====================================
gnormi= 1.00255444 gnorms= 0.05842344 gnormp= 0.13157107 gnorm= 1.19254895
ecorri= -0.00567944 ecorrs= -0.15644157 ecorrp= -0.57415878 ecorr= -0.79404447
Reference coefficients greater than 0.0500000
=============================================
2222222222/0022\000 0.9101888
222222222200/22\000 -0.2078591
2222222222/002/\0\0 -0.1469292
22222222220/022\000 -0.0980790
2222222222/00/2\\00 -0.0946807
2222222222/0020\200 -0.0830465
2222222222/002/0\\0 0.0791963
2222222222/00\2/\00 0.0751522
2222222222/0020\020 -0.0750187
2222222222/00\/20\0 0.0738959
2222222222/00202\00 0.0711566
2222222222/002020\0 0.0620928
2222222222/00/\\/\0 0.0545488
2222222222/0002\200 -0.0545416
2222222222/00220\00 -0.0513496
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00255444 -0.00567944 0.78179439
Singles 0.05842344 -0.15644155 -0.33743030
Pairs 0.13157107 -0.57415876 -1.23840856
Total 1.19254895 -0.73627975 -0.79404447
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.77017844
Nuclear energy 163.50434972
Kinetic energy 225.03277063
One electron energy -623.27848661
Two electron energy 234.20991398
Virial quotient -1.00236167
Correlation energy -0.79404447
!RSPT2 STATE 1.2 Energy -225.564222908892
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 2.36279373 -1.21219959 0.00000000
Dipole moment /Debye 6.00522930 -3.08090222 0.00000000
!RSPT expec <1.2|H|1.2> -225.455804534201
Correlation energy -0.81764274
!RSPT3 STATE 1.2 Energy -225.587821179266
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 404138.77 37906.60 39030.69 47493.95 40911.32 40583.33 39022.42 40761.62 38637.41 39327.59 40392.99
REAL TIME * 405997.42 SEC
DISK USED * 22.34 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -224.74340628
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.89D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.55019548
Zeroth-order total energy: -117.21983111
First-order energy: -107.52357517
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.45 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.05817385 -0.01745215 -224.76085844 -0.01745215 -0.72474885 0.58D-01 0.13D+00 2122.48
2 1 2 1.18858419 -0.78847883 -225.53188511 -0.77102667 0.00053635 0.15D-03 0.22D-03 3305.19
3 1 2 1.19102772 -0.79036932 -225.53377560 -0.00189049 -0.00079563 0.53D-05 0.94D-06 4485.00
4 1 2 1.19119893 -0.79043835 -225.53384463 -0.00006903 0.00001368 0.35D-07 0.12D-06 5663.92
5 1 2 1.19120697 -0.79044125 -225.53384754 -0.00000291 -0.00001490 0.56D-08 0.98D-09 6842.34
6 1 2 1.19120858 -0.79044175 -225.53384804 -0.00000050 0.00000016 0.66D-10 0.18D-09 8017.26
7 1 2 1.19120884 -0.79044183 -225.53384812 -0.00000008 -0.00000043 0.11D-10 0.29D-11 9192.31
Energies without level shift correction:
7 1 2 1.19120884 -0.73307918 -225.47648546
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00592740 0.00263296
Space S -0.15576306 0.05790615
Space P -0.57138872 0.13066973
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 21.8%
S 8.6% 6.5%
P 0.0% 61.9% 0.1%
Initialization: 0.6%
Other: 0.6%
Total CPU: 9192.3 seconds
=====================================
gnormi= 1.00263296 gnorms= 0.05790615 gnormp= 0.13066973 gnorm= 1.19120884
ecorri= -0.00592740 ecorrs= -0.15576306 ecorrp= -0.57138872 ecorr= -0.79044183
Reference coefficients greater than 0.0500000
=============================================
22222222220/022\000 0.9343665
22222222220/02/\0\0 -0.1362561
2222222222/0022\000 0.1133192
22222222220/0/2\\00 -0.0858787
22222222220/020\200 -0.0851060
2222222222/002\2000 0.0847512
22222222220/0\2/\00 0.0812053
22222222220/02/0\\0 0.0784828
22222222220/020\020 -0.0738900
22222222220/0\/20\0 0.0723616
22222222220/0202\00 0.0673184
22222222220/02020\0 0.0614458
22222222220/002\200 -0.0548175
22222222220/0/\\/\0 0.0539865
