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CASPT3/Data/archive/cyclopropenone_cas8pt3_avtz_S0min_sa5_5A1_new.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1200044/molpro.M5bjLykNvz/
Global scratch directory : /state/partition1/1200044/molpro.M5bjLykNvz/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1200044/molpro.M5bjLykNvz/
id : irsamc
Nodes nprocs
compute-15-2.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
***,cyclopropenone, CASPT3(6,8)/aug-cc-pVTZ calculation of 5 A1 singlet states
memory,2000,m
file,2,cycloprop_sa5cas8_avtz_a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 1.27491826 -1.86930519
C 0.00000000 -1.27491826 -1.86930519
C 0.00000000 0.00000000 0.51814554
O 0.00000000 0.00000000 2.79326776
H 0.00000000 2.92791371 -3.05679837
H 0.00000000 -2.92791371 -3.05679837}
BASIS=AVTZ
INT
{MULTI
occ,8,4,6,1
closed,8,0,3,0
wf,28,1,0
state,5
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0
state,5}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,5}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * cyclopropenone, CASPT3(6,8)/aug-cc-pVTZ calculation of 5 A1 singlet st
64 bit serial version DATE: 16-Feb-22 TIME: 16:59:04
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 2000 MW
Total memory per node: 2000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 2000.0 MW
Permanent file 2 cycloprop_sa5cas8_avtz_a1.wfu assigned. Implementation=df Size= 19.98 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 = 28.00000000
_PROGRAM = RS2
_DMX(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ(1:5) = -2.69505338 2.30005887 -1.31114960 -0.34276907 -1.22168737
_EMP2(1:5) = -190.27485417 -190.01872898 -189.98538981 -189.96036416 -189.97645815
_ENERGR(1:5) = -189.58578073 -189.38190704 -189.34796840 -189.34197475 -189.27537455
_ENERGU(1:5) = -190.22409245 -189.97031093 -189.93698701 -189.91474656 -189.91973752
_ENERGY(1:5) = -190.27485417 -190.01872898 -189.98538981 -189.96036416 -189.97645815
_ENERGY_METHOD = RS2
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -189.38660109
_ENUC = 95.53596772
_MSENERGY(1:5) = -190.29134156 -190.02225493 -189.98217446 -189.97970205 -189.94032228
_MSENERGY0(1:5) = -119.59632326 -119.30150890 -119.25423081 -119.23274384 -119.14522381
_MSENERGR(1:5) = -189.62079214 -189.38526162 -189.34398771 -189.29256014 -189.29040386
_MSENERGR0(1:5) = -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
_MSSMH(1:25) = 0.92490246 0.00028923 0.00067819 0.00115985 -0.00719982 0.00028923
0.92792200 -0.00022518 -0.00022551 0.00115233 0.00067819 -0.00022518
0.92794100 0.00000488 0.00045341 0.00115985 -0.00022551 0.00000488
0.93168314 0.00240432 -0.00719982 0.00115233 0.00045341 0.00240432
0.91715306
_MSCOEFF(1:25) = 0.99534427 -0.00157500 0.00722050 0.02910802 0.09158546 0.00270688
0.99926108 -0.02983283 -0.02397589 -0.00226175 0.02302701 -0.03343476
-0.97835045 -0.16201087 -0.12220785 0.08260604 -0.01214130 0.20249694
-0.68291972 -0.69688197 -0.04391425 -0.01447443 0.02971970 -0.71130234
0.70073373
_MSCOEFF0(1:25) = 0.94809216 -0.00525310 -0.00359243 0.07508028 0.30893964 0.03525404
0.95992738 0.26216383 -0.05287010 -0.07597010 0.01870016 0.25318160
-0.96125563 -0.09966890 -0.04003876 0.07342369 -0.07867810 0.08279305
-0.99062489 0.01504531 -0.30681862 0.09066787 -0.01975201 -0.01720892
0.94707728
_MSNSTATES = 5.00000000
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_ROOT(1:5) = 1.00000000 2.00000000 3.00000000 4.00000000 5.00000000
_STATUS = 1.00000000
_TROV = -0.00523247
_HMAT = -189.84182463
_VERSION = 0.20190010D+07
_DATE = 07-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
_PGROUP = C2v
_TIME = 13:06:07
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:5) = 6.01841254 6.01841254 6.01841254 6.01841254 6.01841254
_DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:5) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:10) = -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:10) = -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:10) = 0.18933530 -0.34751730 -2.61483248 0.54294205 0.04659447 0.01307348
-1.39582557 -0.04867057 -0.01003383 -0.02518671
_MSDMX(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_MSTRDMX(1:20) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
_MSDMY(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_MSTRDMY(1:20) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
_MSDMZ(1:5) = -1.95426628 0.54330632 0.31579465 -1.17851476 -0.95042564
_MSTRDMZ(1:20) = 0.00179121 -0.25404350 1.58475366 -0.65209652 0.00179121 -3.09834896
0.63465701 -0.12732579 -0.25404350 -3.09834896 -0.46758911 0.13182493
1.58475366 0.63465701 -0.46758911 0.70706141 -0.65209652 -0.12732579
0.13182493 0.70706141
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.02
REAL TIME * 0.34 SEC
DISK USED * 31.46 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 1.274918260 -1.869305190
2 C 6.00 0.000000000 -1.274918260 -1.869305190
3 C 6.00 0.000000000 0.000000000 0.518145540
4 O 8.00 0.000000000 0.000000000 2.793267760
5 H 1.00 0.000000000 2.927913710 -3.056798370
6 H 1.00 0.000000000 -2.927913710 -3.056798370
Bond lengths in Bohr (Angstrom)
1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
3-4 2.275122220
( 1.203942831)
Bond angles
1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
3-2-6 153.79562028
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
NUCLEAR REPULSION ENERGY 95.53596772
Eigenvalues of metric
1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
548.667 MB (compressed) written to integral file ( 60.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 1.64 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.27 SEC
FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 468.54 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.76 6.64 0.02
REAL TIME * 8.11 SEC
DISK USED * 1.56 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: 11 ( 8 0 3 0 )
Number of active orbitals: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 358 (842 determinants, 3136 intermediate states)
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Wavefunction dump at record 2142.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.20000 0.20000 0.20000 0.20000 0.20000
Number of orbital rotations: 1185 ( 9 closed/active, 794 closed/virtual, 0 active/active, 382 active/virtual )
Total number of variables: 5395
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 12 21 0 -189.38660109 -189.38660109 -0.00000000 0.00003588 0.00000000 0.00000002 0.16E-10 0.94
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.74E-08)
