Working directory : /state/partition1/1196260/molpro.55AqXujhoz/ Global scratch directory : /state/partition1/1196260/molpro.55AqXujhoz/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196260/molpro.55AqXujhoz/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1A2,2A2 calculation memory,2000,m file,2,pyrid_sa3cas8_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,10,3,8,3 closed,9,0,7,0 wf,42,1,0 wf,42,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3 wf,42,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0 state,1,2} Commands initialized (810), CPU time= 0.01 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 * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1A2,2A2 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 21:28:20 ********************************************************************************************************************************** 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 pyrid_sa3cas8_avtz_a2.wfu assigned. Implementation=df Size= 20.40 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 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 = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.70965947 -0.67474105 -0.59559357 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:3) = -262.81533181 -262.63498034 -262.58531737 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 11.71302466 11.71302466 11.71302466 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.12561453 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 SEC DISK USED * 31.89 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.01 SEC, REAL TIME: 14.59 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.29 SEC, REAL TIME: 8.31 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 49.57 49.44 0.01 REAL TIME * 57.94 SEC DISK USED * 9.71 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: 16 ( 9 0 7 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 320 (788 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 280 (780 determinants, 3136 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 4750 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 10 42 0 -262.67854317 -262.67854317 -0.00000000 0.00003295 0.00000000 0.00000002 0.16E-06 6.70 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.68E-08) Final energy: -262.67854317 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 3 1 s 1.00007 3.1 2.00000 0.00000 1 1 s 1.00042 4.1 2.00000 0.00000 3 2 s 0.34669 5 2 s 0.80580 5.1 2.00000 0.00000 1 2 s 0.78149 3 2 s 0.34669 5 2 s -0.28994 6.1 2.00000 0.00000 1 2 s -0.35694 3 2 s 0.58144 5 1 pz -0.25376 5 1 py 0.45882 7 1 s 0.35049 7.1 2.00000 0.00000 1 1 pz 0.43349 1 1 py -0.32375 3 1 py -0.46568 7 1 s -0.47046 9 1 s -0.50497 8.1 2.00000 0.00000 1 1 pz -0.44974 1 1 py -0.38212 3 1 pz 0.56355 5 1 pz -0.26002 5 1 py 0.45890 9.1 2.00000 0.00000 1 1 py 0.72093 3 1 py -0.42842 7 1 s -0.51308 7 3 s 0.29041 9 1 s 0.47188 10.1 1.00000 0.00000 5 2 s 0.25850 5 1 pz 0.63905 5 1 py 0.58182 1.2 1.00000 0.00000 1 1 px 0.49215 3 1 px 0.44434 5 1 px 0.46226 2.2 1.00000 0.00000 1 1 px 0.55174 5 1 px -0.67674 3.2 1.00000 0.00000 1 1 px -0.45025 3 1 px 0.84489 5 1 px -0.37713 1.3 2.00000 0.00000 5 1 s 0.99895 2.3 2.00000 0.00000 3 1 s 1.00064 3.3 2.00000 0.00000 1 1 s 1.00013 4.3 2.00000 0.00000 3 2 s 0.66586 5 2 s 0.58384 7 3 s -0.41490 9 3 s 0.32436 5.3 2.00000 0.00000 1 2 s -0.59402 1 1 py -0.28706 3 2 s -0.25595 3 1 pz 0.46950 5 2 s 0.40685 9 1 s -0.34264 6.3 2.00000 0.00000 1 2 s -0.34282 3 2 s 0.30190 3 4 s 0.32326 3 1 py 0.51372 5 2 s -0.28320 7 1 s 0.68802 9 1 s -0.44370 7.3 2.00000 0.00000 1 4 s -0.30749 