22222222220/02200\0 -0.0504745
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00263296 -0.00592740 0.77765939
Singles 0.05790615 -0.15576306 -0.33590270
Pairs 0.13066973 -0.57138871 -1.23219852
Total 1.19120884 -0.73307916 -0.79044183
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.74340628
Nuclear energy 163.50434972
Kinetic energy 224.99653963
One electron energy -622.57787804
Two electron energy 233.53968020
Virial quotient -1.00238807
Correlation energy -0.79044183
!RSPT2 STATE 2.2 Energy -225.533848115803
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.72822992 1.61407457 0.00000000
Dipole moment /Debye 1.85085460 4.10229966 0.00000000
!RSPT expec <2.2|H|2.2> -225.427463956994
Correlation energy -0.81485558
!RSPT3 STATE 2.2 Energy -225.558261859324
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 442753.61 38614.84 37906.60 39030.69 47493.95 40911.32 40583.33 39022.42 40761.62 38637.41 39327.59
REAL TIME * 444710.18 SEC
DISK USED * 22.34 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -224.73434064
2 -224.74340628
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D-01 FXMAX= 0.99D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.26143416
Zeroth-order total energy: -116.93106979
First-order energy: -107.80327084
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.60 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.05613120 -0.01683936 -224.75117999 -0.01683936 -0.72126175 0.56D-01 0.13D+00 4246.33
2 1 3 1.18860532 -0.78611967 -225.52046030 -0.76928031 -0.00007223 0.91D-04 0.18D-03 5424.43
3 1 3 1.19108418 -0.78774464 -225.52208528 -0.00162497 -0.00062448 0.44D-05 0.82D-06 6599.98
4 1 3 1.19120523 -0.78779540 -225.52213603 -0.00005076 0.00000375 0.36D-07 0.11D-06 7773.37
5 1 3 1.19121286 -0.78779813 -225.52213876 -0.00000273 -0.00001198 0.54D-08 0.12D-08 8946.66
6 1 3 1.19121452 -0.78779864 -225.52213928 -0.00000052 -0.00000004 0.87D-10 0.19D-09 10119.44
7 1 3 1.19121485 -0.78779874 -225.52213938 -0.00000010 -0.00000037 0.13D-10 0.40D-11 11293.94
Energies without level shift correction:
7 1 3 1.19121485 -0.73043429 -225.46477492
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00558779 0.00253249
Space S -0.15060813 0.05639155
Space P -0.57423836 0.13229081
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 36.5%
S 6.9% 5.3%
P 0.0% 50.2% 0.0%
Initialization: 0.5%
Other: 0.5%
Total CPU: 11293.9 seconds
=====================================
gnormi= 1.00253249 gnorms= 0.05639155 gnormp= 0.13229081 gnorm= 1.19121485
ecorri= -0.00558779 ecorrs= -0.15060813 ecorrp= -0.57423836 ecorr= -0.78779874
Reference coefficients greater than 0.0500000
=============================================
2222222222/002\2000 0.6969242
222222222200/22\000 -0.5323439
22222222220/02\2000 -0.2262433
222222222200/2\2000 -0.1527915
2222222222/0022\000 -0.1381943
2222222222/00\/2\00 -0.1045183
2222222222/002200\0 0.1012643
222222222200/2/\0\0 0.0975025
2222222222/002\0020 -0.0930939
2222222222/002020\0 -0.0800467
2222222222/002\0200 -0.0735268
2222222222/002/\\00 -0.0699120
2222222222/00\2/0\0 0.0629243
222222222200/20\200 0.0516501
RESULTS FOR STATE 3.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00253249 -0.00558779 0.77574544
Singles 0.05639155 -0.15060812 -0.32487219
Pairs 0.13229081 -0.57423833 -1.23867199
Total 1.19121485 -0.73043424 -0.78779874
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.73434064
Nuclear energy 163.50434972
Kinetic energy 225.08573311
One electron energy -622.94072081
Two electron energy 233.91423171
Virial quotient -1.00193884
Correlation energy -0.78779874
!RSPT2 STATE 3.2 Energy -225.522139375534
Properties without orbital relaxation:
!RSPT2 STATE 3.2 Dipole moment 0.94116620 -1.67236277 0.00000000
Dipole moment /Debye 2.39204919 -4.25044378 0.00000000
