Working directory : /state/partition1/1193459/molpro.efVl8RTYJK/ Global scratch directory : /state/partition1/1193459/molpro.efVl8RTYJK/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1193459/molpro.efVl8RTYJK/ 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 ***,acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation including sigma and sig memory,2000,m file,2,acet_sa3cas6_avtz_au.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 0.18807702 C 0.00000000 2.42007545 -1.31764698 C 0.00000000 -2.42007545 -1.31764698 O 0.00000000 0.00000000 2.48269094 H 0.00000000 4.03690733 -0.05185132 H 0.00000000 -4.03690733 -0.05185132 H 1.66061256 2.48420530 -2.53995285 H -1.66061256 2.48420530 -2.53995285 H 1.66061256 -2.48420530 -2.53995285 H -1.66061256 -2.48420530 -2.53995285} BASIS=AVTZ INT {MULTI occ,9,4,5,1 closed,7,1,4,1 wf,32,1,0 wf,32,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,4,0} {RS3,shift=0.3 wf,32,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,4,0} {RS3,shift=0.3,ipea=0.25 wf,32,4,0 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 * acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation including sig 64 bit serial version DATE: 19-Dec-21 TIME: 10:43:31 ********************************************************************************************************************************** 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 acet_sa3cas6_avtz_au.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.29338364 -0.69513869 0.85930303 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.26323991 _HOMO = 5.30000000 _EHOMO = -0.40853964 _LUMO = 3.20000000 _ELUMO = 0.15824380 _ENERGY(1:3) = -192.08703671 -191.91182829 -191.81293338 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 119.67599834 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ACETONE/molpro.xml _PGROUP = C2v _TIME = 14:26:04 _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) = 14.25972316 14.25972316 14.25972316 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -5.08528816 -5.08528816 -5.08528816 _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 -0.29410740 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.02 500 610 700 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 * 0.18 SEC DISK USED * 31.50 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 0.000000000 0.188077020 2 C 6.00 0.000000000 2.420075450 -1.317646980 3 C 6.00 0.000000000 -2.420075450 -1.317646980 4 O 8.00 0.000000000 0.000000000 2.482690940 5 H 1.00 0.000000000 4.036907330 -0.051851320 6 H 1.00 0.000000000 -4.036907330 -0.051851320 7 H 1.00 1.660612560 2.484205300 -2.539952850 8 H 1.00 -1.660612560 2.484205300 -2.539952850 9 H 1.00 1.660612560 -2.484205300 -2.539952850 10 H 1.00 -1.660612560 -2.484205300 -2.539952850 Bond lengths in Bohr (Angstrom) 1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793 ( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134) 2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793 ( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134) Bond angles 1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918 1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267 3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820 6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224 NUCLEAR CHARGE: 32 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 ) NUCLEAR REPULSION ENERGY 119.67599834 Eigenvalues of metric 1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03 2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02 3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03 4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2099.773 MB (compressed) written to integral file ( 60.