1 5 s -0.25533 1 1 pz 0.61278 3 1 py -0.43790 3 1 pz -0.33805 7 1 s -0.35324 9 1 s -0.62187 9 3 s 0.36977 8.3 1.00000 0.00000 1 5 s 0.36410 3 5 s -0.35930 3 1 pz -0.35808 5 2 s 0.48489 5 5 s 0.50693 5 1 pz 0.80233 9 3 s -0.34369 1.4 1.00000 0.00000 1 1 px 0.28226 3 1 px 0.67269 5 1 px 0.49707 2.4 1.00000 0.00000 1 1 px -0.57554 3 1 px -0.26033 5 1 px 0.82962 3.4 1.00000 0.00000 1 1 px 0.91487 1 3 px 0.25085 3 1 px -0.73588 5 1 px 0.56292 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.91544626 2 200 2 220 -0.15838535 2 222 2 000 -0.14086739 2 2ab 2 200 -0.09830497 2 2ba 2 200 0.09830497 2 220 2 ba0 0.09689950 2 220 2 ab0 -0.09689950 2 2ba 2 ab0 0.09311912 2 2ab 2 ba0 0.09311912 2 2ba 2 ba0 -0.06930256 2 2ab 2 ab0 -0.06930256 2 ba0 2 2ab 0.06330517 2 ab0 2 2ba 0.06330517 2 b2a 2 a0b -0.05921578 2 a2b 2 b0a -0.05921578 Energy: -262.81533183 CI Coefficients of symmetry 4 ============================= 2 22b a 200 -0.59662630 0.19914974 2 22a b 200 0.59662630 -0.19914974 a 220 2 2b0 -0.19385318 -0.55334667 b 220 2 2a0 0.19385318 0.55334667 2 2b0 a 220 0.07524557 0.27824622 2 2a0 b 220 -0.07524557 -0.27824622 2 22b a ba0 0.13365864 0.00606176 2 22a b ab0 0.13365864 0.00606176 2 22b b aa0 -0.10119711 0.01275222 2 22a a bb0 -0.10119711 0.01275222 2 22b a 020 0.07669452 -0.02978944 2 22a b 020 -0.07669452 0.02978944 a 2bb 2 2a0 -0.07304240 0.00080116 b 2aa 2 2b0 -0.07304240 0.00080116 a 222 2 0b0 0.02289840 0.07001662 b 222 2 0a0 -0.02289840 -0.07001662 a 2ab 2 2b0 0.06589325 -0.06068707 b 2ba 2 2a0 0.06589325 -0.06068707 a 220 2 b20 0.03323569 -0.06290507 b 220 2 a20 -0.03323569 0.06290507 a 220 2 bab 0.00391652 -0.06129259 b 220 2 aba 0.00391652 -0.06129259 a 2ba 2 2b0 0.00714915 0.05988590 b 2ab 2 2a0 0.00714915 0.05988590 2 20b a 220 0.05953835 -0.02225997 2 20a b 220 -0.05953835 0.02225997 2 22a a b0b -0.05939701 0.02048624 2 22b b a0a -0.05939701 0.02048624 2 2a0 b 2ba -0.05848383 0.01652598 2 2b0 a 2ab -0.05848383 0.01652598 2 b22 a 200 -0.05769860 0.03065091 2 a22 b 200 0.05769860 -0.03065091 2 b20 a 220 0.03799322 -0.05625526 2 a20 b 220 -0.03799322 0.05625526 b 222 2 a00 -0.02774405 -0.05534227 a 222 2 b00 0.02774405 0.05534227 a b2b 2 2a0 0.01889069 -0.05341770 b a2a 2 2b0 0.01889069 -0.05341770 a 220 2 20b -0.03120005 0.05326101 b 220 2 20a 0.03120005 -0.05326101 a 2ba 2 20b -0.01703413 -0.05249618 b 2ab 2 20a -0.01703413 -0.05249618 2 b20 a 2ab -0.05046337 -0.02519362 2 a20 b 2ba -0.05046337 -0.02519362 Energy: -262.63498033 -262.58531737 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.815331830216 Nuclear energy 208.27029309 Kinetic energy 262.57804004 One electron energy -767.62009691 Two electron energy 296.53447199 Virial ratio 2.00090370 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70965954 Dipole moment /Debye 0.00000000 0.00000000 -4.34523649 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.634980326635 Nuclear energy 208.27029309 Kinetic energy 262.45253372 One electron energy -767.49721287 Two electron energy 296.59193946 Virial ratio 2.00069516 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.67474116 Dipole moment /Debye 0.00000000 0.00000000 -1.71490863 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -262.585317365900 Nuclear energy 208.27029309 Kinetic energy 262.77318366 One electron energy -767.49338537 Two electron energy 296.63777492 Virial ratio 1.99928506 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.59559379 Dipole moment /Debye 0.00000000 0.00000000 -1.51374926 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -1.709659537783 au = -4.345236488039 Debye !MCSCF expec <1.4|DMZ|1.4> -0.674741156183 au = -1.714908627732 Debye !MCSCF expec <2.4|DMZ|2.4> -0.595593788154 au = -1.513749260095 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62660 5 1 s 0.99935 2.1 2.00000 -11.26451 3 1 s 1.00007 3.1 2.00000 -11.24269 1 1 s 1.00042 4.1 2.00000 -1.35169 3 2 s 0.34669 5 2 s 0.80580 5.1 2.00000 -1.09692 1 2 s 0.78149 3 2 s 0.34669 5 2 s -0.28994 6.1 2.00000 -0.88397 1 2 s -0.35694 3 2 s 0.58144 5 1 pz -0.25376 5 1 py 0.45882 7 1 s 0.35049 7.1 2.00000 -0.70749 1 1 pz 0.43349 1 1 py -0.32375 3 1 py -0.46568 7 1 s -0.47046 9 1 s -0.50497 8.1 2.00000 -0.69002 1 1 pz -0.44974 1 1 py -0.38212 3 1 pz 0.56355 5 1 pz -0.26002 5 1 py 0.45890 9.1 2.00000 -0.55469 1 1 py 0.72093 3 1 py -0.42842 7 1 s -0.51308 7 3 s 0.29041 9 1 s 0.47188 10.1 1.71867 -0.45957 5 2 s 0.25850 5 1 pz 0.63905 5 1 py 0.58182 1.2 1.93664 -0.58123 1 1 px 0.26786 3 1 px 0.40266 5 1 px 0.67013 2.2 1.86056 -0.39264 1 1 px 0.69067 5 1 px -0.47070 3.2 0.41190 0.07387 1 1 px -0.44786 3 1 px 0.84565 5 1 px -0.37850 1.3 2.00000 -15.62584 5 1 s 0.99895 2.3 2.00000 -11.26452 3 1 s 1.00064 3.3 2.00000 -11.24138 1 1 s 1.00013 4.3 2.00000 -1.11453 3 2 s 0.66586 5 2 s 0.58384 7 3 s -0.41490 9 3 s 0.32436 5.3 2.00000 -0.88693 1 2 s -0.59402 1 1 py -0.28706 3 2 s -0.25595 3 1 pz 0.46950 5 2 s 0.40685 9 1 s -0.34264 6.3 2.00000 -0.65345 1 2 s -0.34282 3 2 s 0.30190 3 4 s 0.32326 3 1 py 0.51372 5 2 s -0.28320 7 1 s 0.68802 9 1 s -0.44370 7.3 2.00000 -0.57973 1 4 s -0.30749 1 5 s -0.25533 1 1 pz 0.61278 3 1 py -0.43790 3 1 pz -0.33805 7 1 s -0.35324 9 1 s -0.62187 9 3 s 0.36977 8.3 1.61179 -0.35169 1 5 s 0.36410 3 5 s -0.35930 3 1 pz -0.35808 5 2 s 0.48489 5 5 s 0.50693 5 1 pz 0.80233 9 3 s -0.34369 1.4 1.88509 -0.38358 1 1 px 0.27031 3 1 px 0.66850 5 1 px 0.51198 2.4 0.50627 0.02141 1 1 px -0.65003 5 1 px 0.77390 3.4 0.06908 0.34774 1 1 px 0.86736 3 1 px -0.75408 5 1 px 0.62545 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.91202969 2 222 2 000 -0.14086738 2 200 2 220 -0.13606392 2 220 2 ab0 -0.11294971 2 220 2 ba0 0.11294971 2 2ba 2 200 0.08475220 2 2ab 2 200 -0.08475220 2 2ba 2 ab0 0.08114652 2 2ab 2 ba0 0.08114652 2 020 2 220 -0.06747614 2 2ba 2 ba0 -0.06501751 2 2ab 2 ab0 -0.06501751 2 b2a 2 200 -0.05467729 2 a2b 2 200 0.05467729 2 b2a 2 a0b -0.05396686 2 a2b 2 b0a -0.05396686 2 ba0 2 220 0.05014026 2 ab0 2 220 -0.05014026 Energy: -262.81533183 CI Coefficients of symmetry 4 ============================= 2 22b a 200 -0.59954823 0.19853267 2 22a b 200 0.59954823 -0.19853267 a 220 2 2b0 -0.19154455 -0.55423786 b 220 2 2a0 0.19154455 0.55423786 2 2b0 a 220 0.09093540 0.23602567 2 2a0 b 220 -0.09093540 -0.23602567 2 b20 a 220 0.01299103 -0.14385340 2 a20 b 220 -0.01299103 0.14385340 2 22b a ba0 0.11832373 0.01057627 2 22a b ab0 0.11832373 0.01057627 2 22b b aa0 -0.09630291 0.01114573 2 22a a bb0 -0.09630291 0.01114573 a 2ba 2 2b0 0.01087205 0.07527267 b 2ab 2 2a0 0.01087205 0.07527267 2 22b a 020 0.07425522 -0.02769420 2 22a b 020 -0.07425522 0.02769420 a 222 2 0b0 0.02200482 0.06848661 b 222 2 0a0 -0.02200482 -0.06848661 2 22a a b0b -0.06720489 0.02148805 2 22b b a0a -0.06720489 0.02148805 2 20b a 220 0.06671046 -0.03226473 2 20a b 220 -0.06671046 0.03226473 a 220 2 b20 0.02884989 -0.06608538 b 220 2 a20 -0.02884989 0.06608538 a 220 2 bab 0.00547360 -0.06561033 b 220 2 aba 0.00547360 -0.06561033 2 2b0 a 2ab -0.06546330 0.02692642 2 2a0 b 2ba -0.06546330 0.02692642 a 2bb 2 2a0 -0.06115019 -0.02076937 b 2aa 2 2b0 -0.06115019 -0.02076937 2 b22 a 200 -0.06015392 0.04384777 2 a22 b 200 0.06015392 -0.04384777 2 2b0 a 2ba 0.02214235 -0.05749620 2 2a0 b 2ab 0.02214235 -0.05749620 