!RSPT expec <3.2|H|3.2> -225.415260892556
Correlation energy -0.81112236
!RSPT3 STATE 3.2 Energy -225.545462993242
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 483485.63 40732.02 38614.84 37906.60 39030.69 47493.95 40911.32 40583.33 39022.42 40761.62 38637.41
REAL TIME * 485537.78 SEC
DISK USED * 22.34 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: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -224.73229567
2 -224.74340628
3 -224.73434064
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.30D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.39238181
Zeroth-order total energy: -117.06201744
First-order energy: -107.67027823
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.62 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 1.05774337 -0.01732301 -224.74961868 -0.01732301 -0.72427421 0.58D-01 0.13D+00 2561.73
2 1 4 1.18949916 -0.78890380 -225.52119947 -0.77158078 0.00020498 0.11D-03 0.20D-03 3744.32
3 1 4 1.19195351 -0.79060995 -225.52290563 -0.00170616 -0.00068669 0.47D-05 0.82D-06 4923.44
4 1 4 1.19208645 -0.79066519 -225.52296086 -0.00005524 0.00000764 0.33D-07 0.11D-06 6103.36
5 1 4 1.19209380 -0.79066785 -225.52296352 -0.00000266 -0.00001294 0.53D-08 0.11D-08 7282.80
6 1 4 1.19209532 -0.79066832 -225.52296400 -0.00000047 0.00000004 0.73D-10 0.18D-09 8461.35
7 1 4 1.19209561 -0.79066841 -225.52296408 -0.00000008 -0.00000038 0.12D-10 0.33D-11 9639.24
Energies without level shift correction:
7 1 4 1.19209561 -0.73303972 -225.46533540
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00575194 0.00258370
Space S -0.15407202 0.05777877
Space P -0.57321576 0.13173314
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 25.3%
S 8.2% 6.2%
P 0.0% 59.1% 0.1%
Initialization: 0.6%
Other: 0.5%
Total CPU: 9639.2 seconds
=====================================
gnormi= 1.00258370 gnorms= 0.05777877 gnormp= 0.13173314 gnorm= 1.19209561
ecorri= -0.00575194 ecorrs= -0.15407202 ecorrp= -0.57321576 ecorr= -0.79066841
Reference coefficients greater than 0.0500000
=============================================
222222222200/22\000 0.7481455
2222222222/002\2000 0.4939579
222222222200/2\2000 -0.1603888
2222222222/0022\000 0.1582339
22222222220/02\2000 -0.1194337
222222222200/2/\0\0 -0.1047544
22222222220/022\000 -0.0844938
2222222222/00\/2\00 -0.0836044
2222222222/002/\\00 -0.0759909
222222222200//2\\00 -0.0759439
2222222222/002/\0\0 -0.0715532
222222222200/2200\0 -0.0687099
222222222200/\2/\00 0.0686626
222222222200/2020\0 0.0686095
222222222200/\/20\0 0.0656150
2222222222/002\0020 -0.0652919
222222222200/20\200 -0.0652609
222222222200/20\020 -0.0618507
222222222200/202\00 0.0608382
222222222200/2/0\\0 0.0605191
2222222222/002\0200 -0.0569752
RESULTS FOR STATE 4.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00258370 -0.00575194 0.77826009
Singles 0.05777877 -0.15407201 -0.33236909
Pairs 0.13173314 -0.57321573 -1.23655940
Total 1.19209561 -0.73303969 -0.79066841
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.73229567
Nuclear energy 163.50434972
Kinetic energy 225.03847013
One electron energy -622.76939368
Two electron energy 233.74207988
Virial quotient -1.00215294
Correlation energy -0.79066841
!RSPT2 STATE 4.2 Energy -225.522964079778
Properties without orbital relaxation:
!RSPT2 STATE 4.2 Dipole moment -0.05959321 -1.75472554 0.00000000
Dipole moment /Debye -0.15146090 -4.45977533 0.00000000
!RSPT expec <4.2|H|4.2> -225.415064490939
Correlation energy -0.81392574
!RSPT3 STATE 4.2 Energy -225.546221414400
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 522530.54 39044.90 40732.02 38614.84 37906.60 39030.69 47493.95 40911.32 40583.33 39022.42 40761.62
REAL TIME * 524677.86 SEC
DISK USED * 22.34 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
5 -224.69714790
2 -224.74340628
3 -224.73434064
