Working directory : /state/partition1/1203738/molpro.6lAVxnElW0/ Global scratch directory : /state/partition1/1203738/molpro.6lAVxnElW0/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1203738/molpro.6lAVxnElW0/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 1A'',2A'',3A'' calculation memory,2000,m file,2,acrolein_sa4cas6_avtz_3as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C -1.11645072 -0.68348783 0.00000000 C 1.20647847 0.83714564 0.00000000 C 3.46831059 -0.28872636 0.00000000 O -3.23666415 0.19187203 0.00000000 H -0.80613858 -2.74747338 0.00000000 H 0.98699813 2.86613511 0.00000000 H 5.20930864 0.77443560 0.00000000 H 3.60951559 -2.33000749 0.00000000} BASIS=AVTZ INT {MULTI occ,13,5 closed,12,0 wf,30,1,0 wf,30,2,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,2,2} {RS3,shift=0.3 wf,30,2,2 state,1,2} {RS3,shift=0.3 wf,30,2,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,2,2} {RS3,shift=0.3,ipea=0.25 wf,30,2,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,2,2 state,1,3} 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 * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 1A'',2A'',3A'' calcu 64 bit serial version DATE: 12-Mar-22 TIME: 22:51:35 ********************************************************************************************************************************** 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 acrolein_sa4cas6_avtz_3as.wfu assigned. Implementation=df Size= 35.78 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 1.47962598 _DMY_SCF = -0.34555898 _DMZ_SCF = 0.00000000 _HOMO = 2.20000000 _EHOMO = -0.40189805 _LUMO = 14.10000000 _ELUMO = 0.02442381 _ENERGC = -191.24925605 _ENERGU = -191.18936009 _ENERGY = -191.25261494 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -190.71317375 _ENUC = 103.18865130 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2144.20000000 _STATUS = -1.00000000 _TROV = 1.00000000 _HMAT = -191.16984579 _VERSION = 0.20190010D+07 _DATE = 11-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ACROLEIN/molpro.xml _PGROUP = Cs _TIME = 22:06:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -9.15602171 -9.15602171 -9.15602171 -9.15602171 _DMY_CC(1:4) = 0.65387398 0.65387398 0.65387398 0.65387398 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062 _DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.02 REAL TIME * 0.23 SEC DISK USED * 47.26 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.116450720 -0.683487830 0.000000000 2 C 6.00 1.206478470 0.837145640 0.000000000 3 C 6.00 3.468310590 -0.288726360 0.000000000 4 O 8.00 -3.236664150 0.191872030 0.000000000 5 H 1.00 -0.806138580 -2.747473380 0.000000000 6 H 1.00 0.986998130 2.866135110 0.000000000 7 H 1.00 5.209308640 0.774435600 0.000000000 8 H 1.00 3.609515590 -2.330007490 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786 ( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497) 3-7 2.039947932 3-8 2.046159208 ( 1.079493957) ( 1.082780823) Bond angles 1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093 2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691 7-3-8 117.45372679 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 332 NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" ) NUCLEAR REPULSION ENERGY 103.18865130 Eigenvalues of metric 1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04 2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-02 0.698E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1909.195 MB (compressed) written to integral file ( 57.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.44 SEC, REAL TIME: 6.57 SEC SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.67 SEC, REAL TIME: 5.09 SEC FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1714.30 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 24.54 24.40 0.02 REAL TIME * 30.08 SEC DISK USED * 5.94 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: 12 ( 12 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 100 (200 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2 Number of states: 3 Number of CSFs: 99 (125 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 2670 ( 12 closed/active, 2052 closed/virtual, 0 active/active, 606 active/virtual ) Total number of variables: 3245 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 2 4 0 -190.71317375 -190.71317375 -0.00000000 0.00000000 0.00000000 0.00000000 0.20E-10 5.09 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-11) Final energy: -190.71317375 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99836 2.1 2.00000 