b 222 2 a00 -0.02816651 -0.05664879 a 222 2 b00 0.02816651 0.05664879 a 2ba 2 20b -0.01971936 -0.05555069 b 2ab 2 20a -0.01971936 -0.05555069 a 2ab 2 2b0 0.05027815 -0.05450330 b 2ba 2 2a0 0.05027815 -0.05450330 a b2b 2 2a0 0.04181540 -0.05017687 b a2a 2 2b0 0.04181540 -0.05017687 Energy: -262.63498033 -262.58531737 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 61.53 11.96 49.44 0.01 REAL TIME * 70.96 SEC DISK USED * 9.71 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.65 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81533183 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -21.52141258 Zeroth-order total energy: -134.75818453 First-order energy: -128.05714730 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06790529 -0.02037159 -262.83570342 -0.02037159 -0.87737096 0.68D-01 0.17D+00 9.45 2 1 1 1.23904585 -0.94943790 -263.76476973 -0.92906631 0.00101988 0.26D-03 0.14D-03 30.16 3 1 1 1.23843942 -0.95011457 -263.76544640 -0.00067667 -0.00062456 0.32D-05 0.51D-06 51.36 4 1 1 1.23856440 -0.95015857 -263.76549040 -0.00004400 0.00001302 0.60D-07 0.86D-08 72.95 5 1 1 1.23856280 -0.95015818 -263.76549001 0.00000039 -0.00000528 0.14D-08 0.13D-09 94.83 6 1 1 1.23856350 -0.95015839 -263.76549022 -0.00000021 0.00000026 0.41D-10 0.34D-11 117.00 Energies without level shift correction: 6 1 1 1.23856350 -0.87858934 -263.69392117 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00420708 0.00191311 Space S -0.16546372 0.06684505 Space P -0.70891855 0.16980534 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.3% 4.8% P 0.1% 79.6% 0.8% Initialization: 6.0% Other: 1.0% Total CPU: 117.0 seconds ===================================== gnormi= 1.00191311 gnorms= 0.06684505 gnormp= 0.16980534 gnorm= 1.23856350 ecorri= -0.00420708 ecorrs= -0.16546372 ecorrp= -0.70891855 ecorr= -0.95015839 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9120297 222222222022222/\0 -0.1597347 22222222/\22222/\0 -0.1461640 222222222222222000 -0.1408677 222222220022222220 -0.1360642 22222222/\22222200 -0.1198577 2222222/\0222222/\ -0.0799032 2222222/2\22222200 0.0773251 2222222/2/22222\0\ 0.0723867 2222222/\022222220 -0.0709089 222222202022222220 -0.0674762 2222222/2\22222/\0 0.0673904 2222222/2\22222/0\ 0.0661411 2222222200222222/\ 0.0642342 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 0.00191311 -0.00420708 0.94105872 Singles 0.06684505 -0.16546364 -0.35788438 Pairs 0.16980534 -0.70891852 -1.53333272 Total 1.23856350 -0.87858924 -0.95015839 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81533183 Nuclear energy 208.27029309 Kinetic energy 263.10704779 One electron energy -767.19371120 Two electron energy 295.15792790 Virial quotient -1.00250256 Correlation energy -0.95015839 !RSPT2 STATE 1.1 Energy -263.765490219153 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.58630642 Dipole moment /Debye 0.00000000 0.00000000 -4.03172468 !RSPT expec <1.1|H|1.1> -263.596246650764 Correlation energy -0.96721252 !RSPT3 STATE 1.1 Energy -263.782544350570 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 506.11 444.58 11.96 49.44 0.01 REAL TIME * 520.94 SEC DISK USED * 9.71 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63498033 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -20.78272353 Zeroth-order total energy: -134.01949548 First-order energy: -128.61548485 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08742501 -0.02622750 -262.66120783 -0.02622750 -0.90364206 0.87D-01 0.17D+00 3.78 2 1 1 1.26558080 -0.98779163 -263.62277196 -0.96156413 0.00124048 0.32D-03 0.12D-03 24.92 3 1 1 1.26538482 -0.98855007 -263.62353040 -0.00075844 -0.00062186 0.68D-05 0.45D-06 46.23 4 1 1 1.26546132 -0.98857948 -263.62355981 -0.00002941 0.00001006 0.16D-06 0.13D-07 68.18 5 1 1 1.26547109 -0.98858253 -263.62356286 -0.00000305 -0.00000562 0.13D-07 0.31D-09 89.97 6 1 1 1.26547095 -0.98858250 -263.62356282 0.00000004 0.00000023 0.45D-09 0.20D-10 111.55 Energies without level shift correction: 6 1 1 1.26547095 -0.90894121 -263.54392154 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00781916 0.00579434 Space S -0.19002916 0.08627625 Space P -0.71109289 0.17340036 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.5% 5.1% P 0.1% 83.9% 0.8% Initialization: 0.6% Other: 1.1% Total CPU: 111.5 seconds ===================================== gnormi= 1.00579434 gnorms= 0.08627625 gnormp= 0.17340036 gnorm= 1.26547095 ecorri= -0.00781916 ecorrs= -0.19002916 ecorrp= -0.71109289 ecorr= -0.98858250 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222\200 0.8478883 222222/220222222\0 -0.2708877 222222222/2222/\\0 -0.1668015 222222222/2222\/\0 0.1403445 22222222/02222\220 -0.1286032 222222222/2222/\0\ -0.1164023 222222222/2222\020 -0.1050124 222222220/2222\220 -0.0943426 22222222/02222\2/\ 0.0876050 222222/2/\222222\0 0.0870840 2222222/222222\200 0.0850703 222222//2\222222\0 -0.0806311 22222222/22222\/\0 0.0760197 22222222/02222/2\\ 0.0750343 222222/2\/222222\0 0.0720228 222222222/2222\0/\ -0.0717616 222222/2202222220\ -0.0655968 2222222/\/2222\2/\ -0.0650482 222222220/2222\2/\ 0.0613680 222222//2\22222\20 0.0590392 222222/2/\2222220\ 0.0558238 222222/2/\22222\20 -0.0556863 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00579434 -0.00781916 0.97157381 Singles 0.08627625 -0.19002906 -0.41335886 Pairs 0.17340036 -0.71109286 -1.54679744 Total 1.26547095 -0.90894108 -0.98858250 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63498033 Nuclear energy 208.27029309 Kinetic energy 263.05606208 One electron energy -766.96105350 Two electron energy 295.06719759 Virial quotient -1.00215734 Correlation energy -0.98858250 !RSPT2 STATE 1.4 Energy -263.623562824295 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.74315966 Dipole moment /Debye 0.00000000 0.00000000 -1.88879972 !RSPT expec <1.4|H|1.4> -263.409556957757 Correlation energy -0.98020417 !RSPT3 STATE 1.4 Energy -263.615184492525 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 938.89 432.78 444.58 11.96 49.44 0.01 REAL TIME * 957.99 SEC DISK USED * 9.71 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.58531737 1 -262.63498033 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.41D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -20.70580964 Zeroth-order total energy: -133.94258160 First-order energy: -128.64273577 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.47 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08896622 -0.02668987 -262.61200723 -0.02668987 -0.90361817 0.89D-01 0.17D+00 5.93 2 1 2 1.26887336 -0.98858724 -263.57390461 -0.96189738 0.00112373 0.33D-03 0.13D-03 26.99 3 1 2 1.26891110 -0.98942925 -263.57474661 -0.00084200 -0.00063166 0.66D-05 0.38D-06 48.05 4 1 2 1.26897965 -0.98945656 -263.57477393 -0.00002732 0.00001025 0.14D-06 0.13D-07 70.61 5 1 2 1.26898924 -0.98945957 -263.57477693 -0.00000300 -0.00000588 0.92D-08 0.24D-09 91.94 6 1 2 1.26898933 -0.98945960 -263.57477696 -0.00000003 0.00000020 0.34D-09 0.14D-10 113.31 Energies without level shift correction: 6 1 2 1.26898933 -0.90876280 -263.49408016 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00743323 0.00715646 Space S -0.18847689 0.08812320 Space P -0.71285268 0.17370968 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 