4 -224.73229567
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.34D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.69920108
Zeroth-order total energy: -117.36883672
First-order energy: -107.32831118
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.28 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 5 1.05476294 -0.01642888 -224.71357678 -0.01642888 -0.71451352 0.55D-01 0.13D+00 4108.94
2 1 5 1.18628298 -0.78046434 -225.47761224 -0.76403546 -0.00066274 0.13D-03 0.18D-03 5292.35
3 1 5 1.18922630 -0.78230856 -225.47945646 -0.00184422 -0.00058462 0.34D-05 0.76D-06 6494.41
4 1 5 1.18941423 -0.78237678 -225.47952468 -0.00006822 -0.00000305 0.30D-07 0.67D-07 7696.59
5 1 5 1.18942132 -0.78237921 -225.47952711 -0.00000243 -0.00000964 0.31D-08 0.80D-09 8900.43
6 1 5 1.18942279 -0.78237966 -225.47952756 -0.00000046 -0.00000017 0.58D-10 0.92D-10 10104.62
7 1 5 1.18942294 -0.78237971 -225.47952761 -0.00000004 -0.00000026 0.58D-11 0.25D-11 11309.05
Energies without level shift correction:
7 1 5 1.18942294 -0.72555283 -225.42270073
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00551856 0.00245005
Space S -0.14840820 0.05537241
Space P -0.57162606 0.13160047
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 35.3%
S 7.0% 5.4%
P 0.0% 51.3% 0.0%
Initialization: 0.5%
Other: 0.5%
Total CPU: 11309.1 seconds
=====================================
gnormi= 1.00245005 gnorms= 0.05537241 gnormp= 0.13160047 gnorm= 1.18942294
ecorri= -0.00551856 ecorrs= -0.14840820 ecorrp= -0.57162606 ecorr= -0.78237971
Reference coefficients greater than 0.0500000
=============================================
22222222220/02\2000 0.8205584
222222222200/2\2000 -0.3970104
2222222222/002\2000 0.1384599
22222222220/0\/2\00 -0.1194686
22222222220/02\0020 -0.1088965
22222222220/02200\0 0.0984243
22222222220/02\0200 -0.0926296
22222222220/02/\\00 -0.0920626
22222222220/02020\0 -0.0892602
22222222220/02/\0\0 -0.0817964
22222222220/0\2/0\0 0.0734317
22222222220/0/\2\00 0.0677363
222222222200/\/2\00 0.0596605
22222222220/00\2200 -0.0558575
22222222220/0/\\/\0 0.0544247
222222222200/2\0020 0.0537621
RESULTS FOR STATE 5.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00245005 -0.00551856 0.77047810
Singles 0.05537241 -0.14840820 -0.32006371
Pairs 0.13160047 -0.57162603 -1.23279410
Total 1.18942294 -0.72555279 -0.78237971
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.69714790
Nuclear energy 163.50434972
Kinetic energy 225.09186645
One electron energy -622.29187096
Two electron energy 233.30799363
Virial quotient -1.00172224
Correlation energy -0.78237971
!RSPT2 STATE 5.2 Energy -225.479527609575
Properties without orbital relaxation:
!RSPT2 STATE 5.2 Dipole moment 1.31261901 0.71792489 0.00000000
Dipole moment /Debye 3.33612622 1.82466355 0.00000000
!RSPT expec <5.2|H|5.2> -225.376239693370
Correlation energy -0.80772738
!RSPT3 STATE 5.2 Energy -225.504875277403
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 563491.21 40960.66 39044.90 40732.02 38614.84 37906.60 39030.69 47493.95 40911.32 40583.33 39022.42
REAL TIME * 565746.47 SEC
DISK USED * 22.34 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: 6
Number of reference states: 1 Roots: 6
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
6 -224.69238998
2 -224.74340628
3 -224.73434064
4 -224.73229567
5 -224.69714790
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -15.57135367
Zeroth-order total energy: -117.24098931
First-order energy: -107.45140067
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 6 1.05524474 -0.01657342 -224.70896340 -0.01657342 -0.71725884 0.55D-01 0.13D+00 4491.21
2 1 6 1.18774393 -0.78275660 -225.47514657 -0.76618317 -0.00043875 0.12D-03 0.18D-03 5702.06
3 1 6 1.19032417 -0.78448646 -225.47687644 -0.00172987 -0.00060018 0.37D-05 0.78D-06 6910.39