Final energy: -189.38660109
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99829
2.1 2.00000 0.00000 3 1 s 1.00047
3.1 2.00000 0.00000 1 1 s 1.00006
4.1 2.00000 0.00000 3 2 s 0.44640 3 1 pz 0.26029 4 2 s 0.81182
5.1 2.00000 0.00000 1 2 s 0.74982 1 1 py -0.32793 3 2 s 0.34915 3 1 pz -0.34163
6.1 2.00000 0.00000 1 2 s -0.41125 1 1 pz 0.49938 3 2 s 0.46548 4 2 s -0.26133
4 1 pz -0.29075 5 1 s -0.54876 5 3 s 0.29065
7.1 2.00000 0.00000 1 1 py -0.39516 3 2 s -0.26577 3 1 pz -0.40613 4 2 s 0.37477
4 1 pz 0.64641 5 1 s -0.39237
8.1 2.00000 0.00000 1 1 pz 0.44030 1 1 py 0.75802 3 1 pz -0.32330 4 1 pz 0.30962
5 1 s 0.34156
1.2 1.00000 0.00000 1 1 px 0.39396 3 1 px 0.50903 4 1 px 0.60089
2.2 1.00000 0.00000 1 1 px 0.65249 4 1 px -0.61207
3.2 1.00000 0.00000 1 4 px -0.62038 3 1 px 0.34782 3 4 px -0.41128
4.2 1.00000 0.00000 1 1 px -0.48957 3 1 px 0.80809 3 4 px 0.45208 4 1 px -0.41672
4 4 px -0.26654
1.3 2.00000 0.00000 1 1 s 1.00046
2.3 2.00000 0.00000 1 2 s 0.73764 1 1 py 0.35439 3 1 py 0.26611 5 1 s 0.62244
5 3 s -0.30528
3.3 2.00000 0.00000 1 1 pz 0.55674 3 1 py 0.61501 4 1 py 0.32570 5 1 s -0.47942
5 3 s 0.27840
4.3 1.00000 0.00000 1 4 s -0.30610 1 1 pz -0.38727 4 1 py 0.86718
5.3 1.00000 0.00000 1 4 s 1.08663 1 5 s 7.19914 1 3 py -0.55372 1 3 pz 0.37977
1 4 py -2.65167 1 4 pz 1.61563 3 4 py -0.59016 5 4 s 4.50019
6.3 1.00000 0.00000 1 4 s 2.34559 1 5 s 21.54073 1 3 py 1.37483 1 3 pz -1.52910
1 4 py -5.16961 1 4 pz 1.72742 1 3 d1- -0.51906 1 3 d2+ -0.45625
3 3 py 0.35148 3 4 py -3.15755 3 3 d1- -0.34254 4 4 py 0.64776
5 2 s -0.51006 5 3 s -5.13633 5 4 s 4.64447 5 3 py 0.89846
5 3 pz -0.62753
1.4 1.00000 0.00000 1 1 px 1.17785
CI Coefficients of symmetry 1
=============================
2200 200 0 0.93850503 -0.00526985 -0.00282323 0.07516270 0.28802393
2200 a0b 0 -0.01271029 -0.18384130 0.66570679 0.05929767 0.02794013
2200 b0a 0 0.01271029 0.18384130 -0.66570679 -0.05929767 -0.02794013
2200 ab0 0 0.02325995 0.66227182 0.18741799 -0.03803818 -0.05511580
2200 ba0 0 -0.02325995 -0.66227182 -0.18741799 0.03803818 0.05511580
2ab0 200 0 -0.06121448 0.05397901 -0.04280211 0.64251305 0.02545919
2ba0 200 0 0.06121448 -0.05397901 0.04280211 -0.64251305 -0.02545919
2b0a 200 0 0.16496597 -0.05392061 0.00677151 0.04205078 -0.59537426
2a0b 200 0 -0.16496597 0.05392061 -0.00677151 -0.04205078 0.59537426
a2b0 200 0 0.00407561 -0.01391700 0.02007027 -0.21666619 0.03146523
b2a0 200 0 -0.00407561 0.01391700 -0.02007027 0.21666619 -0.03146523
b20a 200 0 -0.06331700 0.02592979 -0.01738961 -0.01358432 0.18041484
a20b 200 0 0.06331700 -0.02592979 0.01738961 0.01358432 -0.18041484
2000 200 2 -0.14551707 0.01480781 -0.00060092 -0.02249407 0.17484760
2002 200 0 -0.04716801 -0.00561950 -0.00213746 -0.02449254 -0.16323532
ab02 200 0 -0.03543980 0.01293711 -0.00290703 -0.00134921 0.12204042
ba02 200 0 0.03543980 -0.01293711 0.00290703 0.00134921 -0.12204042
abba 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
baab 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
0202 200 0 -0.08035214 0.01008980 -0.00302827 0.00813905 0.10183385
aabb 200 0 -0.00769962 0.00597472 -0.00552021 0.08503186 -0.00632487
bbaa 200 0 -0.00769962 0.00597472 -0.00552021 0.08503186 -0.00632487
2000 a0b 2 0.00130223 0.02077996 -0.07093928 -0.00646875 -0.00365761
2000 b0a 2 -0.00130223 -0.02077996 0.07093928 0.00646875 0.00365761
ba00 200 2 -0.07062931 0.00239255 0.00156622 -0.00802197 0.02395383
ab00 200 2 0.07062931 -0.00239255 -0.00156622 0.00802197 -0.02395383
2000 ab0 2 -0.00157233 -0.06676112 -0.01707153 0.00453505 0.00753267
2000 ba0 2 0.00157233 0.06676112 0.01707153 -0.00453505 -0.00753267
0ab2 200 0 0.00242988 -0.00374675 0.00390611 -0.06306819 0.01285415
0ba2 200 0 -0.00242988 0.00374675 -0.00390611 0.06306819 -0.01285415
0b0a 200 2 -0.02124076 0.00597173 -0.00190041 -0.00303647 0.06224524
0a0b 200 2 0.02124076 -0.00597173 0.00190041 0.00303647 -0.06224524
b00a 200 2 0.01411409 -0.00595729 0.00212676 0.00355365 -0.06178092
a00b 200 2 -0.01411409 0.00595729 -0.00212676 -0.00355365 0.06178092
20ab 200 0 -0.00051843 -0.00463528 0.00075721 -0.02227314 -0.05741258
20ba 200 0 0.00051843 0.00463528 -0.00075721 0.02227314 0.05741258
2a0b ba0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
2b0a ab0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
0200 200 2 -0.02310587 -0.00415475 0.00256319 -0.00081659 -0.05294293
b0a0 200 2 0.00306133 -0.00398728 0.00399604 -0.05124778 0.00033968
a0b0 200 2 -0.00306133 0.00398728 -0.00399604 0.05124778 -0.00033968
Energy: -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.624290730209
Nuclear energy 95.53596772
Kinetic energy 190.15453204
One electron energy -447.67389947
Two electron energy 162.51364103
Virial ratio 1.99721152
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.74117684
Dipole moment /Debye 0.00000000 0.00000000 -4.42534024
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -189.385321993686
Nuclear energy 95.53596772
Kinetic energy 188.47078672
One electron energy -440.99013324
Two electron energy 156.06884353
Virial ratio 2.00485240
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.88880645
Dipole moment /Debye 0.00000000 0.00000000 2.25897271
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -189.345547893601
Nuclear energy 95.53596772
Kinetic energy 188.44478957
One electron energy -440.89135481
Two electron energy 156.00983920
Virial ratio 2.00477996
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.37611566
Dipole moment /Debye 0.00000000 0.00000000 0.95592805
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -189.340149495218
Nuclear energy 95.53596772
Kinetic energy 188.80287290
One electron energy -442.05934035
Two electron energy 157.18322313
Virial ratio 2.00284570
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.44961893
Dipole moment /Debye 0.00000000 0.00000000 -1.14274247
Results for state 5.1
=====================
!MCSCF STATE 5.1 Energy -189.237695354061
Nuclear energy 95.53596772
Kinetic energy 190.63326306
One electron energy -447.21086286
Two electron energy 162.43719979
Virial ratio 1.99267931
!MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.37013556
Dipole moment /Debye 0.00000000 0.00000000 -6.02388915
State-averaged charge density matrix saved on record 2142.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -1.741176843878 au = -4.425340242863 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.888806453895 au = 2.258972707091 Debye
!MCSCF expec <3.1|DMZ|3.1> 0.376115663241 au = 0.955928047381 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.449618926301 au = -1.142742470707 Debye