6.4% 4.9% P 0.2% 82.3% 0.9% Initialization: 0.8% Other: 1.0% Total CPU: 113.3 seconds ===================================== gnormi= 1.00715646 gnorms= 0.08812320 gnormp= 0.17370968 gnorm= 1.26898933 ecorri= -0.00743323 ecorrs= -0.18847689 ecorrp= -0.71285268 ecorr= -0.98945960 Reference coefficients greater than 0.0500000 ============================================= 222222/220222222\0 0.7838110 22222222/02222\220 0.3337896 222222222/2222\200 0.2807675 2222222/202222\220 -0.2034404 222222/222222220\0 -0.0968535 222222/2\/222222\0 -0.0960420 222222/22022222\/\ 0.0953551 222222/2/\222222\0 0.0944031 222222/22022222\20 0.0934598 222222/2\/2222220\ 0.0931480 2222222/202222\2/\ -0.0892987 22222222/02222\2/\ 0.0844232 222222/22222222\00 -0.0801127 222222/\2/222222\0 -0.0663512 2222222//\2222\220 -0.0631419 222222/22022222/\\ -0.0621206 2222222/222222\200 0.0620084 222222//2\222222\0 -0.0588947 222222/2/\22222\20 0.0584786 222222/202222222\0 -0.0570203 22222222/02222/2\\ -0.0529475 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00715646 -0.00743322 0.97327287 Singles 0.08812320 -0.18847678 -0.41042660 Pairs 0.17370968 -0.71285265 -1.55230587 Total 1.26898933 -0.90876266 -0.98945960 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.58531737 Nuclear energy 208.27029309 Kinetic energy 263.33043319 One electron energy -766.98197806 Two electron energy 295.13690801 Virial quotient -1.00092790 Correlation energy -0.98945960 !RSPT2 STATE 2.4 Energy -263.574776962943 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.65008345 Dipole moment /Debye 0.00000000 0.00000000 -1.65223909 !RSPT expec <2.4|H|2.4> -263.358082562534 Correlation energy -0.98063072 !RSPT3 STATE 2.4 Energy -263.565948089563 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1374.77 435.87 432.78 444.58 11.96 49.44 0.01 REAL TIME * 1398.15 SEC DISK USED * 9.71 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81533183 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -14.16393809 Zeroth-order total energy: -127.40071004 First-order energy: -135.41462179 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06257258 -0.01877178 -262.83410361 -0.01877178 -0.87061607 0.63D-01 0.17D+00 3.60 2 1 1 1.23312933 -0.94129859 -263.75663042 -0.92252681 0.00070214 0.18D-03 0.13D-03 25.78 3 1 1 1.23253156 -0.94188564 -263.75721747 -0.00058705 -0.00055060 0.20D-05 0.35D-06 47.89 4 1 1 1.23264915 -0.94192569 -263.75725752 -0.00004005 0.00000572 0.23D-07 0.51D-08 70.14 5 1 1 1.23264765 -0.94192530 -263.75725713 0.00000040 -0.00000389 0.42D-09 0.51D-10 91.51 6 1 1 1.23264820 -0.94192546 -263.75725729 -0.00000016 0.00000008 0.85D-11 0.10D-11 113.13 Energies without level shift correction: 6 1 1 1.23264820 -0.87213100 -263.68746283 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00408484 0.00179060 Space S -0.16066388 0.06209231 Space P -0.70738228 0.16876529 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 6.6% 5.0% P 0.1% 84.0% 0.9% Initialization: 0.7% Other: 1.1% Total CPU: 113.1 seconds ===================================== gnormi= 1.00179060 gnorms= 0.06209231 gnormp= 0.16876529 gnorm= 1.23264820 ecorri= -0.00408484 ecorrs= -0.16066388 ecorrp= -0.70738228 ecorr= -0.94192546 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9120297 222222222022222/\0 -0.1597347 22222222/\22222/\0 -0.1461640 222222222222222000 -0.1408677 222222220022222220 -0.1360642 22222222/\22222200 -0.1198577 2222222/\0222222/\ -0.0799032 2222222/2\22222200 0.0773251 2222222/2/22222\0\ 0.0723867 2222222/\022222220 -0.0709089 222222202022222220 -0.0674762 2222222/2\22222/\0 0.0673904 2222222/2\22222/0\ 