4 1 6 1.19050118 -0.78455199 -225.47694196 -0.00006552 -0.00000095 0.32D-07 0.75D-07 8118.14
5 1 6 1.19050825 -0.78455444 -225.47694441 -0.00000245 -0.00001020 0.37D-08 0.81D-09 9312.79
6 1 6 1.19050976 -0.78455491 -225.47694488 -0.00000047 -0.00000014 0.57D-10 0.12D-09 10496.68
7 1 6 1.19050994 -0.78455496 -225.47694494 -0.00000005 -0.00000029 0.84D-11 0.24D-11 11674.02
Energies without level shift correction:
7 1 6 1.19050994 -0.72740198 -225.41979195
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00557300 0.00248072
Space S -0.14900824 0.05571641
Space P -0.57282073 0.13231281
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 37.4%
S 6.8% 5.2%
P 0.0% 49.6% 0.0%
Initialization: 0.5%
Other: 0.4%
Total CPU: 11674.0 seconds
=====================================
gnormi= 1.00248072 gnorms= 0.05571641 gnormp= 0.13231281 gnorm= 1.19050994
ecorri= -0.00557300 ecorrs= -0.14900824 ecorrp= -0.57282073 ecorr= -0.78455496
Reference coefficients greater than 0.0500000
=============================================
222222222200/2\2000 0.8049387
22222222220/02\2000 0.3373741
2222222222/002\2000 0.3066334
222222222200/\/2\00 -0.1198909
222222222200/2\0020 -0.1057014
222222222200/2\0200 -0.0907911
222222222200/2/\\00 -0.0895835
222222222200/2200\0 0.0876237
222222222200/2/\0\0 -0.0836658
222222222200/2020\0 -0.0812187
222222222200/\2/0\0 0.0692968
222222222200//\2\00 0.0605288
222222222200//\\/\0 0.0552466
222222222200/0\2200 -0.0548614
22222222220/0\/2\00 -0.0503686
RESULTS FOR STATE 6.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00248072 -0.00557300 0.77253316
Singles 0.05571641 -0.14900824 -0.32143205
Pairs 0.13231281 -0.57282070 -1.23565606
Total 1.19050994 -0.72740194 -0.78455496
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.69238998
Nuclear energy 163.50434972
Kinetic energy 225.08156038
One electron energy -622.46146103
Two electron energy 233.48016638
Virial quotient -1.00175663
Correlation energy -0.78455496
!RSPT2 STATE 6.2 Energy -225.476944935112
Properties without orbital relaxation:
!RSPT2 STATE 6.2 Dipole moment -2.14360829 1.30567129 0.00000000
Dipole moment /Debye -5.44815196 3.31846803 0.00000000
!RSPT expec <6.2|H|6.2> -225.372463193816
Correlation energy -0.80963394
!RSPT3 STATE 6.2 Energy -225.502023920637
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 604562.06 41070.85 40960.66 39044.90 40732.02 38614.84 37906.60 39030.69 47493.95 40911.32 40583.33
REAL TIME * 606983.15 SEC
DISK USED * 22.34 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: 7
Number of reference states: 1 Roots: 7
Reference symmetry: 2 Singlet
Number of electrons: 36
Maximum number of shells: 8
Maximum number of spin couplings: 429
Reference space: 3344 conf 6880 CSFs
N elec internal: 483855 conf 2204235 CSFs
N-1 el internal: 439125 conf 3277440 CSFs
N-2 el internal: 195990 conf 2271600 CSFs
Number of electrons in valence space: 26
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 14
Number of core orbitals: 5 ( 5 0 )
Number of closed-shell orbitals: 9 ( 9 0 )
Number of active orbitals: 10 ( 4 6 )
Number of external orbitals: 298 ( 196 102 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 43
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
7 -224.67331913
2 -224.74340628
3 -224.73434064
4 -224.73229567
5 -224.69714790
6 -224.69238998
1 -224.77017844
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.59D-04
Number of N-2 electron functions: 361
Number of N-1 electron functions: 3277440
Number of internal configurations: 1100920
Number of singly external configurations: 488119540
Number of doubly external configurations: 8125633
Total number of contracted configurations: 497346093
Total number of uncontracted configurations:55088646060