!MCSCF expec <5.1|DMZ|5.1> -2.370135564055 au = -6.023889146891 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> -0.004430110966 au = -0.011259481429 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.552855352917 au = 1.405126107866 Debye
!MCSCF trans <1.1|DMZ|4.1> -0.620327656656 au = -1.576612365605 Debye
!MCSCF trans <1.1|DMZ|5.1> -1.802372131104 au = -4.580872960972 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68966 4 1 s 0.99829
2.1 2.00000 -11.42119 3 1 s 1.00047
3.1 2.00000 -11.37700 1 1 s 1.00006
4.1 2.00000 -1.50132 3 2 s 0.44640 3 1 pz 0.26029 4 2 s 0.81182
5.1 2.00000 -1.28597 1 2 s 0.74982 1 1 py -0.32793 3 2 s 0.34915 3 1 pz -0.34163
6.1 2.00000 -0.85828 1 2 s -0.41125 1 1 pz 0.49938 3 2 s 0.46548 4 2 s -0.26133
4 1 pz -0.29075 5 1 s -0.54876 5 3 s 0.29065
7.1 2.00000 -0.78716 1 1 py -0.39516 3 2 s -0.26577 3 1 pz -0.40613 4 2 s 0.37477
4 1 pz 0.64641 5 1 s -0.39237
8.1 2.00000 -0.63127 1 1 pz 0.44030 1 1 py 0.75802 3 1 pz -0.32330 4 1 pz 0.30962
5 1 s 0.34156
1.2 1.91765 -0.64909 1 1 px 0.39396 3 1 px 0.50903 4 1 px 0.60089
2.2 1.59403 -0.45276 1 1 px 0.65249 4 1 px -0.61207
3.2 0.20536 0.05346 1 4 px -0.62038 3 1 px 0.34782 3 4 px -0.41128
4.2 0.23000 0.10220 1 1 px -0.48957 3 1 px 0.80809 3 4 px 0.45208 4 1 px -0.41672
4 4 px -0.26654
1.3 2.00000 -11.37545 1 1 s 1.00046
2.3 2.00000 -0.88190 1 2 s 0.73764 1 1 py 0.35439 3 1 py 0.26611 5 1 s 0.62244
5 3 s -0.30528
3.3 2.00000 -0.65735 1 1 pz 0.55674 3 1 py 0.61501 4 1 py 0.32570 5 1 s -0.47942
5 3 s 0.27840
4.3 1.59899 -0.44097 1 4 s -0.30610 1 1 pz -0.38727 4 1 py 0.86718
5.3 0.20042 0.02457 1 4 s 1.08663 1 5 s 7.19914 1 3 py -0.55372 1 3 pz 0.37977
1 4 py -2.65167 1 4 pz 1.61563 3 4 py -0.59016 5 4 s 4.50019
6.3 0.19991 0.07310 1 4 s 2.34559 1 5 s 21.54073 1 3 py 1.37483 1 3 pz -1.52910
1 4 py -5.16961 1 4 pz 1.72742 1 3 d1- -0.51906 1 3 d2+ -0.45625
3 3 py 0.35148 3 4 py -3.15755 3 3 d1- -0.34254 4 4 py 0.64776
5 2 s -0.51006 5 3 s -5.13633 5 4 s 4.64447 5 3 py 0.89846
5 3 pz -0.62753
1.4 0.05364 0.11262 1 1 px 1.17785
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2200 200 0 0.93850503 -0.00526985 -0.00282323 0.07516270 0.28802393
2200 a0b 0 -0.01271029 -0.18384130 0.66570679 0.05929767 0.02794013
2200 b0a 0 0.01271029 0.18384130 -0.66570679 -0.05929767 -0.02794013
2200 ab0 0 0.02325995 0.66227182 0.18741799 -0.03803818 -0.05511580
2200 ba0 0 -0.02325995 -0.66227182 -0.18741799 0.03803818 0.05511580
2ab0 200 0 -0.06121448 0.05397901 -0.04280211 0.64251305 0.02545919
2ba0 200 0 0.06121448 -0.05397901 0.04280211 -0.64251305 -0.02545919
2b0a 200 0 0.16496597 -0.05392061 0.00677151 0.04205078 -0.59537426
2a0b 200 0 -0.16496597 0.05392061 -0.00677151 -0.04205078 0.59537426
a2b0 200 0 0.00407561 -0.01391700 0.02007027 -0.21666619 0.03146523
b2a0 200 0 -0.00407561 0.01391700 -0.02007027 0.21666619 -0.03146523
b20a 200 0 -0.06331700 0.02592979 -0.01738961 -0.01358432 0.18041484
a20b 200 0 0.06331700 -0.02592979 0.01738961 0.01358432 -0.18041484
2000 200 2 -0.14551707 0.01480781 -0.00060092 -0.02249407 0.17484760
2002 200 0 -0.04716801 -0.00561950 -0.00213746 -0.02449254 -0.16323532
ab02 200 0 -0.03543980 0.01293711 -0.00290703 -0.00134921 0.12204042
ba02 200 0 0.03543980 -0.01293711 0.00290703 0.00134921 -0.12204042
abba 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
baab 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
0202 200 0 -0.08035214 0.01008980 -0.00302827 0.00813905 0.10183385
aabb 200 0 -0.00769962 0.00597472 -0.00552021 0.08503186 -0.00632487
bbaa 200 0 -0.00769962 0.00597472 -0.00552021 0.08503186 -0.00632487
2000 a0b 2 0.00130223 0.02077996 -0.07093928 -0.00646875 -0.00365761
2000 b0a 2 -0.00130223 -0.02077996 0.07093928 0.00646875 0.00365761
ba00 200 2 -0.07062931 0.00239255 0.00156622 -0.00802197 0.02395383
ab00 200 2 0.07062931 -0.00239255 -0.00156622 0.00802197 -0.02395383
2000 ab0 2 -0.00157233 -0.06676112 -0.01707153 0.00453505 0.00753267
2000 ba0 2 0.00157233 0.06676112 0.01707153 -0.00453505 -0.00753267
0ab2 200 0 0.00242988 -0.00374675 0.00390611 -0.06306819 0.01285415
0ba2 200 0 -0.00242988 0.00374675 -0.00390611 0.06306819 -0.01285415
0b0a 200 2 -0.02124076 0.00597173 -0.00190041 -0.00303647 0.06224524
0a0b 200 2 0.02124076 -0.00597173 0.00190041 0.00303647 -0.06224524
b00a 200 2 0.01411409 -0.00595729 0.00212676 0.00355365 -0.06178092
a00b 200 2 -0.01411409 0.00595729 -0.00212676 -0.00355365 0.06178092
20ab 200 0 -0.00051843 -0.00463528 0.00075721 -0.02227314 -0.05741258
20ba 200 0 0.00051843 0.00463528 -0.00075721 0.02227314 0.05741258
2a0b ba0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
2b0a ab0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
0200 200 2 -0.02310587 -0.00415475 0.00256319 -0.00081659 -0.05294293
b0a0 200 2 0.00306133 -0.00398728 0.00399604 -0.05124778 0.00033968
a0b0 200 2 -0.00306133 0.00398728 -0.00399604 0.05124778 -0.00033968
Energy: -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 8.33 1.57 6.64 0.02
REAL TIME * 9.85 SEC
DISK USED * 1.56 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: 5 Roots: 1 2 3 4 5
Number of reference states: 5 Roots: 1 2 3 4 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62429073
2 -189.38532199
3 -189.34554789
4 -189.34014950
5 -189.23769535
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8432D-07
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4381D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1237D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8914D-07
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-07
Number of N-2 electron functions: 1093
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 6149513
Total number of contracted configurations: 12408311
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 0.200000 0.200000 0.200000 0.200000 0.200000
FIMAX= 0.66D-01 FXMAX= 0.81D-08 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -16.18981303 -15.77878995 -15.73958378 -15.71263618 -15.66907013
Zeroth-order total energy: -124.29698737 -123.88596430 -123.84675813 -123.81981053 -123.77624448
First-order energy: -65.32730336 -65.49935770 -65.49878976 -65.52033897 -65.46145088
Diagonal Coupling coefficients finished. Storage:12909536 words, CPU-Time: 0.98 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1140597 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 1.05948593 -0.01784578 -189.64213651 -0.01784578 -0.62706754 0.59D-01 0.11D+00 21.36
1 2 2 1.06771440 -0.02031432 -189.40563631 -0.02031432 -0.59098948 0.68D-01 0.10D+00 21.36