0.0661411 2222222200222222/\ 0.0642342 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 0.00179060 -0.00408483 0.93310193 Singles 0.06209231 -0.16066385 -0.34704278 Pairs 0.16876529 -0.70738226 -1.52798461 Total 1.23264820 -0.87213094 -0.94192546 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81533183 Nuclear energy 208.27029309 Kinetic energy 263.11251315 One electron energy -767.20403593 Two electron energy 295.17648556 Virial quotient -1.00245045 Correlation energy -0.94192546 !RSPT2 STATE 1.1 Energy -263.757257289595 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60689703 Dipole moment /Debye 0.00000000 0.00000000 -4.08405735 !RSPT expec <1.1|H|1.1> -263.599627038629 Correlation energy -0.96676004 !RSPT3 STATE 1.1 Energy -263.782091871179 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1807.50 432.72 435.87 432.78 444.58 11.96 49.44 0.01 REAL TIME * 1835.18 SEC DISK USED * 9.71 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63498033 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -13.70795017 Zeroth-order total energy: -126.94472212 First-order energy: -135.69025821 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.32 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07213140 -0.02163942 -262.65661975 -0.02163942 -0.88530280 0.72D-01 0.17D+00 3.70 2 1 1 1.24558096 -0.96289472 -263.59787505 -0.94125530 0.00089536 0.17D-03 0.96D-04 24.48 3 1 1 1.24507973 -0.96336955 -263.59834988 -0.00047483 -0.00047164 0.15D-05 0.21D-06 45.10 4 1 1 1.24515393 -0.96339505 -263.59837537 -0.00002549 0.00000298 0.11D-07 0.35D-08 65.71 5 1 1 1.24515440 -0.96339521 -263.59837554 -0.00000017 -0.00000268 0.17D-09 0.20D-10 86.81 6 1 1 1.24515477 -0.96339532 -263.59837565 -0.00000011 0.00000001 0.23D-11 0.44D-12 107.24 Energies without level shift correction: 6 1 1 1.24515477 -0.88984889 -263.52482922 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00667143 0.00389671 Space S -0.17762658 0.07152162 Space P -0.70555088 0.16973644 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 6.6% 5.1% P 0.1% 83.6% 0.8% Initialization: 0.7% Other: 1.1% Total CPU: 107.2 seconds ===================================== gnormi= 1.00389671 gnorms= 0.07152162 gnormp= 0.16973644 gnorm= 1.24515477 ecorri= -0.00667143 ecorrs= -0.17762658 ecorrp= -0.70555088 ecorr= -0.96339532 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222\200 0.8478883 222222/220222222\0 -0.2708877 222222222/2222/\\0 -0.1668015 222222222/2222\/\0 0.1403445 22222222/02222\220 -0.1286032 222222222/2222/\0\ -0.1164023 222222222/2222\020 -0.1050124 222222220/2222\220 -0.0943426 22222222/02222\2/\ 0.0876050 222222/2/\222222\0 0.0870840 2222222/222222\200 0.0850703 222222//2\222222\0 -0.0806311 22222222/22222\/\0 0.0760197 22222222/02222/2\\ 0.0750343 222222/2\/222222\0 0.0720228 222222222/2222\0/\ -0.0717616 222222/2202222220\ -0.0655968 2222222/\/2222\2/\ -0.0650482 222222220/2222\2/\ 0.0613680 222222//2\22222\20 0.0590392 222222/2/\2222220\ 0.0558238 222222/2/\22222\20 -0.0556863 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00389671 -0.00667143 0.94894962 Singles 0.07152162 -0.17762656 -0.38461498 Pairs 0.16973644 -0.70555087 -1.52772997 Total 1.24515477 -0.88984886 -0.96339532 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63498033 Nuclear energy 208.27029309 Kinetic energy 263.05321831 One electron energy -767.02277967 Two electron energy 295.15411094 Virial quotient -1.00207242 Correlation energy -0.96339532 !RSPT2 STATE 1.4 Energy -263.598375649170 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.72864319 Dipole moment /Debye 0.00000000 0.00000000 -1.85190496 !RSPT expec <1.4|H|1.4> -263.421406745155 Correlation energy -0.97922259 !RSPT3 STATE 1.4 Energy -263.614202921024 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2227.61 420.10 432.72 435.87 432.78 444.58 11.96 49.44 0.01 REAL TIME * 2259.57 SEC DISK USED * 9.71 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.58531737 1 -262.63498033 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.41D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50706504 Zeroth-order valence energy: -13.66037758 Zeroth-order total energy: -126.89714953 First-order energy: -135.68816783 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07221935 -0.02166581 -262.60698317 -0.02166581 -0.88389071 0.72D-01 0.17D+00 6.21 2 1 2 1.24576535 -0.96095096 -263.54626832 -0.93928515 0.00088021 0.16D-03 0.10D-03 28.37 3 1 2 1.24534114 -0.96143776 -263.54675513 -0.00048681 -0.00047229 0.16D-05 0.19D-06 49.49 4 1 2 1.24540474 -0.96146010 -263.54677747 -0.00002234 0.00000487 0.12D-07 0.40D-08 70.41 5 1 2 1.24540481 -0.96146016 -263.54677752 -0.00000005 -0.00000282 0.21D-09 0.23D-10 91.09 Energies without level shift correction: 5 1 2 1.24540481 -0.88783871 -263.47315608 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00596692 0.00381602 Space S -0.17487100 0.07160998 Space P -0.70700080 0.16997881 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.9% S 6.4% 4.8% P 0.3% 81.0% 0.8% Initialization: 0.8% Other: 1.0% Total CPU: 91.1 seconds ===================================== gnormi= 1.00381602 gnorms= 0.07160998 gnormp= 0.16997881 gnorm= 1.24540481 ecorri= -0.00596692 ecorrs= -0.17487100 ecorrp= -0.70700080 ecorr= -0.96146016 Reference coefficients greater than 0.0500000 ============================================= 222222/220222222\0 0.7838110 22222222/02222\220 0.3337896 222222222/2222\200 0.2807675 2222222/202222\220 -0.2034404 222222/222222220\0 -0.0968535 222222/2\/222222\0 -0.0960420 222222/22022222\/\ 0.0953551 222222/2/\222222\0 0.0944031 222222/22022222\20 0.0934598 222222/2\/2222220\ 0.0931480 2222222/202222\2/\ -0.0892987 22222222/02222\2/\ 0.0844232 222222/22222222\00 -0.0801127 222222/\2/222222\0 -0.0663512 2222222//\2222\220 -0.0631419 222222/22022222/\\ -0.0621206 2222222/222222\200 0.0620084 222222//2\222222\0 -0.0588947 222222/2/\22222\20 0.0584786 222222/202222222\0 -0.0570203 22222222/02222/2\\ -0.0529475 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00381602 -0.00596691 0.94853680 Singles 0.07160998 -0.17487103 -0.37874337 Pairs 0.16997881 -0.70700082 -1.53125358 Total 1.24540481 -0.88783875 -0.96146016 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.58531737 Nuclear energy 208.27029309 Kinetic energy 263.33770610 One electron energy -767.03338260 Two electron energy 295.21631200 Virial quotient -1.00079393 Correlation energy -0.96146016 !RSPT2 STATE 2.4 Energy -263.546777521285 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.63510356 Dipole moment /Debye 0.00000000 0.00000000 -1.61416650 !RSPT expec <2.4|H|2.4> -263.371305214682 Correlation energy -0.97887328 !RSPT3 STATE 2.4 Energy -263.564190649899 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2631.81 404.20 420.10 432.72 435.87 432.78 444.58 11.96 49.44 0.01 REAL TIME * 2667.50 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.564190649899 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.56419065 -263.61420292 -263.78209187 -263.56594809 -263.61518449 -263.78254435 -262.58531737 ********************************************************************************************************************************** Molpro calculation terminated