0.00000 1 1 s 1.00066 3.1 2.00000 0.00000 2 1 s 0.99611 4.1 2.00000 0.00000 3 1 s 0.99620 5.1 2.00000 0.00000 1 2 s 0.40492 4 2 s 0.83270 6.1 2.00000 0.00000 1 2 s 0.26162 2 2 s 0.64521 3 2 s 0.54052 7.1 2.00000 0.00000 1 2 s -0.55775 2 1 px 0.31986 3 2 s 0.50715 4 2 s 0.33645 4 1 px -0.25713 5 1 s -0.27749 7 1 s 0.28300 8.1 2.00000 0.00000 1 2 s -0.28921 1 1 py 0.27637 2 2 s 0.43215 3 2 s -0.30818 5 1 s -0.36473 6 1 s 0.40647 8 1 s -0.30808 9.1 2.00000 0.00000 1 1 px -0.41851 1 1 py 0.30252 2 1 py 0.25346 4 1 px 0.60715 5 1 s -0.33320 10.1 2.00000 0.00000 1 1 py 0.46795 2 1 px -0.40476 3 1 py -0.42424 5 1 s -0.41344 8 1 s 0.44401 8 3 s -0.25607 11.1 2.00000 0.00000 2 1 px 0.39316 2 1 py -0.33745 3 1 px -0.61016 6 1 s -0.32046 7 1 s -0.52247 12.1 2.00000 0.00000 2 1 py -0.42196 3 1 py 0.48479 6 1 s -0.51469 6 3 s 0.25515 7 1 s 0.42668 8 1 s -0.53263 13.1 1.00000 0.00000 4 1 px 0.35924 4 1 py 0.87043 5 1 s 0.28085 6 3 s 0.34702 7 3 s -0.25334 1.2 1.00000 0.00000 1 1 pz 0.42242 4 1 pz 0.79640 2.2 1.00000 0.00000 2 1 pz 0.59751 3 1 pz 0.51341 4 1 pz -0.28520 3.2 1.00000 0.00000 1 1 pz -0.63177 3 1 pz 0.58490 4 1 pz 0.44935 4.2 1.00000 0.00000 1 4 pz 1.38595 2 1 pz -0.27375 2 4 pz -0.53154 3 4 pz 0.54431 4 4 pz -0.25567 5.2 1.00000 0.00000 1 1 pz 0.62923 1 4 pz -0.31771 2 1 pz -0.69664 3 1 pz 0.54311 4 1 pz -0.27694 CI Coefficients of symmetry 1 ============================= 2 22000 0.87159820 2 b2a00 0.20963076 2 a2b00 -0.20963076 2 2ab00 0.18422602 2 2ba00 -0.18422602 2 02200 -0.11841049 2 20b0a 0.09573224 2 20a0b -0.09573224 2 20002 -0.09550989 2 b200a -0.07930513 2 a200b 0.07930513 2 20200 -0.07739636 2 02a0b 0.06614523 2 02b0a -0.06614523 Energy: -190.87657113 CI Coefficients of symmetry 2 ============================= a 22a00 0.95136734 0.03769861 0.00175679 a 220a0 -0.01601478 0.36291583 0.90134492 a 2200a -0.14993306 0.61018191 -0.25783382 a 2a200 0.06913318 0.59462865 -0.25250979 a 2a002 -0.00887105 -0.20859765 0.05148404 a 2ba0a 0.09314961 0.15852754 -0.04510948 a 2ab0a -0.15059156 -0.11602372 0.04676524 a 2020a 0.07277308 -0.14067412 0.05086238 a 20a02 -0.12066801 0.01918155 -0.00946301 a 202a0 0.01488383 -0.08422608 -0.11859199 a 200a2 -0.00179613 -0.00838502 -0.08660566 a a2200 -0.05266720 0.06925958 -0.04696330 a 2baa0 0.01771621 0.06561607 0.03880664 a 2a0ab -0.00714649 -0.06418201 -0.00068618 a 20aab -0.03325786 0.01453291 0.06054802 a 20baa -0.00417736 -0.01301714 -0.06050977 a 2aa0b 0.05921685 0.00442841 -0.01709107 a 2a0ba 0.00806796 0.05884821 -0.00058599 a ba20a -0.00701198 -0.05817585 0.02084571 a 022a0 0.00052404 -0.01823789 -0.05505476 Energy: -190.75717553 -190.63133681 -190.58761153 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -190.876571133213 Nuclear energy 103.18865130 Kinetic energy 191.15735442 One electron energy -463.74027389 Two electron energy 169.67505146 Virial ratio 1.99853114 !MCSCF STATE 1.1 Dipole moment 1.11831216 -0.26809346 0.00000000 Dipole moment /Debye 2.84227982 -0.68138097 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -190.757175526116 Nuclear energy 103.18865130 Kinetic energy 191.07471089 One electron energy -463.27026773 Two electron energy 169.32444090 Virial ratio 1.99833816 !MCSCF STATE 1.2 Dipole moment 0.29248696 -0.19142754 0.00000000 Dipole moment /Debye 0.74337902 -0.48652840 0.00000000 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -190.631336814555 Nuclear energy 103.18865130 Kinetic energy 191.22737799 One electron energy -462.85031357 Two electron energy 169.03032546 Virial ratio 1.99688308 !MCSCF STATE 2.2 Dipole moment 0.32194903 -0.11393751 0.00000000 Dipole moment /Debye 0.81825921 -0.28958130 0.00000000 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -190.587611526237 Nuclear energy 103.18865130 Kinetic energy 189.70799296 One electron energy -458.20293720 Two electron energy 164.42667437 Virial ratio 2.00463670 !MCSCF STATE 3.2 Dipole moment 0.43117810 0.80841101 0.00000000 Dipole moment /Debye 1.09587363 2.05464126 0.00000000 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> 1.118312159967 au = 2.842279819528 Debye !MCSCF expec <1.2|DMX|1.2> 0.292486963588 au = 0.743379016915 Debye !MCSCF expec <2.2|DMX|2.2> 0.321949026706 au = 0.818259207295 Debye !MCSCF expec <3.2|DMX|3.2> 0.431178097899 au = 1.095873630058 Debye !MCSCF expec <1.1|DMY|1.1> -0.268093459355 au = -0.681380974429 Debye !MCSCF expec <1.2|DMY|1.2> -0.191427536065 au = -0.486528397112 Debye !MCSCF expec <2.2|DMY|2.2> -0.113937511107 au = -0.289581299479 Debye !MCSCF expec <3.2|DMY|3.2> 0.808411012860 au = 2.054641262065 