1 3 3 1.06773988 -0.02032197 -189.36586986 -0.02032197 -0.59042428 0.68D-01 0.10D+00 21.36
1 4 4 1.05710283 -0.01713085 -189.35728034 -0.01713085 -0.58049808 0.57D-01 0.11D+00 21.36
1 5 5 1.16244028 -0.04873208 -189.28642744 -0.04873208 -0.70802010 0.16D+00 0.12D+00 21.36
2 1 1 1.17356270 -0.68097797 -190.30526870 -0.66313219 0.00094126 0.71D-04 0.96D-04 111.09
2 2 2 1.17604888 -0.65420064 -190.03952264 -0.63388632 0.00109130 0.15D-03 0.97D-04 111.09
2 3 3 1.17540388 -0.65353074 -189.99907863 -0.63320877 0.00112017 0.15D-03 0.95D-04 111.09
2 4 4 1.16644985 -0.63582159 -189.97597109 -0.61869074 0.00009726 0.83D-04 0.92D-04 111.09
2 5 5 1.29780490 -0.80212257 -190.03981792 -0.75339048 -0.00222414 0.30D-02 0.23D-03 111.09
3 1 1 1.17299462 -0.68121279 -190.30550352 -0.00023482 -0.00031817 0.90D-06 0.15D-06 200.58
3 2 2 1.17627241 -0.65476584 -190.04008783 -0.00056520 -0.00039184 0.22D-05 0.23D-06 200.58
3 3 3 1.17566569 -0.65411103 -189.99965892 -0.00058029 -0.00039601 0.21D-05 0.22D-06 200.58
3 4 4 1.16646493 -0.63621090 -189.97636040 -0.00038931 -0.00029127 0.18D-05 0.22D-06 200.58
3 5 5 1.29906310 -0.80452351 -190.04221887 -0.00240094 -0.00093633 0.53D-04 0.24D-05 200.58
4 1 1 1.17302964 -0.68122538 -190.30551611 -0.00001259 0.00000109 0.34D-08 0.40D-08 289.78
4 2 2 1.17628993 -0.65477451 -190.04009650 -0.00000867 0.00000609 0.22D-07 0.17D-07 289.78
4 3 3 1.17567967 -0.65411849 -189.99966638 -0.00000746 0.00000691 0.30D-07 0.12D-07 289.78
4 4 4 1.16650736 -0.63622621 -189.97637571 -0.00001531 -0.00000142 0.16D-07 0.13D-07 289.78
4 5 5 1.29940876 -0.80466139 -190.04235675 -0.00013788 -0.00006517 0.15D-05 0.63D-07 289.78
5 1 1 1.17302952 -0.68122536 -190.30551609 0.00000002 -0.00000169 0.70D-10 0.19D-10 379.27
5 2 2 1.17629577 -0.65477631 -190.04009831 -0.00000180 -0.00000299 0.12D-08 0.14D-09 379.27
5 3 3 1.17568502 -0.65412014 -189.99966803 -0.00000165 -0.00000290 0.11D-08 0.11D-09 379.27
5 4 4 1.16651184 -0.63622759 -189.97637709 -0.00000138 -0.00000205 0.11D-08 0.67D-10 379.27
5 5 5 1.29946619 -0.80467940 -190.04237476 -0.00001801 -0.00001333 0.48D-07 0.12D-08 379.27
6 1 1 1.17302969 -0.68122541 -190.30551614 -0.00000005 -0.00000002 0.65D-12 0.47D-12 468.51
6 2 2 1.17629596 -0.65477637 -190.04009836 -0.00000006 0.00000003 0.19D-10 0.18D-10 468.51
6 3 3 1.17568512 -0.65412017 -189.99966806 -0.00000003 0.00000005 0.26D-10 0.13D-10 468.51
6 4 4 1.16651228 -0.63622773 -189.97637722 -0.00000013 -0.00000004 0.14D-10 0.12D-10 468.51
6 5 5 1.29947178 -0.80468084 -190.04237620 -0.00000144 -0.00000113 0.11D-08 0.65D-10 468.51
7 1 1 1.17302970 -0.68122541 -190.30551614 -0.00000000 -0.00000001 0.15D-13 0.55D-14 556.66
7 2 2 1.17629611 -0.65477641 -190.04009841 -0.00000004 -0.00000005 0.15D-11 0.21D-12 556.66
7 3 3 1.17568520 -0.65412017 -189.99966807 -0.00000000 -0.00000002 0.33D-12 0.18D-12 556.66
7 4 4 1.16651236 -0.63622773 -189.97637722 -0.00000000 -0.00000001 0.52D-12 0.73D-13 556.66
7 5 5 1.29947323 -0.80468119 -190.04237655 -0.00000035 -0.00000022 0.55D-10 0.88D-12 556.66
8 1 1 1.17302970 -0.68122542 -190.30551615 -0.00000000 -0.00000000 0.29D-15 0.15D-15 644.20
8 2 2 1.17629611 -0.65477641 -190.04009841 -0.00000000 0.00000000 0.80D-14 0.26D-13 644.20
8 3 3 1.17568521 -0.65412017 -189.99966807 0.00000000 0.00000000 0.11D-13 0.17D-14 644.20
8 4 4 1.16651236 -0.63622773 -189.97637722 -0.00000000 -0.00000000 0.95D-14 0.81D-15 644.20
8 5 5 1.29947332 -0.80468121 -190.04237657 -0.00000002 -0.00000002 0.13D-11 0.50D-13 644.20
Energies without level shift correction:
8 1 1 1.17302970 -0.62931650 -190.25360723
8 2 2 1.17629611 -0.60188758 -189.98720957
8 3 3 1.17568521 -0.60141461 -189.94696250
8 4 4 1.16651236 -0.58627402 -189.92642351
8 5 5 1.29947332 -0.71483922 -189.95253457
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00447729 0.00227262
Space S -0.13415663 0.05860938
Space P -0.49068258 0.11214770
Energy contributions for state 2.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01240347 0.00948582
Space S -0.15231501 0.06679462
Space P -0.43716910 0.10001567
Energy contributions for state 3.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01249151 0.00942445
Space S -0.15301043 0.06679581
Space P -0.43591267 0.09946495
Energy contributions for state 4.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00642301 0.00327333
Space S -0.12691541 0.05738244
Space P -0.45293560 0.10585659
Energy contributions for state 5.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00625908 0.00428861
Space S -0.20409590 0.17677587
Space P -0.50448424 0.11840884
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.6%
S 3.8% 1.9%
P 0.1% 88.6% 1.9%
Initialization: 0.3%
Other: 0.8%
Total CPU: 644.2 seconds
=====================================
gnormi= 1.00227262 gnorms= 0.05860938 gnormp= 0.11214770 gnorm= 1.17302970
ecorri= -0.00447729 ecorrs= -0.13415663 ecorrp= -0.49068258 ecorr= -0.68122542
gnormi= 1.00948582 gnorms= 0.06679462 gnormp= 0.10001567 gnorm= 1.17629611
ecorri= -0.01240347 ecorrs= -0.15231501 ecorrp= -0.43716910 ecorr= -0.65477641
gnormi= 1.00942445 gnorms= 0.06679581 gnormp= 0.09946495 gnorm= 1.17568521
ecorri= -0.01249151 ecorrs= -0.15301043 ecorrp= -0.43591267 ecorr= -0.65412017
gnormi= 1.00327333 gnorms= 0.05738244 gnormp= 0.10585659 gnorm= 1.16651236
ecorri= -0.00642301 ecorrs= -0.12691541 ecorrp= -0.45293560 ecorr= -0.63622773
gnormi= 1.00428861 gnorms= 0.17677587 gnormp= 0.11840884 gnorm= 1.29947332
ecorri= -0.00625908 ecorrs= -0.20409590 ecorrp= -0.50448424 ecorr= -0.80468121
Reference coefficients greater than 0.0500000
=============================================
22222220022/0\0 -0.0179751 -0.2599909 0.9414516 0.0838596 0.0395133
222222200222000 0.9385050 -0.0052698 -0.0028232 0.0751627 0.2880239
22222220022/\00 0.0328945 0.9365938 0.2650491 -0.0537941 -0.0779455
222222/\0222000 -0.0865704 0.0763379 -0.0605313 0.9086507 0.0360044
222222/0\222000 -0.2332971 0.0762553 -0.0095764 -0.0594688 0.8419865
22222/2\0222000 0.0057638 -0.0196816 0.0283836 -0.3064123 0.0444974
22222/20\222000 0.0895438 -0.0366703 0.0245926 0.0192111 -0.2551445
222222000222002 -0.1455171 0.0148078 -0.0006009 -0.0224941 0.1748477
22222/\02222000 -0.0501194 0.0182958 -0.0041112 -0.0019081 0.1725912
222222002222000 -0.0471680 -0.0056195 -0.0021375 -0.0244925 -0.1632358
22222//\\222000 -0.0133361 0.0103485 -0.0095613 0.1472795 -0.0109552
22222/\/\222000 -0.0194709 0.0142185 -0.0097312 0.1249827 0.0434702
222220202222000 -0.0803521 0.0100898 -0.0030283 0.0081390 0.1018342
22222200022/0\2 0.0018416 0.0293873 -0.1003233 -0.0091482 -0.0051726