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.59D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 163.50434972
Core energy: -265.17398535
Zeroth-order valence energy: -10.74700153
Zeroth-order total energy: -112.41663717
First-order energy: -112.25668196
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.21 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10529526 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 7 1.07211185 -0.02163356 -224.69495268 -0.02163356 -0.80538895 0.72D-01 0.15D+00 3433.82
2 1 7 1.22017008 -0.84096792 -225.51428705 -0.81933436 0.00639038 0.11D-02 0.12D-02 4612.98
3 1 7 1.20697066 -0.84203076 -225.51534989 -0.00106284 -0.00303643 0.64D-04 0.26D-04 5791.06
4 1 7 1.20811108 -0.84252235 -225.51584148 -0.00049159 0.00038629 0.28D-05 0.20D-05 6967.38
5 1 7 1.20801551 -0.84250095 -225.51582008 0.00002140 -0.00011499 0.26D-06 0.79D-07 8142.87
6 1 7 1.20803403 -0.84250698 -225.51582611 -0.00000603 0.00001951 0.16D-07 0.90D-08 9318.66
7 1 7 1.20803310 -0.84250671 -225.51582584 0.00000027 -0.00000610 0.18D-08 0.49D-09 10492.79
8 1 7 1.20803360 -0.84250689 -225.51582602 -0.00000018 0.00000118 0.14D-09 0.69D-10 11666.32
Energies without level shift correction:
8 1 7 1.20803360 -0.78009681 -225.45341594
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00705241 0.00379221
Space S -0.17056211 0.06554269
Space P -0.60248229 0.13869870
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 28.4%
S 7.8% 6.0%
P 0.0% 56.8% 0.1%
Initialization: 0.5%
Other: 0.5%
Total CPU: 11666.3 seconds
=====================================
gnormi= 1.00379221 gnorms= 0.06554269 gnormp= 0.13869870 gnorm= 1.20803360
ecorri= -0.00705241 ecorrs= -0.17056211 ecorrp= -0.60248229 ecorr= -0.84250689
Reference coefficients greater than 0.0500000
=============================================
222222222/000222\00 0.9057273
222222222/0002220\0 0.1834830
222222222/00022\/\0 -0.1807317
222222222/00022\200 -0.1548312
222222222/000220\20 -0.1471729
222222222/0002\2200 0.1434265
222222222/0002/2\\0 0.0867158
222222222/000\22200 0.0757225
222222222/000/2\\20 0.0610182
222222222/0002\2/\0 0.0605317
RESULTS FOR STATE 7.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00379221 -0.00705240 0.82727312
Singles 0.06554269 -0.17056189 -0.36841494
Pairs 0.13869870 -0.60248203 -1.30136507
Total 1.20803360 -0.78009632 -0.84250689
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -224.67331913
Nuclear energy 163.50434972
Kinetic energy 225.71977345
One electron energy -628.19389632
Two electron energy 239.17372058
Virial quotient -0.99909646
Correlation energy -0.84250689
!RSPT2 STATE 7.2 Energy -225.515826016339
Properties without orbital relaxation:
!RSPT2 STATE 7.2 Dipole moment -0.47123519 -0.04758279 0.00000000
Dipole moment /Debye -1.19768193 -0.12093547 0.00000000
!RSPT expec <7.2|H|7.2> -225.389913954690
Correlation energy -0.86567035
!RSPT3 STATE 7.2 Energy -225.538989480610
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3417.66 500 700 610 900 950 970 1000 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 14 52.97 500 610 700 1000 520 2140 2142 2143 2144 2145
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
2146 2147 2148 2141
MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 645735.40 41173.34 41070.85 40960.66 39044.90 40732.02 38614.84 37906.60 39030.69 47493.95 40911.32
REAL TIME * 648267.26 SEC
DISK USED * 22.34 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -225.538989480610
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-225.53898948 -225.50202392 -225.50487528 -225.54622141 -225.54546299 -225.55826186 -225.58782118 -225.79593067
**********************************************************************************************************************************
Molpro calculation terminated
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