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.67492 4 1 s 0.99836 2.1 2.00000 -11.33275 1 1 s 1.00066 3.1 2.00000 -11.26146 2 1 s 0.99611 4.1 2.00000 -11.25279 3 1 s 0.99620 5.1 2.00000 -1.47368 1 2 s 0.40492 4 2 s 0.83270 6.1 2.00000 -1.09085 1 2 s 0.26162 2 2 s 0.64521 3 2 s 0.54052 7.1 2.00000 -0.90224 1 2 s -0.55775 2 1 px 0.31986 3 2 s 0.50715 4 2 s 0.33645 4 1 px -0.25713 5 1 s -0.27749 7 1 s 0.28300 8.1 2.00000 -0.80237 1 2 s -0.28921 1 1 py 0.27637 2 2 s 0.43215 3 2 s -0.30818 5 1 s -0.36473 6 1 s 0.40647 8 1 s -0.30808 9.1 2.00000 -0.72656 1 1 px -0.41851 1 1 py 0.30252 2 1 py 0.25346 4 1 px 0.60715 5 1 s -0.33320 10.1 2.00000 -0.65947 1 1 py 0.46795 2 1 px -0.40476 3 1 py -0.42424 5 1 s -0.41344 8 1 s 0.44401 8 3 s -0.25607 11.1 2.00000 -0.62277 2 1 px 0.39316 2 1 py -0.33745 3 1 px -0.61016 6 1 s -0.32046 7 1 s -0.52247 12.1 2.00000 -0.55284 2 1 py -0.42196 3 1 py 0.48479 6 1 s -0.51469 6 3 s 0.25515 7 1 s 0.42668 8 1 s -0.53263 13.1 1.24980 -0.34933 4 1 px 0.35924 4 1 py 0.87043 5 1 s 0.28085 6 3 s 0.34702 7 3 s -0.25334 1.2 1.94871 -0.62933 1 1 pz 0.42242 4 1 pz 0.79640 2.2 1.77492 -0.38654 2 1 pz 0.59751 3 1 pz 0.51341 4 1 pz -0.28520 3.2 0.56403 -0.02067 1 1 pz -0.63177 3 1 pz 0.58490 4 1 pz 0.44935 4.2 0.25604 0.07367 1 4 pz 1.38595 2 1 pz -0.27375 2 4 pz -0.53154 3 4 pz 0.54431 4 4 pz -0.25567 5.2 0.20650 0.19886 1 1 pz 0.62923 1 4 pz -0.31771 2 1 pz -0.69664 3 1 pz 0.54311 4 1 pz -0.27694 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 22000 0.87159820 2 b2a00 0.20963076 2 a2b00 -0.20963076 2 2ab00 0.18422602 2 2ba00 -0.18422602 2 02200 -0.11841049 2 20a0b -0.09573224 2 20b0a 0.09573224 2 20002 -0.09550989 2 b200a -0.07930513 2 a200b 0.07930513 2 20200 -0.07739636 2 02a0b 0.06614523 2 02b0a -0.06614523 Energy: -190.87657113 CI Coefficients of symmetry 2 ============================= a 22a00 0.95136734 0.03769861 0.00175679 a 220a0 -0.01601478 0.36291583 0.90134492 a 2200a -0.14993306 0.61018191 -0.25783382 a 2a200 0.06913318 0.59462865 -0.25250979 a 2a002 -0.00887105 -0.20859765 0.05148404 a 2ba0a 0.09314961 0.15852754 -0.04510948 a 2ab0a -0.15059156 -0.11602372 0.04676524 a 2020a 0.07277308 -0.14067412 0.05086238 a 20a02 -0.12066801 0.01918155 -0.00946301 a 202a0 0.01488383 -0.08422608 -0.11859199 a 200a2 -0.00179613 -0.00838502 -0.08660566 a a2200 -0.05266720 0.06925958 -0.04696330 a 2baa0 0.01771621 0.06561607 0.03880664 a 2a0ab -0.00714649 -0.06418201 -0.00068618 a 20aab -0.03325786 0.01453291 0.06054802 a 20baa -0.00417736 -0.01301714 -0.06050977 a 2aa0b 0.05921685 0.00442841 -0.01709107 a 2a0ba 0.00806796 0.05884821 -0.00058599 a ba20a -0.00701198 -0.05817585 0.02084571 a 022a0 0.00052404 -0.01823789 -0.05505476 Energy: -190.75717553 -190.63133681 -190.58761153 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 33.74 9.19 24.40 0.02 REAL TIME * 40.15 SEC DISK USED * 5.94 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: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 90 conf 100 CSFs N elec internal: 4389 conf 8575 CSFs N-1 el internal: 5790 conf 18914 CSFs N-2 el internal: 4338 conf 19202 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.87657113 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 18914 Number of internal configurations: 4740 Number of singly external configurations: 2409498 Number of doubly external configurations: 3291666 Total number of contracted configurations: 5705904 Total number of uncontracted configurations: 347657202 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.85D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -15.53078456 Zeroth-order total energy: -116.28519330 First-order energy: -74.59137783 Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 367202 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 1.04642410 -0.01392723 -190.89049836 -0.01392723 -0.62981725 0.46D-01 0.12D+00 2.51 2 1 1 1.16339916 -0.66819812 -191.54476925 -0.65427089 0.00373798 0.69D-03 0.25D-03 7.25 3 1 1 1.15993839 -0.66894043 -191.54551157 -0.00074232 -0.00127187 0.23D-04 0.47D-05 12.01 4 1 1 1.16016085 -0.66904798 -191.54561911 -0.00010755 0.00014752 0.11D-05 0.17D-06 16.76 5 1 1 1.16015379 -0.66904744 -191.54561858 0.00000054 -0.00003571 0.59D-07 0.78D-08 21.50 6 1 1 1.16015438 -0.66904770 -191.54561883 -0.00000025 0.00000623 0.37D-08 0.42D-09 26.21 Energies without level shift correction: 6 1 1 1.16015438 -0.62100138 -191.49757252 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00309669 0.00141387 Space S -0.10832916 0.04266264 Space P -0.50957553 0.11607787 