22222/\00222002 0.0998849 -0.0033836 -0.0022150 0.0113448 -0.0338762
222222/0\22/\00 0.0113161 0.0947568 0.0454035 0.0008029 0.0148892
22222200022/\02 -0.0022236 -0.0944145 -0.0241428 0.0064135 0.0106529
222220/\2222000 0.0034364 -0.0052987 0.0055241 -0.0891919 0.0181785
22222/\0022/0\2 -0.0025170 -0.0256742 0.0891833 0.0079185 0.0055438
222220/0\222002 0.0300390 -0.0084453 0.0026876 0.0042942 -0.0880280
22222/00\222002 -0.0199603 0.0084249 -0.0030077 -0.0050256 0.0873715
22222/\0022/\02 0.0031363 0.0848148 0.0222670 -0.0052505 -0.0111533
2222220/\222000 -0.0007332 -0.0065553 0.0010709 -0.0314990 -0.0811929
22222/0\0222002 -0.0043294 0.0056389 -0.0056513 0.0724753 -0.0004801
222222/0\22/0\0 -0.0027413 -0.0030312 0.0589272 0.0025620 -0.0040623
22222200222/0\0 -0.0000288 0.0155253 -0.0558788 -0.0052632 -0.0032050
22222200222/\00 -0.0022521 -0.0556737 -0.0160513 0.0031836 0.0096071
22222020222/\00 -0.0007944 -0.0532960 -0.0149860 0.0027800 0.0017349
22222020222/0\0 0.0003545 0.0148029 -0.0532180 -0.0046208 -0.0016459
222220200222002 -0.0231059 -0.0041547 0.0025632 -0.0008166 -0.0529431
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/20\0 -0.0033401 -0.0185147 0.0635698 0.0003880 -0.0133556
222222/0\2/2\00 0.0057761 0.0620389 0.0183066 -0.0052507 -0.0073072
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\000 12.3 0.0393041 0.0000027 -0.0017836 0.0272579 0.1512831
22222220022\000 15.3 0.0202903 0.0020509 -0.0016309 0.0145547 0.1064640
222222\00222000 6.2 0.0230923 -0.0008587 0.0003946 0.0171629 0.0930474
22222220022\000 17.3 -0.0203997 -0.0007872 0.0010358 -0.0115354 -0.0804676
22222220022\000 14.3 -0.0137061 -0.0017854 0.0006201 -0.0101722 -0.0774796
22222220022\000 8.3 -0.0144020 0.0017179 -0.0005268 -0.0121216 -0.0596913
22222220022\000 13.3 -0.0112789 -0.0010484 0.0006206 -0.0069161 -0.0590754
222\22200222000 23.1 0.0194773 -0.0011012 0.0002703 0.0096948 0.0539526
22222220022\000 11.3 0.0103379 0.0005891 -0.0013954 0.0091249 0.0518248
222222\00222000 11.2 -0.0243588 0.0020847 -0.0008763 -0.0095041 -0.0502520
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00227262 -0.00447729 0.17204136
Singles 0.05860938 -0.13415663 -0.29044496
Pairs 0.11214770 -0.02925260 -0.56282182
Total 1.17302970 -0.16788652 -0.68122542
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62429073
Nuclear energy 95.53596772
Kinetic energy 189.89668663
One electron energy -446.36202881
Two electron energy 160.52054495
Virial quotient -1.00215290
Correlation energy -0.68122542
!RSPT2 STATE 1.1 Energy -190.305516145356
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62554860
Dipole moment /Debye 0.00000000 0.00000000 -4.13146181
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00948582 -0.01240347 0.15532862
Singles 0.06679462 -0.15231500 -0.33139834
Pairs 0.10001567 -0.00287059 -0.47870669
Total 1.17629611 -0.16758907 -0.65477641
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38532199
Nuclear energy 95.53596772
Kinetic energy 189.40787089
One electron energy -441.39814104
Two electron energy 155.82207491
Virial quotient -1.00333792
Correlation energy -0.65477641
!RSPT2 STATE 2.1 Energy -190.040098407102
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.69306982
Dipole moment /Debye 0.00000000 0.00000000 1.76149238
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00942445 -0.01249151 0.15192609
Singles 0.06679581 -0.15301042 -0.33283929
Pairs 0.09946495 0.00083422 -0.47320698
Total 1.17568521 -0.16466772 -0.65412017
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34554789
Nuclear energy 95.53596772
Kinetic energy 189.39669852
One electron energy -441.29342888
Two electron energy 155.75779309
Virial quotient -1.00318363
Correlation energy -0.65412017
!RSPT2 STATE 3.1 Energy -189.999668066464
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.23794596
Dipole moment /Debye 0.00000000 0.00000000 0.60475868
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00327333 -0.00642301 0.14564379
Singles 0.05738244 -0.12691541 -0.27545858
Pairs 0.10585659 -0.01371610 -0.50641294
Total 1.16651236 -0.14705452 -0.63622773
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34014950
Nuclear energy 95.53596772
Kinetic energy 189.60984883
One electron energy -442.24394312
Two electron energy 156.73159819
Virial quotient -1.00193307
Correlation energy -0.63622773
!RSPT2 STATE 4.1 Energy -189.976377223075
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.44450367
Dipole moment /Debye 0.00000000 0.00000000 -1.12974163
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00428861 -0.00625908 0.79058974
Singles 0.17677587 -0.20409589 -0.45949390
Pairs 0.11840884 -0.50448424 -1.13577705
Total 1.29947332 -0.71483921 -0.80468121
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.23769535
Nuclear energy 95.53596772
Kinetic energy 190.26978716
One electron energy -445.67802782
Two electron energy 160.09968354
Virial quotient -0.99880480
Correlation energy -0.80468121
!RSPT2 STATE 5.1 Energy -190.042376566530
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.05441750
Dipole moment /Debye 0.00000000 0.00000000 -5.22146642
!RSPT overlap <2.1||1.1> 0.000849742473
!RSPT trans <2.1|DMZ|1.1> -0.008801486826 au = -0.022369682887 Debye
!RSPT overlap <3.1||1.1> 0.000866740556
!RSPT trans <3.1|DMZ|1.1> 0.561341917072 au = 1.426695389591 Debye
!RSPT overlap <3.1||2.1> 0.001191027972
!RSPT trans <3.1|DMZ|2.1> 3.120346697503 au = 7.930610759439 Debye
!RSPT overlap <4.1||1.1> 0.008225238346
!RSPT trans <4.1|DMZ|1.1> -0.595053316009 au = -1.512375606902 Debye
!RSPT overlap <4.1||2.1> -0.001412810999
!RSPT trans <4.1|DMZ|2.1> 0.133607856903 au = 0.339575056948 Debye
!RSPT overlap <4.1||3.1> 0.000690180329
!RSPT trans <4.1|DMZ|3.1> -0.149003538464 au = -0.378704413288 Debye
!RSPT overlap <5.1||1.1> 0.039549657362
!RSPT trans <5.1|DMZ|1.1> -1.381616510145 au = -3.511488889855 Debye
!RSPT overlap <5.1||2.1> -0.001697891008
!RSPT trans <5.1|DMZ|2.1> -0.178538697186 au = -0.453770381995 Debye
!RSPT overlap <5.1||3.1> -0.001078103948
!RSPT trans <5.1|DMZ|3.1> -0.023239040165 au = -0.059063879702 Debye
!RSPT overlap <5.1||4.1> 0.020588759094
!RSPT trans <5.1|DMZ|4.1> -0.240538810668 au = -0.611348630418 Debye
!RSPT expec <1.1|H|1.1> -190.210355110798
!RSPT trans <2.1|H|1.1> -0.160301267367
!RSPT trans <3.1|H|1.1> -0.165519205070
!RSPT trans <4.1|H|1.1> -1.568299099761
!RSPT trans <5.1|H|1.1> -7.530500172620
!RSPT expec <2.1|H|2.1> -189.937851957954
!RSPT trans <3.1|H|2.1> -0.225530200610
!RSPT trans <4.1|H|2.1> 0.268568625035
!RSPT trans <5.1|H|2.1> 0.321708010860