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.74 SEC, REAL TIME: 9.00 SEC SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.00 SEC, REAL TIME: 5.30 SEC FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1693.82 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.39 25.25 0.01 REAL TIME * 30.94 SEC DISK USED * 5.81 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: 13 ( 7 1 4 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 39 (104 determinants, 400 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: 1644 ( 21 closed/active, 1149 closed/virtual, 0 active/active, 474 active/virtual ) Total number of variables: 1956 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 4 4 0 -191.93726613 -191.93726613 -0.00000000 0.00000001 0.00000000 0.00000000 0.16E-07 3.50 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.11E-08) Final energy: -191.93726613 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99826 2.1 2.00000 0.00000 1 1 s 1.00053 3.1 2.00000 0.00000 2 1 s 1.00103 4.1 2.00000 0.00000 4 2 s 0.86260 4 1 pz 0.28687 5.1 2.00000 0.00000 1 2 s 0.41189 2 2 s 0.67285 4 2 s -0.33334 7 1 s 0.37234 6.1 2.00000 0.00000 1 2 s -0.54387 1 1 pz 0.25928 2 2 s 0.30131 2 1 py 0.49843 5 1 s 0.40407 7 1 s 0.43114 7.1 2.00000 0.00000 2 1 pz 0.60244 2 1 py 0.27701 5 1 s 0.64489 5 3 s -0.30355 7 1 s -0.51249 8.1 1.00000 0.00000 1 2 s -0.36479 1 1 pz -0.58726 4 1 pz 0.76810 9.1 1.00000 0.00000 1 2 s -0.91666 1 4 s -0.55649 1 5 s -0.97984 1 1 pz -1.14467 2 4 s 0.28772 2 5 s 0.41518 4 2 s 0.67275 4 4 s 0.60285 4 5 s 0.62497 4 1 pz -1.26157 1.2 2.00000 0.00000 2 1 px 0.64757 7 1 s 0.80859 7 3 s -0.42199 2.2 1.00000 0.00000 1 1 px 0.43191 4 1 px 0.80938 3.2 1.00000 0.00000 1 1 px 0.85729 4 1 px -0.62369 7 1 s -0.34031 4.2 1.00000 0.00000 1 4 px 1.58450 2 4 px -1.44555 5 3 px 0.26027 7 4 s 3.03006 1.3 2.00000 0.00000 2 1 s 1.00030 2.3 2.00000 0.00000 1 1 py 0.28156 2 2 s 0.79965 5 1 s 0.36315 7 1 s 0.46163 3.3 2.00000 0.00000 1 1 py 0.50241 2 4 s -0.31364 2 1 pz 0.58147 7 1 s -0.56985 7 3 s 0.28826 4.3 2.00000 0.00000 1 1 py -0.35997 2 4 s 0.32343 2 1 py 0.62926 2 1 pz 0.27287 5 1 s 0.73471 5 3 s -0.37482 7 1 s -0.25199 5.3 1.00000 0.00000 4 1 py 0.93168 5 3 s 0.25513 1.4 2.00000 0.00000 2 1 px 0.68412 7 1 s 0.85593 7 3 s -0.38270 CI Coefficients of symmetry 1 ============================= 20 200 2 0.95564545 20 ab0 2 0.15431145 20 ba0 2 -0.15431145 20 020 2 -0.15106214 02 200 2 -0.06251373 ba ab0 2 0.05158521 ab ba0 2 0.05158521 Energy: -192.08703671 CI Coefficients of symmetry 4 ============================= 20 20a b 0.09092223 -0.68943745 20 20b a -0.09092223 0.68943745 20 2b0 a 0.68881320 0.09385732 20 2a0 b -0.68881320 -0.09385732 20 b20 a 0.10661660 0.00133583 20 a20 b -0.10661660 -0.00133583 20 02a b -0.00694283 0.06427265 20 02b a 0.00694283 -0.06427265 20 bab a -0.01598638 0.05238444 20 aba b -0.01598638 0.05238444 Energy: -191.91182829 -191.81293338 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.087036708456 Nuclear energy 119.67599834 Kinetic energy 192.46305407 One electron energy -498.49719003 Two electron energy 186.73415499 Virial ratio 1.99804629 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.29338366 Dipole moment /Debye 0.00000000 0.00000000 -3.28723804 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -191.911828287720 Nuclear energy 119.67599834 Kinetic energy 192.63833816 One electron energy -498.12213324 Two electron energy 186.53430661 Virial ratio 1.99622863 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.69513871 Dipole moment /Debye 0.00000000 0.00000000 -1.76675064 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -191.812933382325 Nuclear energy 119.67599834 Kinetic energy 190.77361689 One electron energy -491.09855850 Two electron energy 179.60962678 Virial ratio 2.00544790 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.85930304 Dipole moment /Debye 0.00000000 0.00000000 2.18398741 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> -1.293383658675 au = -3.287238039216 Debye !MCSCF expec <1.4|DMZ|1.4> -0.695138710643 au = -1.766750644197 Debye !MCSCF expec <2.4|DMZ|2.4> 0.859303037445 au = 2.183987413909 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.66979 4 