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 5.7% 3.4% P 0.4% 78.1% 2.7% Initialization: 7.5% Other: 1.2% Total CPU: 26.2 seconds ===================================== gnormi= 1.00141387 gnorms= 0.04266264 gnormp= 0.11607787 gnorm= 1.16015438 ecorri= -0.00309669 ecorrs= -0.10832916 ecorrp= -0.50957553 ecorr= -0.66904770 Reference coefficients greater than 0.0500000 ============================================= 22222222222000 0.8715982 222222222/2\00 -0.2964627 2222222222/\00 0.2605350 22222222220/0\ -0.1353861 22222222202200 -0.1184103 222222222/200\ 0.1121544 22222222220002 -0.0955096 22222222202/0\ 0.0935432 22222222220200 -0.0773967 222222222//\0\ 0.0508657 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 0.00141387 -0.00309669 0.66237335 Singles 0.04266264 -0.10832792 -0.23341964 Pairs 0.11607787 -0.50957511 -1.09800140 Total 1.16015438 -0.62099972 -0.66904770 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.87657113 Nuclear energy 103.18865130 Kinetic energy 191.21579130 One electron energy -462.95689806 Two electron energy 168.22262794 Virial quotient -1.00172490 Correlation energy -0.66904770 !RSPT2 STATE 1.1 Energy -191.545618829902 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 1.01670014 -0.23836206 0.00000000 Dipole moment /Debye 2.58402475 -0.60581624 0.00000000 !RSPT expec <1.1|H|1.1> -191.469399142212 Correlation energy -0.68777115 !RSPT3 STATE 1.1 Energy -191.564342284359 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 104.27 70.54 9.19 24.40 0.02 REAL TIME * 112.88 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -15.29231243 Zeroth-order total energy: -116.04672117 First-order energy: -74.71045435 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 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 1.04820558 -0.01446168 -190.77163720 -0.01446168 -0.62694400 0.48D-01 0.12D+00 0.87 2 1 1 1.16956536 -0.67294216 -191.43011769 -0.65848049 0.00224383 0.25D-03 0.13D-03 7.27 3 1 1 1.16620372 -0.67261455 -191.42979007 0.00032762 -0.00041582 0.32D-05 0.79D-06 13.60 4 1 1 1.16636554 -0.67266854 -191.42984407 -0.00005400 0.00002360 0.64D-07 0.14D-07 19.94 5 1 1 1.16635756 -0.67266624 -191.42984177 0.00000230 -0.00000391 0.17D-08 0.26D-09 26.27 6 1 1 1.16635866 -0.67266656 -191.42984209 -0.00000032 0.00000034 0.57D-10 0.80D-11 32.57 7 1 1 1.16635859 -0.67266654 -191.42984207 0.00000002 -0.00000006 0.19D-11 0.24D-12 38.88 Energies without level shift correction: 7 1 1 1.16635859 -0.62275897 -191.37993449 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00385028 0.00266485 Space S -0.11240223 0.04598874 Space P -0.50650646 0.11770500 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 5.1% 5.1% P 0.2% 85.0% 2.0% Initialization: 0.6% Other: 1.1% Total CPU: 38.9 seconds ===================================== gnormi= 1.00266485 gnorms= 0.04598874 gnormp= 0.11770500 gnorm= 1.16635859 ecorri= -0.00385028 ecorrs= -0.11240223 ecorrp= -0.50650646 ecorr= -0.67266654 Reference coefficients greater than 0.0500000 ============================================= 22222222/22/00 0.9513673 22222222/2/\0/ -0.1602611 22222222/2200/ -0.1499332 22222222/20/02 -0.1206681 22222222/2020/ 0.0727731 22222222/2/200 0.0691331 22222222/2//0\ 0.0683777 22222222/2\/0/ 0.0671217 22222222//2200 -0.0526672 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00266485 -0.00385028 0.66434888 Singles 0.04598874 -0.11240223 -0.24282017 Pairs 0.11770500 -0.50650646 -1.09419525 Total 1.16635859 -0.62275897 -0.67266654 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.75717553 Nuclear energy 103.18865130 Kinetic energy 191.36850117 One electron energy -462.65990733 Two electron energy 168.04141396 Virial quotient -1.00032054 Correlation energy -0.67266654 !RSPT2 STATE 1.2 Energy -191.429842068977 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.28016617 -0.19579623 0.00000000 Dipole moment /Debye 0.71206473 -0.49763178 0.00000000 !RSPT expec <1.2|H|1.2> -191.342121959089 Correlation energy -0.68225731 !RSPT3 STATE 1.2 Energy -191.439432835569 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 199.83 95.56 70.54 9.19 24.40 0.02 REAL TIME * 211.24 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -190.63133681 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.88D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -15.12892669 Zeroth-order total energy: -115.88333544 First-order energy: -74.74800138 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 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 1.05961994 -0.01788598 -190.64922280 -0.01788598 -0.63235772 0.60D-01 0.12D+00 1.42 2 1 2 1.18471701 -0.68564789 -191.31698471 -0.66776191 0.00106799 0.48D-03 0.16D-03 7.78 3 1 2 1.18338895 -0.68608118 -191.31741799 -0.00043329 -0.00058280 0.60D-04 0.20D-05 14.10 4 1 2 1.18351116 -0.68613896 -191.31747578 -0.00005778 0.00002351 0.27D-05 0.40D-06 20.44 5 1 2 1.18364012 -0.68617931 -191.31751612 -0.00004034 -0.00001973 0.76D-06 0.13D-07 26.77 6 1 2 1.18363543 -0.68617808 -191.31751489 0.00000123 0.00000144 0.41D-07 0.49D-08 33.08 7 1 2 1.18365079 -0.68618272 -191.31751954 -0.00000465 -0.00000172 0.12D-07 0.20D-09 39.37 8 1 2 1.18364985 -0.68618242 -191.31751924 0.00000030 0.00000017 0.70D-09 0.75D-10 45.66 9 1 2 1.18365174 -0.68618299 -191.31751980 -0.00000057 -0.00000020 0.19D-09 0.36D-11 51.95 Energies without level shift correction: 9 1 2 1.18365174 -0.63108747 -191.26242428 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00414688 0.00359993 Space S -0.11714069 0.05947751 Space P -0.50979990 0.12057430 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 5.0% 5.1% P 0.2% 84.4% 1.9% Initialization: 0.5% Other: 1.2% Total CPU: 51.9 seconds ===================================== gnormi= 1.00359993 gnorms= 0.05947751 gnormp= 0.12057430 gnorm= 1.18365174 ecorri= -0.00414688 ecorrs= -0.11714069 ecorrp= -0.50979990 ecorr= -0.68618299 Reference coefficients greater than 0.0500000 ============================================= 22222222/2200/ 0.6101808 22222222/2/200 0.5946276 22222222/220/0 0.3629199 22222222/2/002 -0.2085972 22222222/2\/0/ 0.1452818 22222222/2020/ -0.1406737 22222222/2/\0/ -0.1402913 22222222/202/0 -0.0842271 22222222/2/0/\ -0.0741107 22222222//2200 0.0692594 22222222/2\//0 0.0622469 22222222//\20/ 0.0506592 22222222/2/\/0 -0.0501891 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222222/22000 7.2 -0.0693943 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00359993 -0.00414687 0.67716518 Singles 0.05947751 -0.11714069 -0.25473473 Pairs 0.12057430 -0.50979991 -1.10861344 Total 1.18365174 -0.63108747 -0.68618299 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.63133681 Nuclear energy 103.18865130 Kinetic energy 191.51165756 One electron energy -462.21102636 Two electron energy 167.70485526 Virial quotient -0.99898629 Correlation energy -0.68618299 !RSPT2 STATE 2.2 Energy -191.317519804583 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.27390190 -0.06648563 0.00000000 Dipole moment /Debye 0.69614358 -0.16897856 0.00000000 !RSPT expec <2.2|H|2.2> -191.212666919354 Correlation energy -0.68809239 !RSPT3 STATE 2.2 Energy -191.319429208446 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 308.54 108.70 95.56 70.54 9.19 24.40 0.02 REAL TIME * 322.21 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -190.58761153 2 -190.63133681 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -18.29834609 Zeroth-order total energy: -119.05275483 First-order energy: -71.53485669 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.05646665 -0.01694000 -190.60455152 -0.01694000 -0.59554371 0.56D-01 0.10D+00 1.77 2 1 3 1.16507281 -0.66238818 -191.24999971 -0.64544819 -0.00152945 0.24D-03 0.13D-03 8.16 3 1 3 1.17038599 -0.66484007 -191.25245160 -0.00245189 -0.00035222 0.35D-05 0.73D-06 14.53 4 1 3 1.17066530 -0.66493006 -191.25254159 -0.00008999 -0.00000940 0.25D-06 0.11D-07 20.93 5 1 3 1.17068503 -0.66493614 -191.25254767 -0.00000608 -0.00000395 0.81D-08 0.13D-08 27.29 6 1 3 1.17068698 -0.66493673 -191.25254826 -0.00000059 -0.00000013 0.12D-08 0.29D-10 33.70 7 1 3 1.17068747 -0.66493688 -191.25254841 -0.00000015 -0.00000012 0.41D-10 0.69D-11 40.07 Energies without level shift correction: 7 1 3 1.17068747 -0.61373064 -191.20134217 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00709424 0.00454882 Space S -0.13722815 0.05746986 Space P -0.46940824 0.10866879 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 4.9% 5.0% P 0.2% 83.1% 1.9% Initialization: 0.6% Other: 1.1% Total CPU: 40.1 seconds ===================================== gnormi= 1.00454882 gnorms= 0.05746986 gnormp= 0.10866879 gnorm= 1.17068747 ecorri= -0.00709424 ecorrs= -0.13722815 ecorrp= -0.46940824 ecorr= -0.66493688 Reference coefficients greater than 0.0500000 ============================================= 22222222/220/0 0.9013449 22222222/2200/ -0.2578336 22222222/2/200 -0.2525100 22222222/202/0 -0.1185922 22222222/200/2 -0.0866057 22222222/20//\ 0.0699148 22222222/022/0 -0.0550544 22222222/2/002 0.0514843 22222222/2020/ 0.0508621 22222222/2/\0/ 0.0502982 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00454882 -0.00709424 0.64956455 Singles 0.05746986 -0.13722814 -0.29735539 Pairs 0.10866879 -0.46940822 -1.01714605 Total 1.17068747 -0.61373060 -0.66493688 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.58761153 Nuclear energy 103.18865130 Kinetic energy 190.70332553 One electron energy -458.72193297 Two electron energy 164.28073326 Virial quotient -1.00287999 Correlation energy -0.66493688 !RSPT2 STATE 3.2 Energy -191.252548408274 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment 0.52825002 0.77289619 0.00000000 Dipole moment /Debye 1.34258968 1.96437751 0.00000000 !RSPT expec <3.2|H|3.2> -191.167545682931 Correlation energy -0.67892168 !RSPT3 STATE 3.2 Energy -191.266533202076 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 405.51 96.97 108.70 95.56 70.54 9.19 24.40 0.02 REAL TIME * 421.67 SEC DISK USED * 5.94 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: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 90 conf 100 CSFs N elec internal: 4389 conf 8575 CSFs N-1 el internal: 5790 conf 18914 CSFs N-2 el internal: 4338 conf 19202 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.87657113 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 18914 Number of internal configurations: 4740 Number of singly external configurations: 2409498 Number of doubly external configurations: 3291666 Total number of contracted configurations: 5705904 Total number of uncontracted configurations: 347657202 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.85D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -10.17464691 Zeroth-order total energy: -110.92905565 First-order energy: -79.94751549 Diagonal Coupling coefficients finished. Storage: 1895220 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 367202 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 1.04018484 -0.01205545 -190.88862659 -0.01205545 -0.62252358 0.40D-01 0.12D+00 0.77 2 1 1 1.15782861 -0.66061648 -191.53718761 -0.64856102 0.00280362 0.45D-03 0.21D-03 5.55 3 1 1 1.15428427 -0.66104371 -191.53761484 -0.00042723 -0.00099702 0.11D-04 0.30D-05 10.32 4 1 1 1.15453246 -0.66114400 -191.53771513 -0.00010029 0.00008938 0.38D-06 0.77D-07 15.07 5 1 1 1.15451989 -0.66114097 -191.53771210 0.00000303 -0.00002147 0.15D-07 0.27D-08 19.81 6 1 1 1.15452182 -0.66114157 -191.53771271 -0.00000060 0.00000297 0.68D-09 0.10D-09 24.59 7 1 1 1.15452179 -0.66114157 -191.53771270 0.00000001 -0.00000067 0.32D-10 0.47D-11 29.33 Energies without level shift correction: 7 1 1 1.15452179 -0.61478503 -191.49135616 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00298625 0.00130861 Space S -0.10346988 0.03792966 Space P -0.50832890 0.11528352 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 6.0% 3.6% P 0.3% 84.1% 2.9% Initialization: 0.9% Other: 1.3% Total CPU: 29.3 seconds ===================================== gnormi= 1.00130861 gnorms= 0.03792966 gnormp= 0.11528352 gnorm= 1.15452179 ecorri= -0.00298625 ecorrs= -0.10346988 ecorrp= -0.50832890 ecorr= -0.66114157 Reference coefficients greater than 0.0500000 ============================================= 22222222222000 0.8715982 222222222/2\00 -0.2964627 2222222222/\00 0.2605350 22222222220/0\ -0.1353861 22222222202200 -0.1184103 222222222/200\ 0.1121544 22222222220002 -0.0955096 22222222202/0\ 0.0935432 22222222220200 -0.0773967 222222222//\0\ 0.0508657 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 0.00130861 -0.00298625 0.65471884 Singles 0.03792966 -0.10346996 -0.22254369 Pairs 0.11528352 -0.50832893 -1.09331672 Total 1.15452179 -0.61478515 -0.66114157 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.87657113 Nuclear energy 103.18865130 Kinetic energy 191.26763244 One electron energy -463.03702796 Two electron energy 168.31066396 Virial quotient -1.00141205 Correlation energy -0.66114157 !RSPT2 STATE 1.1 Energy -191.537712698469 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 1.03535331 -0.24634326 0.00000000 Dipole moment /Debye 2.63143327 -0.62610110 0.00000000 !RSPT expec <1.1|H|1.1> -191.470857811931 Correlation energy -0.68611699 !RSPT3 STATE 1.1 Energy -191.562688128117 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 479.12 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02 REAL TIME * 497.35 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -10.09113260 Zeroth-order total energy: -110.84554134 First-order energy: -79.91163418 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 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 1.04157247 -0.01247174 -190.76964727 -0.01247174 -0.61692347 0.42D-01 0.12D+00 0.85 2 1 1 1.16061620 -0.66044357 -191.41761910 -0.64797183 0.00191481 0.15D-03 0.10D-03 7.16 3 1 1 1.15735033 -0.66002609 -191.41720162 0.00041748 -0.00033065 0.14D-05 0.47D-06 13.47 4 1 1 1.15749385 -0.66007250 -191.41724803 -0.00004641 0.00001575 0.14D-07 0.58D-08 19.85 5 1 1 1.15748690 -0.66007045 -191.41724598 0.00000205 -0.00000227 0.22D-09 0.56D-10 26.23 6 1 1 1.15748770 -0.66007069 -191.41724622 -0.00000024 0.00000016 0.32D-11 0.11D-11 32.60 7 1 1 1.15748765 -0.66007068 -191.41724620 0.00000002 -0.00000002 0.62D-13 0.13D-13 38.94 Energies without level shift correction: 7 1 1 1.15748765 -0.61282438 -191.36999991 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00341065 0.00199187 Space S -0.10636290 0.03994583 Space P -0.50305083 0.11554995 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 5.1% 5.1% P 0.2% 85.0% 2.0% Initialization: 0.6% Other: 1.1% Total CPU: 38.9 seconds ===================================== gnormi= 1.00199187 gnorms= 0.03994583 gnormp= 0.11554995 gnorm= 1.15748765 ecorri= -0.00341065 ecorrs= -0.10636290 ecorrp= -0.50305083 ecorr= -0.66007068 Reference coefficients greater than 0.0500000 ============================================= 22222222/22/00 0.9513673 22222222/2/\0/ -0.1602611 22222222/2200/ -0.1499332 22222222/20/02 -0.1206681 22222222/2020/ 0.0727731 22222222/2/200 0.0691331 22222222/2//0\ 0.0683777 22222222/2\/0/ 0.0671217 22222222//2200 -0.0526672 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00199187 -0.00341065 0.65272348 Singles 0.03994583 -0.10636291 -0.22912612 Pairs 0.11554995 -0.50305083 -1.08366804 Total 1.15748765 -0.61282438 -0.66007068 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.75717553 Nuclear energy 103.18865130 Kinetic energy 191.38048057 One electron energy -462.71518838 Two electron energy 168.10929088 Virial quotient -1.00019211 Correlation energy -0.66007068 !RSPT2 STATE 1.2 Energy -191.417246202550 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.28191834 -0.19587134 0.00000000 Dipole moment /Debye 0.71651800 -0.49782267 0.00000000 !RSPT expec <1.2|H|1.2> -191.345411145136 Correlation energy -0.68087547 !RSPT3 STATE 1.2 Energy -191.438050994296 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 574.74 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02 REAL TIME * 595.26 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -190.63133681 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.88D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -10.10936170 Zeroth-order total energy: -110.86377044 First-order energy: -79.76756637 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 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 1.04245783 -0.01273735 -190.64407416 -0.01273735 -0.61546898 0.42D-01 0.12D+00 1.43 2 1 2 1.16295603 -0.66227938 -191.29361620 -0.64954203 0.00081380 0.17D-03 0.80D-04 7.73 3 1 2 1.16051716 -0.66205429 -191.29339111 0.00022509 -0.00031127 0.18D-05 0.54D-06 14.03 4 1 2 1.16064137 -0.66209526 -191.29343208 -0.00004097 0.00000825 0.29D-07 0.76D-08 20.44 5 1 2 1.16063828 -0.66209439 -191.29343121 0.00000087 -0.00000262 0.70D-09 0.13D-09 26.88 6 1 2 1.16063912 -0.66209464 -191.29343145 -0.00000025 0.00000011 0.17D-10 0.35D-11 33.36 Energies without level shift correction: 6 1 2 1.16063912 -0.61390290 -191.24523972 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00340438 0.00214506 Space S -0.10645755 0.04183976 Space P -0.50404098 0.11665431 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 5.1% 5.0% P 0.2% 83.1% 2.0% Initialization: 0.7% Other: 1.1% Total CPU: 33.4 seconds ===================================== gnormi= 1.00214506 gnorms= 0.04183976 gnormp= 0.11665431 gnorm= 1.16063912 ecorri= -0.00340438 ecorrs= -0.10645755 ecorrp= -0.50404098 ecorr= -0.66209464 Reference coefficients greater than 0.0500000 ============================================= 22222222/2200/ 0.6101808 22222222/2/200 0.5946276 22222222/220/0 0.3629199 22222222/2/002 -0.2085972 22222222/2\/0/ 0.1452818 22222222/2020/ -0.1406737 22222222/2/\0/ -0.1402913 22222222/202/0 -0.0842271 22222222/2/0/\ -0.0741107 22222222//2200 0.0692594 22222222/2\//0 0.0622469 22222222//\20/ 0.0506592 22222222/2/\/0 -0.0501891 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00214506 -0.00340438 0.65475133 Singles 0.04183976 -0.10645751 -0.22962901 Pairs 0.11665431 -0.50404096 -1.08721696 Total 1.16063912 -0.61390285 -0.66209464 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.63133681 Nuclear energy 103.18865130 Kinetic energy 191.55221965 One electron energy -462.33664607 Two electron energy 167.85456332 Virial quotient -0.99864899 Correlation energy -0.66209464 !RSPT2 STATE 2.2 Energy -191.293431453594 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.30097279 -0.09310651 0.00000000 Dipole moment /Debye 0.76494641 -0.23663766 0.00000000 !RSPT expec <2.2|H|2.2> -191.220274877562 Correlation energy -0.68354452 !RSPT3 STATE 2.2 Energy -191.314881329685 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 665.32 90.58 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40 0.02 REAL TIME * 688.10 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 51 conf 99 CSFs N elec internal: 3749 conf 11561 CSFs N-1 el internal: 4710 conf 27614 CSFs N-2 el internal: 2679 conf 34343 CSFs Number of electrons in valence space: 22 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 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 1 5 ) Number of external orbitals: 258 ( 171 87 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -190.58761153 2 -190.63133681 1 -190.75717553 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 27614 Number of internal configurations: 5891 Number of singly external configurations: 3382614 Number of doubly external configurations: 3273132 Total number of contracted configurations: 6661637 Total number of uncontracted configurations: 621158162 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94306004 Zeroth-order valence energy: -13.15396528 Zeroth-order total energy: -113.90837402 First-order energy: -76.67923751 Diagonal Coupling coefficients finished. Storage: 1961562 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 446482 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.04863576 -0.01459073 -190.60220225 -0.01459073 -0.58582227 0.49D-01 0.10D+00 1.77 2 1 3 1.15468796 -0.64901919 -191.23663071 -0.63442846 -0.00152016 0.15D-03 0.12D-03 8.14 3 1 3 1.15974486 -0.65128922 -191.23890075 -0.00227004 -0.00027203 0.11D-05 0.44D-06 14.53 4 1 3 1.16000169 -0.65136985 -191.23898137 -0.00008063 -0.00000885 0.17D-07 0.33D-08 20.93 5 1 3 1.16001481 -0.65137382 -191.23898535 -0.00000397 -0.00000186 0.30D-09 0.57D-10 27.31 6 1 3 1.16001590 -0.65137415 -191.23898568 -0.00000033 -0.00000009 0.77D-11 0.98D-12 33.71 7 1 3 1.16001600 -0.65137418 -191.23898570 -0.00000003 -0.00000002 0.17D-12 0.31D-13 40.06 Energies without level shift correction: 7 1 3 1.16001600 -0.60336938 -191.19098091 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00649665 0.00365160 Space S -0.13009254 0.04965395 Space P -0.46678019 0.10671044 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 4.9% 5.0% P 0.2% 83.1% 2.0% Initialization: 0.6% Other: 1.1% Total CPU: 40.1 seconds ===================================== gnormi= 1.00365160 gnorms= 0.04965395 gnormp= 0.10671044 gnorm= 1.16001600 ecorri= -0.00649665 ecorrs= -0.13009254 ecorrp= -0.46678019 ecorr= -0.65137418 Reference coefficients greater than 0.0500000 ============================================= 22222222/220/0 0.9013449 22222222/2200/ -0.2578336 22222222/2/200 -0.2525100 22222222/202/0 -0.1185922 22222222/200/2 -0.0866057 22222222/20//\ 0.0699148 22222222/022/0 -0.0550544 22222222/2/002 0.0514843 22222222/2020/ 0.0508621 22222222/2/\0/ 0.0502982 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00365160 -0.00649665 0.63734708 Singles 0.04965395 -0.13009254 -0.28088572 Pairs 0.10671044 -0.46678016 -1.00783554 Total 1.16001600 -0.60336935 -0.65137418 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.58761153 Nuclear energy 103.18865130 Kinetic energy 190.62344230 One electron energy -458.60440347 Two electron energy 164.17676647 Virial quotient -1.00322911 Correlation energy -0.65137418 !RSPT2 STATE 3.2 Energy -191.238985704414 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment 0.51166744 0.78902996 0.00000000 Dipole moment /Debye 1.30044372 2.00538276 0.00000000 !RSPT expec <3.2|H|3.2> -191.170530358868 Correlation energy -0.67619517 !RSPT3 STATE 3.2 Energy -191.263806700842 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.62 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 35.78 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 762.16 96.84 90.58 95.62 73.61 96.97 108.70 95.56 70.54 9.19 24.40 REAL TIME * 787.35 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -191.263806700842 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -191.26380670 -191.31488133 -191.43805099 -191.56268813 -191.26653320 -191.31942921 -191.43943284 -191.56434228 ********************************************************************************************************************************** Molpro calculation terminated