!RSPT expec <3.1|H|3.1> -189.897069059397
!RSPT trans <4.1|H|3.1> -0.131933272550
!RSPT trans <5.1|H|3.1> 0.202480913871
!RSPT expec <4.1|H|4.1> -189.886815574251
!RSPT trans <5.1|H|4.1> -3.915519182367
!RSPT expec <5.1|H|5.1> -189.811665885733
Correlation energy -0.68747093
!RSPT3 STATE 1.1 Energy -190.311761655695
Correlation energy -0.64993885
!RSPT3 STATE 2.1 Energy -190.035260842450
Correlation energy -0.64841528
!RSPT3 STATE 3.1 Energy -189.993963168782
Correlation energy -0.63769274
!RSPT3 STATE 4.1 Energy -189.977842235298
Correlation energy -0.74585939
!RSPT3 STATE 5.1 Energy -189.983554742667
Norm of relaxed reference (orig): 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
Norm of relaxed reference (rot): 0.85039305 0.85014525 0.85049458 0.85527771 0.77700744
Mixing coefficients for state 1.1: 0.92175358 -0.00338627 0.00227967 0.01348299 0.02376846
Mixing coefficients for state 2.1: 0.00271616 0.92189750 -0.01442948 -0.00559323 0.00183730
Mixing coefficients for state 3.1: -0.00511423 0.01373919 0.92027821 0.05698501 0.01097188
Mixing coefficients for state 4.1: -0.02508122 0.00601466 -0.05829558 0.92099446 0.05461952
Mixing coefficients for state 5.1: -0.05987517 -0.00081473 -0.00688285 -0.07731680 0.87601169
!RSPT2 (rotated) STATE 1.1 Energy -190.257399013911
!RSPT3 (rotated) STATE 1.1 Energy -190.313950695340
Reference energy (rotated): -189.62396824
!RSPT2 (rotated) STATE 2.1 Energy -189.987183190321
!RSPT3 (rotated) STATE 2.1 Energy -190.035259902966
Reference energy (rotated): -189.38531208
!RSPT2 (rotated) STATE 3.1 Energy -189.947099048202
!RSPT3 (rotated) STATE 3.1 Energy -189.994062897004
Reference energy (rotated): -189.34552942
!RSPT2 (rotated) STATE 4.1 Energy -189.928773244614
!RSPT3 (rotated) STATE 4.1 Energy -189.979448162689
Reference energy (rotated): -189.34002448
!RSPT2 (rotated) STATE 5.1 Energy -189.939801124553
!RSPT3 (rotated) STATE 5.1 Energy -189.972653994978
Reference energy (rotated): -189.24027400
!RSPT (ROTATED) expe <1.1|DMZ|1.1> -1.711128650307 au = -4.348970355048 Debye
!RSPT (ROTATED) tran <2.1|DMZ|1.1> -0.019308586079 au = -0.049074316206 Debye
!RSPT (ROTATED) expe <2.1|DMZ|2.1> 0.592791697258 au = 1.506627521917 Debye
!RSPT (ROTATED) tran <3.1|DMZ|1.1> 0.499291857443 au = 1.268990199040 Debye
!RSPT (ROTATED) tran <3.1|DMZ|2.1> 3.127771087157 au = 7.949480439697 Debye
!RSPT (ROTATED) expe <3.1|DMZ|3.1> 0.303135076690 au = 0.770442048213 Debye
!RSPT (ROTATED) tran <4.1|DMZ|1.1> -0.683523647021 au = -1.737230030796 Debye
!RSPT (ROTATED) tran <4.1|DMZ|2.1> -0.068238930920 au = -0.173434702048 Debye
!RSPT (ROTATED) tran <4.1|DMZ|3.1> -0.187226815392 au = -0.475851929464 Debye
!RSPT (ROTATED) expe <4.1|DMZ|4.1> -0.421104329814 au = -1.070270342569 Debye
!RSPT (ROTATED) tran <5.1|DMZ|1.1> -1.281032030264 au = -3.255845387479 Debye
!RSPT (ROTATED) tran <5.1|DMZ|2.1> -0.218631116460 au = -0.555668472973 Debye
!RSPT (ROTATED) tran <5.1|DMZ|3.1> -0.082298897053 au = -0.209169230771 Debye
!RSPT (ROTATED) tran <5.1|DMZ|4.1> -0.248266612742 au = -0.630989457613 Debye
!RSPT (ROTATED) expe <5.1|DMZ|5.1> -1.844916957958 au = -4.689004042007 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 2538.32 2529.98 1.57 6.64 0.02
REAL TIME * 2556.08 SEC
DISK USED * 2.98 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: 5 Roots: 1 2 3 4 5
Number of reference states: 5 Roots: 1 2 3 4 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62429073
2 -189.38532199
3 -189.34554789
4 -189.34014950
5 -189.23769535
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8432D-07
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4381D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1237D-06
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8914D-07
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-07
Number of N-2 electron functions: 1093
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 6149513
Total number of contracted configurations: 12408311
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 0.200000 0.200000 0.200000 0.200000 0.200000
FIMAX= 0.66D-01 FXMAX= 0.81D-08 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -11.44423736 -11.18960168 -11.15012048 -11.12799876 -11.08220062
Zeroth-order total energy: -119.55141170 -119.29677603 -119.25729483 -119.23517311 -119.18937497
First-order energy: -70.07287903 -70.08854596 -70.08825307 -70.10497639 -70.04832039
Diagonal Coupling coefficients finished. Storage:12909536 words, CPU-Time: 0.98 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1140597 words, CPU-time: 0.01 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 1.05122174 -0.01536652 -189.63965725 -0.01536652 -0.61618296 0.51D-01 0.11D+00 21.12
1 2 2 1.05755483 -0.01726645 -189.40258844 -0.01726645 -0.57918571 0.58D-01 0.98D-01 21.12
1 3 3 1.05767799 -0.01730340 -189.36285129 -0.01730340 -0.57879715 0.58D-01 0.98D-01 21.12
1 4 4 1.04690957 -0.01407287 -189.35422237 -0.01407287 -0.56902064 0.47D-01 0.10D+00 21.12
1 5 5 1.08496660 -0.02548998 -189.26318533 -0.02548998 -0.66489339 0.85D-01 0.11D+00 21.12
2 1 1 1.16293231 -0.66701822 -190.29130895 -0.65165169 0.00083295 0.51D-04 0.83D-04 110.18
2 2 2 1.16125380 -0.63648202 -190.02180401 -0.61921557 0.00088062 0.85D-04 0.78D-04 110.18
2 3 3 1.16097988 -0.63611915 -189.98166705 -0.61881575 0.00089360 0.86D-04 0.78D-04 110.18
2 4 4 1.15285757 -0.61993120 -189.96008069 -0.60585833 0.00014656 0.48D-04 0.72D-04 110.18
2 5 5 1.20167789 -0.72814047 -189.96583583 -0.70265050 0.00082413 0.12D-03 0.12D-03 110.18
3 1 1 1.16242613 -0.66722273 -190.29151346 -0.00020452 -0.00027692 0.63D-06 0.13D-06 198.99
3 2 2 1.16127155 -0.63689034 -190.02221233 -0.00040831 -0.00031599 0.91D-06 0.14D-06 198.99
3 3 3 1.16102189 -0.63653798 -189.98208587 -0.00041883 -0.00031944 0.87D-06 0.13D-06 198.99
3 4 4 1.15274332 -0.62021623 -189.96036572 -0.00028503 -0.00023751 0.62D-06 0.14D-06 198.99
3 5 5 1.20109139 -0.72847358 -189.96616893 -0.00033310 -0.00041736 0.15D-05 0.20D-06 198.99
4 1 1 1.16245659 -0.66723356 -190.29152429 -0.00001082 0.00000094 0.21D-08 0.29D-08 287.92
4 2 2 1.16129005 -0.63689793 -190.02221992 -0.00000759 0.00000328 0.45D-08 0.45D-08 287.92
4 3 3 1.16103881 -0.63654504 -189.98209294 -0.00000706 0.00000364 0.43D-08 0.38D-08 287.92
4 4 4 1.15277313 -0.62022679 -189.96037628 -0.00001056 -0.00000065 0.24D-08 0.38D-08 287.92
4 5 5 1.20112690 -0.72848706 -189.96618242 -0.00001349 0.00000024 0.62D-08 0.72D-08 287.92
5 1 1 1.16245648 -0.66723354 -190.29152427 0.00000002 -0.00000134 0.41D-10 0.13D-10 376.56