1 s 0.99826 2.1 2.00000 -11.33858 1 1 s 1.00053 3.1 2.00000 -11.26242 2 1 s 1.00103 4.1 2.00000 -1.23823 4 2 s 0.86260 4 1 pz 0.28687 5.1 2.00000 -1.06852 1 2 s 0.41189 2 2 s 0.67285 4 2 s -0.33334 7 1 s 0.37234 6.1 2.00000 -0.73910 1 2 s -0.54387 1 1 pz 0.25928 2 2 s 0.30131 2 1 py 0.49843 5 1 s 0.40407 7 1 s 0.43114 7.1 2.00000 -0.61615 2 1 pz 0.60244 2 1 py 0.27701 5 1 s 0.64489 5 3 s -0.30355 7 1 s -0.51249 8.1 1.98151 -0.96500 1 2 s -0.36330 1 1 pz -0.58540 4 1 pz 0.77016 9.1 0.01889 0.96237 1 2 s -0.91725 1 4 s -0.55624 1 5 s -0.97963 1 1 pz -1.14562 2 4 s 0.28764 2 5 s 0.41508 4 2 s 0.67241 4 4 s 0.60301 4 5 s 0.62492 4 1 pz -1.26032 1.2 2.00000 -0.62198 2 1 px 0.64757 7 1 s 0.80859 7 3 s -0.42199 2.2 1.94294 -0.61220 1 1 px 0.40423 4 1 px 0.82919 3.2 0.33833 0.04049 1 1 px -0.38052 1 4 px 1.45896 2 4 px -1.34389 7 4 s 2.85494 4.2 0.38532 0.05949 1 1 px 0.79380 1 4 px 0.64537 2 4 px -0.54718 4 1 px -0.58702 7 1 s -0.35051 7 4 s 1.02416 1.3 2.00000 -11.26243 2 1 s 1.00030 2.3 2.00000 -0.98948 1 1 py 0.28156 2 2 s 0.79965 5 1 s 0.36315 7 1 s 0.46163 3.3 2.00000 -0.64823 1 1 py 0.50241 2 4 s -0.31364 2 1 pz 0.58147 7 1 s -0.56985 7 3 s 0.28826 4.3 2.00000 -0.55458 1 1 py -0.35997 2 4 s 0.32343 2 1 py 0.62926 2 1 pz 0.27287 5 1 s 0.73471 5 3 s -0.37482 7 1 s -0.25199 5.3 1.33302 -0.36769 4 1 py 0.93168 5 3 s 0.25513 1.4 2.00000 -0.57855 2 1 px 0.68412 7 1 s 0.85593 7 3 s -0.38270 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 ============================= 20 200 2 0.94439318 20 b0a 2 -0.18224206 20 a0b 2 0.18224206 20 002 2 -0.12661387 02 200 2 -0.06148210 20 ba0 2 0.05323452 20 ab0 2 -0.05323452 Energy: -192.08703671 CI Coefficients of symmetry 4 ============================= 20 20b a 0.63398394 0.29390062 20 20a b -0.63398394 -0.29390062 20 2b0 a -0.29182532 0.63245960 20 2a0 b 0.29182532 -0.63245960 20 b02 a 0.06945863 0.01615341 20 a02 b -0.06945863 -0.01615341 20 0b2 a 0.00759925 -0.06288821 20 0a2 b -0.00759925 0.06288821 Energy: -191.91182829 -191.81293338 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 31.57 6.18 25.25 0.01 REAL TIME * 37.79 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 6165 conf 18858 CSFs N-2 el internal: 3294 conf 13350 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.56 sec, npass= 1 Memory used: 3.48 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.08703671 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 224 Number of N-1 electron functions: 18858 Number of internal configurations: 2735 Number of singly external configurations: 1450918 Number of doubly external configurations: 2586771 Total number of contracted configurations: 4040424 Total number of uncontracted configurations: 156406664 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -16.48381062 Zeroth-order total energy: -105.38082978 First-order energy: -86.70620693 Diagonal Coupling coefficients finished. Storage: 1719538 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 377844 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 1.03370560 -0.01011168 -192.09714839 -0.01011168 -0.64850105 0.34D-01 0.13D+00 4.02 2 1 1 1.16567025 -0.68846976 -192.77550647 -0.67835808 0.00274016 0.82D-03 0.36D-03 5.25 3 1 1 1.16218102 -0.69033727 -192.77737398 -0.00186752 -0.00213271 0.41D-04 0.79D-05 6.49 4 1 1 1.16254045 -0.69054776 -192.77758447 -0.00021049 0.00020584 0.25D-05 0.48D-06 7.72 5 1 1 1.16257645 -0.69056406 -192.77760077 -0.00001630 -0.00009071 0.19D-06 0.23D-07 8.95 6 1 1 1.16258022 -0.69056559 -192.77760229 -0.00000153 0.00001285 0.17D-07 0.19D-08 10.18 7 1 1 1.16258318 -0.69056647 -192.77760318 -0.00000088 -0.00000535 0.18D-08 0.13D-09 11.41 8 1 1 1.16258306 -0.69056642 -192.77760313 0.00000005 0.00000096 0.20D-09 0.13D-10 12.64 Energies without level shift correction: 8 1 1 1.16258306 -0.64179150 -192.72882821 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00403022 0.00194033 Space S -0.09534967 0.03111957 Space P -0.54241162 0.12952315 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 8.2% 4.4% P 0.3% 49.8% 3.9% Initialization: 29.3% Other: 2.5% Total CPU: 12.6 seconds ===================================== gnormi= 1.00194033 gnorms= 0.03111957 gnormp= 0.12952315 gnorm= 1.16258306 ecorri= -0.00403022 ecorrs= -0.09534967 ecorrp= -0.54241162 ecorr= -0.69056642 Reference coefficients greater than 0.0500000 ============================================= 222220220022222 0.9443932 2222202/0\22222 0.2577291 222220200222222 -0.1266139 2222/\2/0\22222 -0.0776028 2222202/\022222 -0.0752850 222202220022222 -0.0614821 2222/\220022222 0.0582336 22222020/\22222 0.0577463 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 0.00194033 -0.00403021 0.68189298 Singles 0.03111957 -0.09534938 -0.20519181 Pairs 0.12952315 -0.54241151 -1.16726759 Total 1.16258306 -0.64179110 -0.69056642 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.08703671 Nuclear energy 119.67599834 Kinetic energy 192.50112761 One electron energy -497.48752409 Two electron energy 185.03392262 Virial quotient -1.00143623 Correlation energy -0.69056642 !RSPT2 STATE 1.1 Energy -192.777603127308 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.13566271 Dipole moment /Debye 0.00000000 0.00000000 -2.88637762 !RSPT expec <1.1|H|1.1> -192.707578211045 Correlation energy -0.72143099 !RSPT3 STATE 1.1 Energy -192.808467699038 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 69.79 38.22 6.18 25.25 0.01 REAL TIME * 77.85 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 4650 conf 9535 CSFs N-1 el internal: 4635 conf 16572 CSFs N-2 el internal: 1938 conf 12749 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.91182829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-05 Number of N-2 electron functions: 224 Number of N-1 electron functions: 16572 Number of internal configurations: 2344 Number of singly external configurations: 1271084 Number of doubly external configurations: 2586771 Total number of contracted configurations: 3860199 Total number of uncontracted configurations: 149135153 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -16.09545851 Zeroth-order total energy: -104.99247767 First-order energy: -86.91935061 Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.04209217 -0.01262765 -191.92445594 -0.01262765 -0.66068660 0.42D-01 0.14D+00 0.42 2 1 1 1.17972967 -0.70965741 -192.62148570 -0.69702976 0.00124881 0.82D-03 0.39D-03 1.52 3 1 1 1.17582536 -0.71154776 -192.62337604 -0.00189034 -0.00191113 0.29D-04 0.92D-05 2.63 4 1 1 1.17646544 -0.71183154 -192.62365982 -0.00028378 0.00008701 0.14D-05 0.44D-06 3.75 5 1 1 1.17648051 -0.71184022 -192.62366850 -0.00000868 -0.00006746 0.83D-07 0.20D-07 4.85 6 1 1 1.17649685 -0.71184528 -192.62367357 -0.00000507 0.00000407 0.60D-08 0.14D-08 5.95 7 1 1 1.17649844 -0.71184580 -192.62367409 -0.00000052 -0.00000329 0.41D-09 0.84D-10 7.04 8 1 1 1.17649909 -0.71184597 -192.62367425 -0.00000017 0.00000023 0.36D-10 0.68D-11 8.14 Energies without level shift correction: 8 1 1 1.17649909 -0.65889624 -192.57072453 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00726126 0.00414627 Space S -0.11160497 0.04112283 Space P -0.54003001 0.13122999 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 10.4% 6.6% P 0.4% 69.3% 5.7% Initialization: 1.8% Other: 3.7% Total CPU: 8.1 seconds ===================================== gnormi= 1.00414627 gnorms= 0.04112283 gnormp= 0.13122999 gnorm= 1.17649909 ecorri= -0.00726126 ecorrs= -0.11160497 ecorrp= -0.54003001 ecorr= -0.71184597 Reference coefficients greater than 0.0500000 ============================================= 222220220/222\2 0.8965890 22222022/0222\2 -0.4127025 2222202/02222\2 0.0982295 222202220/222\2 -0.0636789 2222202//\222\2 -0.0592885 2222/\2/02222\2 0.0511676 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 50 4.2 3.2 15.2 15.2 1 1 1 -0.12614119 50 4.2 3.2 15.2 28.2 1 1 1 0.11266804 50 4.2 3.2 28.2 28.2 1 1 1 -0.09158315 50 4.2 3.2 25.2 28.2 1 1 1 0.08422669 50 4.2 3.2 8.2 15.2 1 1 1 -0.08369162 50 4.2 3.2 15.2 25.2 1 1 1 -0.07736913 50 4.2 3.2 24.2 28.2 1 1 1 0.07410828 50 4.2 3.2 64.1 64.1 1 1 1 -0.06784406 50 4.2 3.2 15.2 24.2 1 1 1 -0.06588872 50 4.2 3.2 36.1 36.1 1 1 1 -0.06267899 45 3.2 3.2 15.2 15.2 1 1 1 -0.06234702 50 4.2 3.2 8.2 28.2 1 1 1 0.06180278 52 4.2 4.2 15.2 15.2 1 1 1 -0.05863161 50 4.2 3.2 8.2 8.2 1 1 1 -0.05800002 45 3.2 3.2 15.2 28.2 1 1 1 0.05672889 50 4.2 3.2 27.1 27.1 1 1 1 0.05589208 50 4.2 3.2 36.1 64.1 1 1 1 0.05514855 50 4.2 3.2 15.2 22.2 1 1 1 0.05402612 50 4.2 3.2 16.2 16.2 1 1 1 0.05197333 52 4.2 4.2 15.2 28.2 1 1 1 0.05139788 50 4.2 3.2 8.2 25.2 1 1 1 -0.05085104 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 0.00414627 -0.00726125 0.69615613 Singles 0.04112283 -0.11160481 -0.24114720 Pairs 0.13122999 -0.54002992 -1.16685489 Total 1.17649909 -0.65889598 -0.71184597 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.91182829 Nuclear energy 119.67599834 Kinetic energy 192.74756076 One electron energy -497.15010778 Two electron energy 184.85043519 Virial quotient -0.99935726 Correlation energy -0.71184597 !RSPT2 STATE 1.4 Energy -192.623674254661 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.57934242 Dipole moment /Debye 0.00000000 0.00000000 -1.47244511 !RSPT expec <1.4|H|1.4> -192.531873993039 Correlation energy -0.72948317 !RSPT3 STATE 1.4 Energy -192.641311460583 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 101.16 31.37 38.22 6.18 25.25 0.01 REAL TIME * 110.63 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 4650 conf 9535 CSFs N-1 el internal: 4635 conf 16572 CSFs N-2 el internal: 1938 conf 12749 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -191.81293338 1 -191.91182829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-03 Number of N-2 electron functions: 224 Number of N-1 electron functions: 16572 Number of internal configurations: 2344 Number of singly external configurations: 1271084 Number of doubly external configurations: 2586771 Total number of contracted configurations: 3860199 Total number of uncontracted configurations: 149135153 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D+00 FXMAX= 0.72D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -20.56113134 Zeroth-order total energy: -109.45815050 First-order energy: -82.35478288 Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.04799953 -0.01439986 -191.82733324 -0.01439986 -0.61096801 0.48D-01 0.11D+00 0.58 2 1 2 1.16887770 -0.68224874 -192.49518213 -0.66784888 -0.00049584 0.68D-03 0.24D-03 1.69 3 1 2 1.17550439 -0.68688260 -192.49981598 -0.00463386 -0.00152620 0.24D-04 0.47D-05 2.79 4 1 2 1.17609588 -0.68713567 -192.50006905 -0.00025307 -0.00006667 0.24D-05 0.26D-06 3.89 5 1 2 1.17619304 -0.68716913 -192.50010251 -0.00003346 -0.00005449 0.19D-06 0.29D-07 4.99 6 1 2 1.17621559 -0.68717630 -192.50010968 -0.00000717 -0.00000586 0.32D-07 0.24D-08 6.09 7 1 2 1.17622261 -0.68717839 -192.50011177 -0.00000209 -0.00000309 0.31D-08 0.42D-09 7.18 8 1 2 1.17622482 -0.68717904 -192.50011242 -0.00000065 -0.00000053 0.56D-09 0.42D-10 8.31 9 1 2 1.17622557 -0.68717926 -192.50011265 -0.00000022 -0.00000024 0.61D-10 0.76D-11 9.40 Energies without level shift correction: 9 1 2 1.17622557 -0.63431159 -192.44724497 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01229994 0.00780500 Space S -0.12613084 0.04876880 Space P -0.49588081 0.11965177 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 10.3% 6.5% P 0.3% 68.4% 6.0% Initialization: 1.6% Other: 3.4% Total CPU: 9.4 seconds ===================================== gnormi= 1.00780500 gnorms= 0.04876880 gnormp= 0.11965177 gnorm= 1.17622557 ecorri= -0.01229994 ecorrs= -0.12613084 ecorrp= -0.49588081 ecorr= -0.68717926 Reference coefficients greater than 0.0500000 ============================================= 22222022/0222\2 0.8944329 222220220/222\2 0.4156383 22222020/2222\2 -0.0889370 2222/\2//\222\2 0.0623751 22220222/0222\2 -0.0607627 2222/\2/\/222\2 0.0547717 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 0.00780500 -0.01229994 0.66052894 Singles 0.04876880 -0.12613076 -0.27328673 Pairs 0.11965177 -0.49588078 -1.07442148 Total 1.17622557 -0.63431147 -0.68717926 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.81293338 Nuclear energy 119.67599834 Kinetic energy 191.86517378 One electron energy -491.98920507 Two electron energy 179.81309409 Virial quotient -1.00330930 Correlation energy -0.68717926 !RSPT2 STATE 2.4 Energy -192.500112646362 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.65261059 Dipole moment /Debye 0.00000000 0.00000000 1.65866203 !RSPT expec <2.4|H|2.4> -192.419433055057 Correlation energy -0.71338047 !RSPT3 STATE 2.4 Energy -192.526313848842 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 134.06 32.89 31.37 38.22 6.18 25.25 0.01 REAL TIME * 144.79 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 6165 conf 18858 CSFs N-2 el internal: 3294 conf 13350 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.08703671 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 224 Number of N-1 electron functions: 18858 Number of internal configurations: 2735 Number of singly external configurations: 1450918 Number of doubly external configurations: 2586771 Total number of contracted configurations: 4040424 Total number of uncontracted configurations: 156406664 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -10.55133909 Zeroth-order total energy: -99.44835825 First-order energy: -92.63867846 Diagonal Coupling coefficients finished. Storage: 1719538 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 377844 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 1.03025954 -0.00907786 -192.09611457 -0.00907786 -0.64493092 0.30D-01 0.13D+00 0.46 2 1 1 1.16274954 -0.68481701 -192.77185372 -0.67573915 0.00213542 0.60D-03 0.33D-03 1.70 3 1 1 1.15918259 -0.68643471 -192.77347142 -0.00161770 -0.00191165 0.27D-04 0.63D-05 2.92 4 1 1 1.15956989 -0.68663727 -192.77367398 -0.00020256 0.00014822 0.13D-05 0.37D-06 4.16 5 1 1 1.15959942 -0.68665031 -192.77368701 -0.00001304 -0.00007363 0.88D-07 0.15D-07 5.40 6 1 1 1.15960549 -0.68665241 -192.77368912 -0.00000210 0.00000796 0.61D-08 0.12D-08 6.66 7 1 1 1.15960779 -0.68665308 -192.77368978 -0.00000067 -0.00000387 0.52D-09 0.70D-10 7.90 8 1 1 1.15960790 -0.68665309 -192.77368980 -0.00000002 0.00000051 0.45D-10 0.59D-11 9.11 Energies without level shift correction: 8 1 1 1.15960790 -0.63877072 -192.72580743 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00381273 0.00166323 Space S -0.09301487 0.02867350 Space P -0.54194312 0.12927117 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 11.6% 6.1% P 0.4% 69.4% 5.4% Initialization: 1.6% Other: 3.3% Total CPU: 9.1 seconds ===================================== gnormi= 1.00166323 gnorms= 0.02867350 gnormp= 0.12927117 gnorm= 1.15960790 ecorri= -0.00381273 ecorrs= -0.09301487 ecorrp= -0.54194312 ecorr= -0.68665309 Reference coefficients greater than 0.0500000 ============================================= 222220220022222 0.9443932 2222202/0\22222 0.2577291 222220200222222 -0.1266139 2222/\2/0\22222 -0.0776028 2222202/\022222 -0.0752850 222202220022222 -0.0614821 2222/\220022222 0.0582336 22222020/\22222 0.0577463 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 0.00166323 -0.00381273 0.67845574 Singles 0.02867350 -0.09301469 -0.19997437 Pairs 0.12927117 -0.54194303 -1.16513446 Total 1.15960790 -0.63877045 -0.68665309 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.08703671 Nuclear energy 119.67599834 Kinetic energy 192.55368770 One electron energy -497.59368858 Two electron energy 185.14400044 Virial quotient -1.00114255 Correlation energy -0.68665309 !RSPT2 STATE 1.1 Energy -192.773689802864 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.16599773 Dipole moment /Debye 0.00000000 0.00000000 -2.96347652 !RSPT expec <1.1|H|1.1> -192.708287828986 Correlation energy -0.72040770 !RSPT3 STATE 1.1 Energy -192.807444412158 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 168.88 34.82 32.89 31.37 38.22 6.18 25.25 0.01 REAL TIME * 180.93 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 4650 conf 9535 CSFs N-1 el internal: 4635 conf 16572 CSFs N-2 el internal: 1938 conf 12749 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.91182829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-05 Number of N-2 electron functions: 224 Number of N-1 electron functions: 16572 Number of internal configurations: 2344 Number of singly external configurations: 1271084 Number of doubly external configurations: 2586771 Total number of contracted configurations: 3860199 Total number of uncontracted configurations: 149135153 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -10.39559036 Zeroth-order total energy: -99.29260953 First-order energy: -92.61921876 Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.03474801 -0.01042440 -191.92225269 -0.01042440 -0.65043095 0.35D-01 0.13D+00 0.42 2 1 1 1.16991508 -0.69682009 -192.60864838 -0.68639569 0.00088159 0.56D-03 0.32D-03 1.51 3 1 1 1.16605039 -0.69833383 -192.61016212 -0.00151374 -0.00164804 0.18D-04 0.63D-05 2.62 4 1 1 1.16660060 -0.69857222 -192.61040050 -0.00023839 0.00006065 0.69D-06 0.28D-06 3.74 5 1 1 1.16661554 -0.69857975 -192.61040804 -0.00000754 -0.00005402 0.38D-07 0.11D-07 4.84 6 1 1 1.16662688 -0.69858336 -192.61041164 -0.00000360 0.00000258 0.21D-08 0.73D-09 5.97 7 1 1 1.16662841 -0.69858376 -192.61041205 -0.00000040 -0.00000245 0.15D-09 0.38D-10 7.07 8 1 1 1.16662877 -0.69858385 -192.61041213 -0.00000009 0.00000013 0.96D-11 0.29D-11 8.17 Energies without level shift correction: 8 1 1 1.16662877 -0.64859521 -192.56042350 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00649571 0.00315135 Space S -0.10538057 0.03437390 Space P -0.53671893 0.12910352 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 10.3% 6.9% P 0.4% 69.2% 5.8% Initialization: 1.7% Other: 3.8% Total CPU: 8.2 seconds ===================================== gnormi= 1.00315135 gnorms= 0.03437390 gnormp= 0.12910352 gnorm= 1.16662877 ecorri= -0.00649571 ecorrs= -0.10538057 ecorrp= -0.53671893 ecorr= -0.69858385 Reference coefficients greater than 0.0500000 ============================================= 222220220/222\2 0.8965890 22222022/0222\2 -0.4127025 2222202/02222\2 0.0982295 222202220/222\2 -0.0636789 2222202//\222\2 -0.0592885 2222/\2/02222\2 0.0511676 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 50 4.2 3.2 15.2 15.2 1 1 1 -0.13066638 50 4.2 3.2 15.2 28.2 1 1 1 0.11504864 50 4.2 3.2 28.2 28.2 1 1 1 -0.09824888 50 4.2 3.2 8.2 15.2 1 1 1 -0.08573821 50 4.2 3.2 25.2 28.2 1 1 1 0.08296656 50 4.2 3.2 15.2 25.2 1 1 1 -0.07870363 50 4.2 3.2 24.2 28.2 1 1 1 0.07276518 50 4.2 3.2 64.1 64.1 1 1 1 -0.06724463 50 4.2 3.2 15.2 24.2 1 1 1 -0.06714471 45 3.2 3.2 15.2 15.2 1 1 1 -0.06703383 50 4.2 3.2 36.1 36.1 1 1 1 -0.06555597 50 4.2 3.2 8.2 28.2 1 1 1 0.06403897 50 4.2 3.2 8.2 8.2 1 1 1 -0.06055937 45 3.2 3.2 15.2 28.2 1 1 1 0.05970744 52 4.2 4.2 15.2 15.2 1 1 1 -0.05928770 50 4.2 3.2 15.2 22.2 1 1 1 0.05496285 50 4.2 3.2 36.1 64.1 1 1 1 0.05490368 45 3.2 3.2 28.2 28.2 1 1 1 -0.05194295 52 4.2 4.2 15.2 28.2 1 1 1 0.05143880 50 4.2 3.2 19.2 19.2 1 1 1 -0.05070654 50 4.2 3.2 8.2 25.2 1 1 1 -0.05050085 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 0.00315135 -0.00649569 0.68459097 Singles 0.03437390 -0.10538047 -0.22700485 Pairs 0.12910352 -0.53671887 -1.15616997 Total 1.16662877 -0.64859503 -0.69858385 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.91182829 Nuclear energy 119.67599834 Kinetic energy 192.78541937 One electron energy -497.26362864 Two electron energy 184.97721817 Virial quotient -0.99909222 Correlation energy -0.69858385 !RSPT2 STATE 1.4 Energy -192.610412133175 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.60763011 Dipole moment /Debye 0.00000000 0.00000000 -1.54434054 !RSPT expec <1.4|H|1.4> -192.535452771778 Correlation energy -0.72753827 !RSPT3 STATE 1.4 Energy -192.639366557390 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 200.62 31.73 34.82 32.89 31.37 38.22 6.18 25.25 0.01 REAL TIME * 214.11 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 4650 conf 9535 CSFs N-1 el internal: 4635 conf 16572 CSFs N-2 el internal: 1938 conf 12749 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 3 1 0 ) Number of external orbitals: 303 ( 98 64 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -191.81293338 1 -191.91182829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-03 Number of N-2 electron functions: 224 Number of N-1 electron functions: 16572 Number of internal configurations: 2344 Number of singly external configurations: 1271084 Number of doubly external configurations: 2586771 Total number of contracted configurations: 3860199 Total number of uncontracted configurations: 149135153 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D+00 FXMAX= 0.72D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57301750 Zeroth-order valence energy: -14.87060485 Zeroth-order total energy: -103.76762401 First-order energy: -88.04530937 Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.04038201 -0.01211460 -191.82504799 -0.01211460 -0.60229812 0.40D-01 0.11D+00 0.61 2 1 2 1.15835659 -0.66958684 -192.48252022 -0.65747224 -0.00063004 0.44D-03 0.22D-03 1.75 3 1 2 1.16450008 -0.67377855 -192.48671193 -0.00419171 -0.00130086 0.13D-04 0.34D-05 2.85 4 1 2 1.16500072 -0.67398685 -192.48692024 -0.00020831 -0.00005443 0.54D-06 0.16D-06 3.96 5 1 2 1.16506361 -0.67400828 -192.48694167 -0.00002143 -0.00004073 0.30D-07 0.83D-08 5.06 6 1 2 1.16507413 -0.67401163 -192.48694501 -0.00000335 -0.00000375 0.19D-08 0.53D-09 6.16 7 1 2 1.16507669 -0.67401236 -192.48694574 -0.00000073 -0.00000186 0.13D-09 0.37D-10 7.30 8 1 2 1.16507720 -0.67401250 -192.48694588 -0.00000014 -0.00000025 0.98D-11 0.28D-11 8.43 Energies without level shift correction: 8 1 2 1.16507720 -0.62448934 -192.43742272 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01100875 0.00579295 Space S -0.11923193 0.04091520 Space P -0.49424866 0.11836905 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 10.6% 6.5% P 0.4% 67.6% 5.3% Initialization: 1.8% Other: 3.7% Total CPU: 8.4 seconds ===================================== gnormi= 1.00579295 gnorms= 0.04091520 gnormp= 0.11836905 gnorm= 1.16507720 ecorri= -0.01100875 ecorrs= -0.11923193 ecorrp= -0.49424866 ecorr= -0.67401250 Reference coefficients greater than 0.0500000 ============================================= 22222022/0222\2 0.8944329 222220220/222\2 0.4156383 22222020/2222\2 -0.0889370 2222/\2//\222\2 0.0623751 22220222/0222\2 -0.0607627 2222/\2/\/222\2 0.0547717 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 0.00579295 -0.01100874 0.65024881 Singles 0.04091520 -0.11923182 -0.25737436 Pairs 0.11836905 -0.49424861 -1.06688694 Total 1.16507720 -0.62448917 -0.67401250 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.81293338 Nuclear energy 119.67599834 Kinetic energy 191.77489107 One electron energy -491.80771135 Two electron energy 179.64476714 Virial quotient -1.00371297 Correlation energy -0.67401250 !RSPT2 STATE 2.4 Energy -192.486945877900 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.66417364 Dipole moment /Debye 0.00000000 0.00000000 1.68805043 !RSPT expec <2.4|H|2.4> -192.421855323496 Correlation energy -0.70944110 !RSPT3 STATE 2.4 Energy -192.522374484542 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 232.63 32.01 31.73 34.82 32.89 31.37 38.22 6.18 25.25 0.01 REAL TIME * 247.51 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -192.522374484542 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -192.52237448 -192.63936656 -192.80744441 -192.52631385 -192.64131146 -192.80846770 -191.81293338 ********************************************************************************************************************************** Molpro calculation terminated