5 2 2 1.16129175 -0.63689846 -190.02222045 -0.00000053 -0.00000172 0.13D-09 0.23D-10 376.56
5 3 3 1.16104030 -0.63654551 -189.98209340 -0.00000046 -0.00000168 0.10D-09 0.19D-10 376.56
5 4 4 1.15277425 -0.62022714 -189.96037663 -0.00000035 -0.00000123 0.79D-10 0.16D-10 376.56
5 5 5 1.20112786 -0.72848738 -189.96618273 -0.00000032 -0.00000240 0.19D-09 0.33D-10 376.56
6 1 1 1.16245662 -0.66723358 -190.29152431 -0.00000004 -0.00000001 0.37D-12 0.26D-12 465.21
6 2 2 1.16129188 -0.63689849 -190.02222049 -0.00000003 0.00000001 0.13D-11 0.12D-11 465.21
6 3 3 1.16104040 -0.63654553 -189.98209343 -0.00000003 0.00000001 0.10D-11 0.87D-12 465.21
6 4 4 1.15277444 -0.62022719 -189.96037669 -0.00000005 -0.00000002 0.53D-12 0.90D-12 465.21
6 5 5 1.20112805 -0.72848743 -189.96618278 -0.00000005 -0.00000002 0.48D-12 0.21D-11 465.21
Energies without level shift correction:
6 1 1 1.16245662 -0.61849659 -190.24278732
6 2 2 1.16129188 -0.58851093 -189.97383292
6 3 3 1.16104040 -0.58823341 -189.93378131
6 4 4 1.15277444 -0.57439486 -189.91454436
6 5 5 1.20112805 -0.66814901 -189.90584436
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00429674 0.00205296
Space S -0.12715196 0.05054611
Space P -0.48704789 0.10985755
Energy contributions for state 2.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01067048 0.00649063
Space S -0.14351332 0.05691791
Space P -0.43432714 0.09788335
Energy contributions for state 3.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01076864 0.00654204
Space S -0.14428954 0.05703090
Space P -0.43317523 0.09746746
Energy contributions for state 4.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00606972 0.00285099
Space S -0.11903142 0.04696147
Space P -0.44929372 0.10296198
Energy contributions for state 5.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00553832 0.00288468
Space S -0.16466009 0.08437833
Space P -0.49795060 0.11386505
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 3.9% 1.9%
P 0.1% 87.3% 2.0%
Initialization: 0.4%
Other: 0.8%
Total CPU: 465.2 seconds
=====================================
gnormi= 1.00205296 gnorms= 0.05054611 gnormp= 0.10985755 gnorm= 1.16245662
ecorri= -0.00429674 ecorrs= -0.12715196 ecorrp= -0.48704789 ecorr= -0.66723358
gnormi= 1.00649063 gnorms= 0.05691791 gnormp= 0.09788335 gnorm= 1.16129188
ecorri= -0.01067048 ecorrs= -0.14351332 ecorrp= -0.43432714 ecorr= -0.63689849
gnormi= 1.00654204 gnorms= 0.05703090 gnormp= 0.09746746 gnorm= 1.16104040
ecorri= -0.01076864 ecorrs= -0.14428954 ecorrp= -0.43317523 ecorr= -0.63654553
gnormi= 1.00285099 gnorms= 0.04696147 gnormp= 0.10296198 gnorm= 1.15277444
ecorri= -0.00606972 ecorrs= -0.11903142 ecorrp= -0.44929372 ecorr= -0.62022719
gnormi= 1.00288468 gnorms= 0.08437833 gnormp= 0.11386505 gnorm= 1.20112805
ecorri= -0.00553832 ecorrs= -0.16466009 ecorrp= -0.49795060 ecorr= -0.72848743
Reference coefficients greater than 0.0500000
=============================================
22222220022/0\0 -0.0179751 -0.2599909 0.9414516 0.0838596 0.0395133
222222200222000 0.9385050 -0.0052698 -0.0028232 0.0751627 0.2880239
22222220022/\00 0.0328945 0.9365938 0.2650491 -0.0537941 -0.0779455
222222/\0222000 -0.0865704 0.0763379 -0.0605313 0.9086507 0.0360044
222222/0\222000 -0.2332971 0.0762553 -0.0095764 -0.0594688 0.8419865
22222/2\0222000 0.0057638 -0.0196816 0.0283836 -0.3064123 0.0444974
22222/20\222000 0.0895438 -0.0366703 0.0245926 0.0192111 -0.2551445
222222000222002 -0.1455171 0.0148078 -0.0006009 -0.0224941 0.1748477
22222/\02222000 -0.0501194 0.0182958 -0.0041112 -0.0019081 0.1725912
222222002222000 -0.0471680 -0.0056195 -0.0021375 -0.0244925 -0.1632358
22222//\\222000 -0.0133361 0.0103485 -0.0095613 0.1472795 -0.0109552
22222/\/\222000 -0.0194709 0.0142185 -0.0097312 0.1249827 0.0434702
222220202222000 -0.0803521 0.0100898 -0.0030283 0.0081390 0.1018342
22222200022/0\2 0.0018416 0.0293873 -0.1003233 -0.0091482 -0.0051726
22222/\00222002 0.0998849 -0.0033836 -0.0022150 0.0113448 -0.0338762
222222/0\22/\00 0.0113161 0.0947568 0.0454035 0.0008029 0.0148892
22222200022/\02 -0.0022236 -0.0944145 -0.0241428 0.0064135 0.0106529
222220/\2222000 0.0034364 -0.0052987 0.0055241 -0.0891919 0.0181785
22222/\0022/0\2 -0.0025170 -0.0256742 0.0891833 0.0079185 0.0055438
222220/0\222002 0.0300390 -0.0084453 0.0026876 0.0042942 -0.0880280
22222/00\222002 -0.0199603 0.0084249 -0.0030077 -0.0050256 0.0873715
22222/\0022/\02 0.0031363 0.0848148 0.0222670 -0.0052505 -0.0111533
2222220/\222000 -0.0007332 -0.0065553 0.0010709 -0.0314990 -0.0811929
22222/0\0222002 -0.0043294 0.0056389 -0.0056513 0.0724753 -0.0004801
222222/0\22/0\0 -0.0027413 -0.0030312 0.0589272 0.0025620 -0.0040623
22222200222/0\0 -0.0000288 0.0155253 -0.0558788 -0.0052632 -0.0032050
22222200222/\00 -0.0022521 -0.0556737 -0.0160513 0.0031836 0.0096071
22222020222/\00 -0.0007944 -0.0532960 -0.0149860 0.0027800 0.0017349
22222020222/0\0 0.0003545 0.0148029 -0.0532180 -0.0046208 -0.0016459
222220200222002 -0.0231059 -0.0041547 0.0025632 -0.0008166 -0.0529431
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\000 12.3 0.0288251 0.0001262 -0.0011534 0.0127231 0.0671222
22222220022\000 15.3 0.0152903 0.0011674 -0.0008324 0.0076738 0.0538352
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00205296 -0.00429674 0.15870874
Singles 0.05054611 -0.12715196 -0.27434285
Pairs 0.10985755 -0.02426090 -0.55159947
Total 1.16245662 -0.15570960 -0.66723358
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62429073
Nuclear energy 95.53596772
Kinetic energy 189.98424156
One electron energy -446.52881273
Two electron energy 160.70132070
Virial quotient -1.00161741
Correlation energy -0.66723358
!RSPT2 STATE 1.1 Energy -190.291524310064
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.65365462
Dipole moment /Debye 0.00000000 0.00000000 -4.20289552
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00649063 -0.01067048 0.14684879
Singles 0.05691791 -0.14351331 -0.31062605
Pairs 0.09788335 -0.00284931 -0.47312124
Total 1.16129188 -0.15703309 -0.63689849
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38532199
Nuclear energy 95.53596772
Kinetic energy 189.34317268
One electron energy -441.30526788
Two electron energy 155.74707967
Virial quotient -1.00358633
Correlation energy -0.63689849
!RSPT2 STATE 2.1 Energy -190.022220487350
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.74035134
Dipole moment /Debye 0.00000000 0.00000000 1.88166215
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00654204 -0.01076864 0.14360577
Singles 0.05703090 -0.14428954 -0.31228033
Pairs 0.09746746 0.00081442 -0.46787097
Total 1.16104040 -0.15424375 -0.63654553
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34554789
Nuclear energy 95.53596772
Kinetic energy 189.33059424
One electron energy -441.20460273
Two electron energy 155.68654159
Virial quotient -1.00344107
Correlation energy -0.63654553
!RSPT2 STATE 3.1 Energy -189.982093427105
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.26184437
Dipole moment /Debye 0.00000000 0.00000000 0.66549842
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00285099 -0.00606972 0.13546849
Singles 0.04696147 -0.11903141 -0.25705842
Pairs 0.10296198 -0.01249622 -0.49863725
Total 1.15277444 -0.13759735 -0.62022719
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34014950
Nuclear energy 95.53596772
Kinetic energy 189.56212528
One electron energy -442.18564641
Two electron energy 156.68930200
Virial quotient -1.00210090
Correlation energy -0.62022719
!RSPT2 STATE 4.1 Energy -189.960376687881
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.45613469
Dipole moment /Debye 0.00000000 0.00000000 -1.15930281
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00288468 -0.00553832 0.71641046
Singles 0.08437833 -0.16466008 -0.35906003
Pairs 0.11386505 -0.49795058 -1.08583786
Total 1.20112805 -0.66814898 -0.72848743
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.23769535
Nuclear energy 95.53596772
Kinetic energy 190.40166371
One electron energy -445.97254368
Two electron energy 160.47039319
Virial quotient -0.99771283
Correlation energy -0.72848743
!RSPT2 STATE 5.1 Energy -189.966182780763
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.14594758
Dipole moment /Debye 0.00000000 0.00000000 -5.45409744
!RSPT overlap <2.1||1.1> 0.000789380424
!RSPT trans <2.1|DMZ|1.1> -0.008737966389 au = -0.022208240616 Debye
!RSPT overlap <3.1||1.1> 0.000662628565
!RSPT trans <3.1|DMZ|1.1> 0.556832837957 au = 1.415235204294 Debye
!RSPT overlap <3.1||2.1> 0.000858993083
!RSPT trans <3.1|DMZ|2.1> 3.144098777062 au = 7.990978569805 Debye
!RSPT overlap <4.1||1.1> 0.004387014332
!RSPT trans <4.1|DMZ|1.1> -0.604753181413 au = -1.537028590815 Debye
!RSPT overlap <4.1||2.1> -0.001041581011
!RSPT trans <4.1|DMZ|2.1> 0.130716770662 au = 0.332227129980 Debye
!RSPT overlap <4.1||3.1> 0.000576499767
!RSPT trans <4.1|DMZ|3.1> -0.157828347397 au = -0.401133371177 Debye
!RSPT overlap <5.1||1.1> 0.022003294504
!RSPT trans <5.1|DMZ|1.1> -1.544457941700 au = -3.925363415466 Debye
!RSPT overlap <5.1||2.1> -0.001481197528
!RSPT trans <5.1|DMZ|2.1> -0.164878859562 au = -0.419052811885 Debye
!RSPT overlap <5.1||3.1> -0.000241329874
!RSPT trans <5.1|DMZ|3.1> -0.087930710443 au = -0.223482935049 Debye
!RSPT overlap <5.1||4.1> 0.008514593190
!RSPT trans <5.1|DMZ|4.1> -0.285265198994 au = -0.725024324459 Debye
!RSPT expec <1.1|H|1.1> -190.213443262621
!RSPT trans <2.1|H|1.1> -0.148841707436
!RSPT trans <3.1|H|1.1> -0.126796572280
!RSPT trans <4.1|H|1.1> -0.840170567871
!RSPT trans <5.1|H|1.1> -4.202828570867
!RSPT expec <2.1|H|2.1> -189.943840621538
!RSPT trans <3.1|H|2.1> -0.162417706794
!RSPT trans <4.1|H|2.1> 0.198302262788
!RSPT trans <5.1|H|2.1> 0.280598982451
!RSPT expec <3.1|H|3.1> -189.903309232679
!RSPT trans <4.1|H|3.1> -0.110222955516
!RSPT trans <5.1|H|3.1> 0.044998814808
!RSPT expec <4.1|H|4.1> -189.892241465803
!RSPT trans <5.1|H|4.1> -1.629356080250
!RSPT expec <5.1|H|5.1> -189.850371756906
Correlation energy -0.68486426
!RSPT3 STATE 1.1 Energy -190.309154989877
Correlation energy -0.64860315
!RSPT3 STATE 2.1 Energy -190.033925143707
Correlation energy -0.64758345
!RSPT3 STATE 3.1 Energy -189.993131342552
Correlation energy -0.63643751
!RSPT3 STATE 4.1 Energy -189.976587010013
Correlation energy -0.73590281
!RSPT3 STATE 5.1 Energy -189.973598166044
Norm of relaxed reference (orig): 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
Norm of relaxed reference (rot): 0.85812713 0.86112907 0.86122791 0.86271381 0.84046063
Mixing coefficients for state 1.1: 0.92503195 -0.00314284 0.00234584 0.01839585 0.04570809
Mixing coefficients for state 2.1: 0.00243038 0.92777845 -0.01632380 -0.00806124 0.00434249
Mixing coefficients for state 3.1: -0.00579088 0.01609732 0.92526939 0.06729647 0.01682221
Mixing coefficients for state 4.1: -0.03794686 0.00687649 -0.07001718 0.89883832 0.22003143
Mixing coefficients for state 5.1: -0.05929992 -0.00498304 0.00002759 -0.23390015 0.88442639
!RSPT2 (rotated) STATE 1.1 Energy -190.247352677047
!RSPT3 (rotated) STATE 1.1 Energy -190.312223652821
Reference energy (rotated): -189.62323292
!RSPT2 (rotated) STATE 2.1 Energy -189.973795081349
!RSPT3 (rotated) STATE 2.1 Energy -190.033933649017
Reference energy (rotated): -189.38530468
!RSPT2 (rotated) STATE 3.1 Energy -189.933920022146
!RSPT3 (rotated) STATE 3.1 Energy -189.993227569920
Reference energy (rotated): -189.34550689
!RSPT2 (rotated) STATE 4.1 Energy -189.921884349277
!RSPT3 (rotated) STATE 4.1 Energy -189.984047874773
Reference energy (rotated): -189.33490738
!RSPT2 (rotated) STATE 5.1 Energy -189.891912070872
!RSPT3 (rotated) STATE 5.1 Energy -189.959142324705
Reference energy (rotated): -189.24598642
!RSPT (ROTATED) expe <1.1|DMZ|1.1> -1.826338943504 au = -4.641786532030 Debye
!RSPT (ROTATED) tran <2.1|DMZ|1.1> -0.025401450526 au = -0.064559818627 Debye
!RSPT (ROTATED) expe <2.1|DMZ|2.1> 0.625516533936 au = 1.589800312321 Debye
!RSPT (ROTATED) tran <3.1|DMZ|1.1> 0.471115674631 au = 1.197378176328 Debye
!RSPT (ROTATED) tran <3.1|DMZ|2.1> 3.150328285298 au = 8.006811363347 Debye
!RSPT (ROTATED) expe <3.1|DMZ|3.1> 0.333533970678 au = 0.847703269197 Debye
!RSPT (ROTATED) tran <4.1|DMZ|1.1> -0.973592592499 au = -2.474463461243 Debye
!RSPT (ROTATED) tran <4.1|DMZ|2.1> -0.143358235169 au = -0.364356423341 Debye
!RSPT (ROTATED) tran <4.1|DMZ|3.1> -0.236290961105 au = -0.600552380926 Debye
!RSPT (ROTATED) expe <4.1|DMZ|4.1> -0.577995029308 au = -1.469020606590 Debye
!RSPT (ROTATED) tran <5.1|DMZ|1.1> -1.333734013084 au = -3.389791692974 Debye
!RSPT (ROTATED) tran <5.1|DMZ|2.1> -0.205462394745 au = -0.522199113236 Debye
!RSPT (ROTATED) tran <5.1|DMZ|3.1> -0.137589229287 au = -0.349694033371 Debye
!RSPT (ROTATED) tran <5.1|DMZ|4.1> -0.523307712143 au = -1.330028415028 Debye
!RSPT (ROTATED) expe <5.1|DMZ|5.1> -1.738753149438 au = -4.419180229549 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 4889.08 2350.76 2529.98 1.57 6.64 0.02
REAL TIME * 4921.17 SEC
DISK USED * 2.98 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.959142324705
RS3 RS3 MULTI
-189.95914232 -189.97265399 -189.23769535
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink