Working directory : /state/partition1/1198720/molpro.fyOhCkiEXS/ Global scratch directory : /state/partition1/1198720/molpro.fyOhCkiEXS/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198720/molpro.fyOhCkiEXS/ id : irsamc Nodes nprocs compute-15-2.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation memory,2000,m file,2,propyn_sa3cas7_avtz_as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -0.78051115 0.00000000 -1.38900384 C -0.17873562 0.00000000 1.27825868 C 0.23763714 0.00000000 3.52644798 O 0.80143996 0.00000000 -3.04628328 H -2.80713069 0.00000000 -1.82768750 H 0.64026209 0.00000000 5.48853193} BASIS=AVTZ INT {MULTI occ,13,4 closed,10,0 wf,28,1,0 wf,28,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,2,0} {RS3,shift=0.3 wf,28,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.26 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation 64 bit serial version DATE: 09-Feb-22 TIME: 10:21:07 ********************************************************************************************************************************** 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 propyn_sa3cas7_avtz_as.wfu assigned. Implementation=df Size= 23.52 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 = 28.00000000 _PROGRAM = MULTI _DMX(1:3) = -0.59753582 -0.34120388 -0.46089320 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = 0.80497731 0.10590109 1.89099171 _DMX_SCF = -0.67487614 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.04000630 _HOMO = 2.20000000 _EHOMO = -0.42076703 _LUMO = 3.20000000 _ELUMO = 0.07875847 _ENERGY(1:3) = -189.70605050 -189.55908646 -189.46261380 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 88.88682942 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PROPYNAL/molpro.xml _PGROUP = Cs _TIME = 10:11:50 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = 0.88278284 0.88278284 0.88278284 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 0.08621572 0.08621572 0.08621572 _DMX_NUC(1:3) = -0.08500670 -0.08500670 -0.08500670 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -0.21520489 -0.21520489 -0.21520489 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.04187457 _TRDMY(1:3) = -0.01508943 -0.00874806 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.11707142 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.56 SEC DISK USED * 35.00 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 -0.780511150 0.000000000 -1.389003840 2 C 6.00 -0.178735620 0.000000000 1.278258680 3 C 6.00 0.237637140 0.000000000 3.526447980 4 O 8.00 0.801439960 0.000000000 -3.046283280 5 H 1.00 -2.807130690 0.000000000 -1.827687500 6 H 1.00 0.640262090 0.000000000 5.488531930 Bond lengths in Bohr (Angstrom) 1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867 ( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950) Bond angles 1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535 4-1-5 121.45397127 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" ) NUCLEAR REPULSION ENERGY 88.88682942 Eigenvalues of metric 1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03 2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 918.553 MB (compressed) written to integral file ( 55.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.49 SEC, REAL TIME: 2.21 SEC SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.62 SEC, REAL TIME: 2.06 SEC FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 816.22 500 700 610 900 950 970 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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 10.38 10.24 0.02 REAL TIME * 12.79 SEC DISK USED * 2.86 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: 10 ( 10 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 254 (617 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 236 (608 determinants, 1225 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: 2133 ( 30 closed/active, 1390 closed/virtual, 0 active/active, 713 active/virtual ) Total number of variables: 3966 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 15 46 0 -189.57591692 -189.57591692 -0.00000000 0.00003186 0.00000000 0.00000002 0.15E-05 2.12 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.80E-08) Final energy: -189.57591692 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99831 2.1 2.00000 0.00000 1 1 s 1.00052 3.1 2.00000 0.00000 2 1 s 0.98852 4.1 2.00000 0.00000 3 1 s 0.98878 5.1 2.00000 0.00000 1 2 s 0.42099 4 2 s 0.81517 6.1 2.00000 0.00000 2 2 s 0.69788 2 4 s -0.37579 2 5 s -0.25719 3 2 s 0.62107 3 1 pz -0.26346 7.1 2.00000 0.00000 1 2 s -0.59087 2 1 pz 0.43531 2 3 pz -0.35224 3 2 s 0.41490 3 4 s 0.26846 4 2 s 0.33187 5 1 s -0.32076 8.1 2.00000 0.00000 2 2 s 0.35664 3 2 s -0.33267 3 4 s -0.35709 3 1 pz -0.52277 5 1 s -0.27767 6 1 s -0.65531 6 3 s 0.37119 9.1 2.00000 0.00000 1 1 pz 0.49594 2 1 pz -0.49905 3 1 pz 0.41758 4 1 px 0.35392 5 1 s -0.35448 6 1 s 0.36110 10.1 2.00000 0.00000 1 1 px 0.58917 4 1 px -0.36207 4 1 pz 0.52458 5 1 s -0.51455 5 3 s 0.26359 11.1 1.00000 0.00000 4 1 px 0.65761 4 1 pz 0.60139 5 1 s 0.29454 12.1 1.00000 0.00000 2 1 px 0.59641 3 1 px 0.61225 13.1 1.00000 0.00000 2 1 px -0.89638 3 1 px 0.91133 1.2 1.00000 0.00000 1 1 py 0.36786 2 1 py 0.56172 3 1 py 0.47790 4 1 py 0.29330 2.2 1.00000 0.00000 1 1 py -0.37293 2 1 py 0.29375 3 1 py 0.38769 4 1 py -0.68110 3.2 1.00000 0.00000 1 1 py -0.59050 3 1 py 0.50165 4 1 py 0.57592 4.2 1.00000 0.00000 1 1 py 0.65569 2 1 py -0.81821 3 1 py 0.68073 4 1 py -0.40663 CI Coefficients of symmetry 1 ============================= 220 2200 0.94136655 220 2020 -0.15929834 202 2200 -0.12495541 220 baab -0.07190367 220 abba -0.07190367 220 0220 -0.07119206 220 0202 -0.06271336 220 abab 0.05370063 220 baba 0.05370063 Energy: -189.70605049 CI Coefficients of symmetry 2 ============================= 2a0 22b0 0.16127895 -0.62184721 2b0 22a0 -0.16127895 0.62184721 b20 22a0 0.60976594 0.15352940 a20 22b0 -0.60976594 -0.15352940 a20 2b20 -0.19309612 0.01540340 b20 2a20 0.19309612 -0.01540340 2a0 220b -0.02588182 -0.18238422 2b0 220a 0.02588182 0.18238422 2a0 2b20 0.03852186 0.16323787 2b0 2a20 -0.03852186 -0.16323787 a20 220b 0.15227536 -0.02658940 b20 220a -0.15227536 0.02658940 b02 22a0 -0.08619986 -0.00775719 a02 22b0 0.08619986 0.00775719 b20 a2ba -0.06925986 -0.00760105 a20 b2ab -0.06925986 -0.00760105 2a0 202b 0.00258416 0.05332132 2b0 202a -0.00258416 -0.05332132 Energy: -189.55908645 -189.46261382 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.706050485747 Nuclear energy 88.88682942 Kinetic energy 189.49486654 One electron energy -433.26440429 Two electron energy 154.67152439 Virial ratio 2.00111446 !MCSCF STATE 1.1 Dipole moment -0.59753580 0.00000000 0.80497728 Dipole moment /Debye -1.51868503 0.00000000 2.04591416 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -189.559086453974 Nuclear energy 88.88682942 Kinetic energy 189.58644425 One electron energy -432.88377789 Two electron energy 154.43786202 Virial ratio 1.99985570 !MCSCF STATE 1.2 Dipole moment -0.34120388 0.00000000 0.10590119 Dipole moment /Debye -0.86719694 0.00000000 0.26915634 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -189.462613816537 Nuclear energy 88.88682942 Kinetic energy 189.81043608 One electron energy -433.16347251 Two electron energy 154.81402928 Virial ratio 1.99816753 !MCSCF STATE 2.2 Dipole moment -0.46089316 0.00000000 1.89099171 Dipole moment /Debye -1.17139683 0.00000000 4.80610672 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|DMX|1.1> -0.597535798043 au = -1.518685033590 Debye !MCSCF expec <1.2|DMX|1.2> -0.341203875147 au = -0.867196944996 Debye !MCSCF expec <2.2|DMX|2.2> -0.460893156809 au = -1.171396829482 Debye !MCSCF expec <1.1|DMZ|1.1> 0.804977283663 au = 2.045914164612 Debye !MCSCF expec <1.2|DMZ|1.2> 0.105901187393 au = 0.269156339855 Debye !MCSCF expec <2.2|DMZ|2.2> 1.890991712877 au = 4.806106717613 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> -0.015089446866 au = -0.038351036367 Debye !MCSCF trans <1.1|DMY|2.2> -0.008748056236 au = -0.022233884769 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.60042 4 1 s 0.99831 2.1 2.00000 -11.31530 1 1 s 1.00052 3.1 2.00000 -11.26474 2 1 s 0.98852 4.1 2.00000 -11.25299 3 1 s 0.98878 5.1 2.00000 -1.41983 1 2 s 0.42099 4 2 s 0.81517 6.1 2.00000 -1.06699 2 2 s 0.69788 2 4 s -0.37579 2 5 s -0.25719 3 2 s 0.62107 3 1 pz -0.26346 7.1 2.00000 -0.90325 1 2 s -0.59087 2 1 pz 0.43531 2 3 pz -0.35224 3 2 s 0.41490 3 4 s 0.26846 4 2 s 0.33187 5 1 s -0.32076 8.1 2.00000 -0.74722 2 2 s 0.35664 3 2 s -0.33267 3 4 s -0.35709 3 1 pz -0.52277 5 1 s -0.27767 6 1 s -0.65531 6 3 s 0.37119 9.1 2.00000 -0.68617 1 1 pz 0.49594 2 1 pz -0.49905 3 1 pz 0.41758 4 1 px 0.35392 5 1 s -0.35447 6 1 s 0.36110 10.1 2.00000 -0.66764 1 1 px 0.58917 4 1 px -0.36207 4 1 pz 0.52458 5 1 s -0.51455 5 3 s 0.26359 11.1 1.66350 -0.40918 4 1 px 0.66382 4 1 pz 0.61501 5 1 s 0.28850 12.1 1.62202 -0.36367 2 1 px 0.60747 3 1 px 0.61591 13.1 0.05291 0.27414 2 1 px -0.89691 3 1 px 0.91147 1.2 1.92890 -0.56704 1 1 py 0.49154 4 1 py 0.68421 2.2 1.91921 -0.42863 2 1 py 0.58612 3 1 py 0.59076 4 1 py -0.36036 3.2 0.71875 -0.02583 1 1 py -0.60485 3 1 py 0.52282 4 1 py 0.53085 4.2 0.09472 0.31423 1 1 py 0.66661 2 1 py -0.81661 3 1 py 0.67145 4 1 py -0.40884 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 ============================= 220 2200 0.93257015 202 2200 -0.12634984 220 0220 -0.12491806 220 2020 -0.09706516 220 a2b0 -0.08344820 220 b2a0 0.08344820 220 2002 -0.06533540 220 2ab0 0.06420755 220 2ba0 -0.06420755 220 02ba -0.06295804 220 02ab 0.06295804 2ab 2b0a 0.05698437 2ba 2a0b 0.05698437 2ba 2ab0 0.05587223 2ab 2ba0 0.05587223 220 a20b 0.05025262 220 b20a -0.05025262 Energy: -189.70605049 CI Coefficients of symmetry 2 ============================= b20 22a0 0.62730991 0.10821501 a20 22b0 -0.62730991 -0.10821501 2a0 22b0 0.11873531 -0.62329764 2b0 22a0 -0.11873531 0.62329764 2b0 220a 0.01670644 0.17614684 2a0 220b -0.01670644 -0.17614684 b20 220a -0.16292650 0.01210914 a20 220b 0.16292650 -0.01210914 2b0 a220 0.01662837 0.15011902 2a0 b220 -0.01662837 -0.15011902 2a0 2b20 0.01080501 0.13023754 2b0 2a20 -0.01080501 -0.13023754 a20 2b20 -0.12673094 -0.01132344 b20 2a20 0.12673094 0.01132344 b20 a220 -0.10299264 0.02837575 a20 b220 0.10299264 -0.02837575 b02 22a0 -0.08836568 -0.00737156 a02 22b0 0.08836568 0.00737156 2a0 022b -0.00352836 0.05892299 2b0 022a 0.00352836 -0.05892299 b20 a2ba -0.05802511 -0.00348998 a20 b2ab -0.05802511 -0.00348998 22b 2a00 0.00255462 -0.05662798 22a 2b00 -0.00255462 0.05662798 b20 20a2 -0.05008824 -0.00785295 a20 20b2 0.05008824 0.00785295 Energy: -189.55908645 -189.46261382 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 14.19 3.81 10.24 0.02 REAL TIME * 16.92 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.36 sec, npass= 1 Memory used: 2.86 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.70605049 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -14.57259543 Zeroth-order total energy: -125.72949006 First-order energy: -63.97656043 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04459179 -0.01337754 -189.71942802 -0.01337754 -0.54953121 0.45D-01 0.95D-01 2.56 2 1 1 1.14000958 -0.59303796 -190.29908844 -0.57966042 0.00103302 0.18D-03 0.15D-03 4.87 3 1 1 1.13973952 -0.59381748 -190.29986796 -0.00077952 -0.00059360 0.25D-05 0.66D-06 7.17 4 1 1 1.13986456 -0.59386216 -190.29991264 -0.00004468 0.00001098 0.27D-07 0.15D-07 9.47 5 1 1 1.13986586 -0.59386265 -190.29991314 -0.00000050 -0.00000517 0.57D-09 0.16D-09 11.77 6 1 1 1.13986688 -0.59386294 -190.29991342 -0.00000028 0.00000012 0.10D-10 0.40D-11 14.07 Energies without level shift correction: 6 1 1 1.13986688 -0.55190287 -190.25795336 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00473601 0.00218860 Space S -0.12134138 0.04379551 Space P -0.42582548 0.09388277 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 9.9% 6.2% P 0.4% 62.5% 2.8% Initialization: 15.3% Other: 1.5% Total CPU: 14.1 seconds ===================================== gnormi= 1.00218860 gnorms= 0.04379551 gnormp= 0.09388277 gnorm= 1.13986688 ecorri= -0.00473601 ecorrs= -0.12134138 ecorrp= -0.42582548 ecorr= -0.59386294 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9325702 2222222022200 -0.1263498 2222222200220 -0.1249182 222222220/2\0 -0.1180136 2222222202020 -0.0970652 2222222/\2/0\ -0.0951528 2222222/\2/\0 -0.0921149 2222222202/\0 0.0908033 22222222002/\ 0.0890364 222222220/\/\ 0.0789293 222222220/20\ 0.0710673 22222222020/\ -0.0681096 2222222202002 -0.0653353 222222220/\20 -0.0615329 2222222202/0\ -0.0500168 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 0.00218860 -0.00473600 0.58367068 Singles 0.04379551 -0.12134133 -0.26113339 Pairs 0.09388277 -0.42582544 -0.91640023 Total 1.13986688 -0.55190277 -0.59386294 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70605049 Nuclear energy 88.88682942 Kinetic energy 189.88322509 One electron energy -432.94316132 Two electron energy 153.75641848 Virial quotient -1.00219445 Correlation energy -0.59386294 !RSPT2 STATE 1.1 Energy -190.299913422768 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.56735705 0.00000000 0.80684469 Dipole moment /Debye -1.44198334 0.00000000 2.05066032 !RSPT expec <1.1|H|1.1> -190.240910284429 Correlation energy -0.60966895 !RSPT3 STATE 1.1 Energy -190.315719431672 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 60.37 46.17 3.81 10.24 0.02 REAL TIME * 63.86 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.55908645 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.71D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 3014688 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4964595 Total number of uncontracted configurations: 454892214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.77D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -14.27017637 Zeroth-order total energy: -125.42707100 First-order energy: -64.13201545 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.05141911 -0.01542573 -189.57451219 -0.01542573 -0.55392400 0.51D-01 0.95D-01 0.58 2 1 1 1.15049694 -0.60525049 -190.16433694 -0.58982476 -0.00164263 0.50D-03 0.19D-03 2.90 3 1 1 1.15110406 -0.60694707 -190.16603352 -0.00169658 -0.00105101 0.14D-04 0.16D-05 5.20 4 1 1 1.15136800 -0.60705282 -190.16613928 -0.00010575 -0.00001755 0.78D-06 0.58D-07 7.50 5 1 1 1.15139577 -0.60706214 -190.16614860 -0.00000932 -0.00002145 0.47D-07 0.27D-08 9.80 6 1 1 1.15140091 -0.60706375 -190.16615020 -0.00000160 -0.00000027 0.48D-08 0.16D-09 12.10 7 1 1 1.15140247 -0.60706421 -190.16615067 -0.00000047 -0.00000085 0.37D-09 0.16D-10 14.41 8 1 1 1.15140274 -0.60706429 -190.16615075 -0.00000008 -0.00000001 0.46D-10 0.11D-11 16.71 Energies without level shift correction: 8 1 1 1.15140274 -0.56164347 -190.12072992 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00553560 0.00329225 Space S -0.13351169 0.05325614 Space P -0.42259618 0.09485435 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 11.5% 7.4% P 0.2% 73.5% 3.1% Initialization: 1.0% Other: 2.0% Total CPU: 16.7 seconds ===================================== gnormi= 1.00329225 gnorms= 0.05325614 gnormp= 0.09485435 gnorm= 1.15140274 ecorri= -0.00553560 ecorrs= -0.13351169 ecorrp= -0.42259618 ecorr= -0.60706429 Reference coefficients greater than 0.0500000 ============================================= 222222/2022\0 0.8871503 222222/20220\ -0.2304127 222222/202\20 0.1792246 2222222/022\0 -0.1679167 222222/20\220 -0.1456534 222222/0222\0 -0.1249681 222222/20\2/\ 0.1075873 222222//\2/\\ 0.0770780 222222/202/\\ -0.0751667 222222/2020\2 -0.0708357 222222/20202\ 0.0680519 222222//\2\20 0.0670104 222222/\/2/\\ -0.0574615 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 0.00329225 -0.00553560 0.59509768 Singles 0.05325614 -0.13351163 -0.28861784 Pairs 0.09485435 -0.42259617 -0.91354413 Total 1.15140274 -0.56164340 -0.60706429 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.55908645 Nuclear energy 88.88682942 Kinetic energy 190.08592892 One electron energy -432.65294889 Two electron energy 153.59996872 Virial quotient -1.00042203 Correlation energy -0.60706429 !RSPT2 STATE 1.2 Energy -190.166150745084 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.36123454 0.00000000 0.17631562 Dipole moment /Debye -0.91810649 0.00000000 0.44812025 !RSPT expec <1.2|H|1.2> -190.092942758187 Correlation energy -0.61468361 !RSPT3 STATE 1.2 Energy -190.173770061547 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 109.17 48.80 46.17 3.81 10.24 0.02 REAL TIME * 113.40 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.46261382 1 -189.55908645 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 3014688 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4964595 Total number of uncontracted configurations: 454892214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.84D-01 FXMAX= 0.52D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -14.01784867 Zeroth-order total energy: -125.17474330 First-order energy: -64.28787051 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.06228047 -0.01868414 -189.48129796 -0.01868414 -0.58707875 0.62D-01 0.10D+00 0.90 2 1 2 1.16235756 -0.63409504 -190.09670885 -0.61541090 0.00139989 0.54D-03 0.30D-03 3.21 3 1 2 1.16122488 -0.63552883 -190.09814265 -0.00143380 -0.00113986 0.14D-04 0.31D-05 5.52 4 1 2 1.16153891 -0.63564888 -190.09826269 -0.00012004 0.00004727 0.44D-06 0.98D-07 7.82 5 1 2 1.16154611 -0.63565171 -190.09826553 -0.00000283 -0.00002004 0.21D-07 0.29D-08 10.13 6 1 2 1.16154967 -0.63565281 -190.09826662 -0.00000110 0.00000124 0.12D-08 0.15D-09 12.44 7 1 2 1.16155025 -0.63565298 -190.09826680 -0.00000017 -0.00000057 0.82D-10 0.77D-11 14.74 8 1 2 1.16155038 -0.63565302 -190.09826683 -0.00000004 0.00000004 0.64D-11 0.51D-12 17.04 Energies without level shift correction: 8 1 2 1.16155038 -0.58718790 -190.04980172 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00598354 0.00344861 Space S -0.14482561 0.06072582 Space P -0.43637876 0.09737594 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 10.9% 7.3% P 0.3% 72.1% 3.0% Initialization: 0.9% Other: 2.2% Total CPU: 17.0 seconds ===================================== gnormi= 1.00344861 gnorms= 0.06072582 gnormp= 0.09737594 gnorm= 1.16155038 ecorri= -0.00598354 ecorrs= -0.14482561 ecorrp= -0.43637876 ecorr= -0.63565302 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\0 0.8814761 2222222/0220\ 0.2491104 2222222/0\220 0.2123009 2222222/02\20 -0.1841830 222222/2022\0 0.1530394 2222222/0022\ -0.0833302 22222222/2\00 -0.0800846 22222220/2\/\ 0.0654625 222222/\/22\0 0.0598788 2222222/002\2 -0.0588392 2222222/020\2 -0.0532076 222222//\22\0 0.0523985 22222220/2/\\ 0.0519177 2222222/0/\2\ -0.0515001 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 0.00344861 -0.00598353 0.62269818 Singles 0.06072582 -0.14482559 -0.31355833 Pairs 0.09737594 -0.43637875 -0.94479287 Total 1.16155038 -0.58718787 -0.63565302 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.46261382 Nuclear energy 88.88682942 Kinetic energy 190.07989914 One electron energy -432.69780474 Two electron energy 153.71270849 Virial quotient -1.00009663 Correlation energy -0.63565302 !RSPT2 STATE 2.2 Energy -190.098266832653 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment -0.44233822 0.00000000 1.78582212 Dipole moment /Debye -1.12423797 0.00000000 4.53880978 !RSPT expec <2.2|H|2.2> -190.016255694962 Correlation energy -0.64308292 !RSPT3 STATE 2.2 Energy -190.105696740856 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 158.33 49.15 48.80 46.17 3.81 10.24 0.02 REAL TIME * 163.29 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.70605049 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -9.68784955 Zeroth-order total energy: -120.84474418 First-order energy: -68.86130630 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04198425 -0.01259528 -189.71864576 -0.01259528 -0.54569204 0.42D-01 0.94D-01 0.57 2 1 1 1.13677206 -0.58838061 -190.29443109 -0.57578533 0.00087995 0.14D-03 0.14D-03 2.88 3 1 1 1.13651713 -0.58910971 -190.29516020 -0.00072911 -0.00055428 0.20D-05 0.58D-06 5.17 4 1 1 1.13663429 -0.58915119 -190.29520167 -0.00004148 0.00000812 0.17D-07 0.13D-07 7.48 5 1 1 1.13663557 -0.58915166 -190.29520215 -0.00000047 -0.00000454 0.35D-09 0.12D-09 9.76 6 1 1 1.13663648 -0.58915191 -190.29520240 -0.00000025 0.00000007 0.53D-11 0.30D-11 12.07 Energies without level shift correction: 6 1 1 1.13663648 -0.54816097 -190.25421146 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00460789 0.00205269 Space S -0.11881236 0.04143548 Space P -0.42474072 0.09314831 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 11.4% 7.2% P 0.4% 72.6% 3.1% Initialization: 1.3% Other: 2.1% Total CPU: 12.1 seconds ===================================== gnormi= 1.00205269 gnorms= 0.04143548 gnormp= 0.09314831 gnorm= 1.13663648 ecorri= -0.00460789 ecorrs= -0.11881236 ecorrp= -0.42474072 ecorr= -0.58915191 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9325702 2222222022200 -0.1263498 2222222200220 -0.1249182 222222220/2\0 -0.1180136 2222222202020 -0.0970652 2222222/\2/0\ -0.0951528 2222222/\2/\0 -0.0921149 2222222202/\0 0.0908033 22222222002/\ 0.0890364 222222220/\/\ 0.0789293 222222220/20\ 0.0710673 22222222020/\ -0.0681096 2222222202002 -0.0653353 222222220/\20 -0.0615329 2222222202/0\ -0.0500168 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 0.00205269 -0.00460788 0.57924691 Singles 0.04143548 -0.11881232 -0.25539402 Pairs 0.09314831 -0.42474069 -0.91300480 Total 1.13663648 -0.54816089 -0.58915191 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70605049 Nuclear energy 88.88682942 Kinetic energy 189.88547937 One electron energy -432.94999050 Two electron energy 153.76795869 Virial quotient -1.00215774 Correlation energy -0.58915191 !RSPT2 STATE 1.1 Energy -190.295202398332 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.57451925 0.00000000 0.80811231 Dipole moment /Debye -1.46018663 0.00000000 2.05388209 !RSPT expec <1.1|H|1.1> -190.242158187958 Correlation energy -0.60935955 !RSPT3 STATE 1.1 Energy -190.315410040353 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 202.57 44.24 49.15 48.80 46.17 3.81 10.24 0.02 REAL TIME * 208.15 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.55908645 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.71D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 3014688 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4964595 Total number of uncontracted configurations: 454892214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.77D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -9.61561636 Zeroth-order total energy: -120.77251098 First-order energy: -68.78657547 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.04379421 -0.01313826 -189.57222472 -0.01313826 -0.54285848 0.44D-01 0.93D-01 0.58 2 1 1 1.13998887 -0.59072758 -190.14981403 -0.57758932 -0.00168421 0.31D-03 0.16D-03 2.88 3 1 1 1.14028140 -0.59208533 -190.15117178 -0.00135775 -0.00085258 0.63D-05 0.98D-06 5.17 4 1 1 1.14050323 -0.59216829 -190.15125474 -0.00008296 -0.00002077 0.15D-06 0.29D-07 7.48 5 1 1 1.14051468 -0.59217206 -190.15125851 -0.00000377 -0.00001256 0.55D-08 0.55D-09 9.79 6 1 1 1.14051728 -0.59217285 -190.15125931 -0.00000079 -0.00000037 0.23D-09 0.24D-10 12.09 7 1 1 1.14051764 -0.59217296 -190.15125941 -0.00000010 -0.00000029 0.11D-10 0.79D-12 14.39 Energies without level shift correction: 7 1 1 1.14051764 -0.55001766 -190.10910412 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502023 0.00258777 Space S -0.12614955 0.04540037 Space P -0.41884788 0.09252949 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 11.2% 7.4% P 0.3% 73.2% 3.2% Initialization: 1.1% Other: 2.1% Total CPU: 14.4 seconds ===================================== gnormi= 1.00258777 gnorms= 0.04540037 gnormp= 0.09252949 gnorm= 1.14051764 ecorri= -0.00502023 ecorrs= -0.12614955 ecorrp= -0.41884788 ecorr= -0.59217296 Reference coefficients greater than 0.0500000 ============================================= 222222/2022\0 0.8871503 222222/20220\ -0.2304127 222222/202\20 0.1792246 2222222/022\0 -0.1679167 222222/20\220 -0.1456534 222222/0222\0 -0.1249681 222222/20\2/\ 0.1075873 222222//\2/\\ 0.0770780 222222/202/\\ -0.0751667 222222/2020\2 -0.0708357 222222/20202\ 0.0680519 222222//\2\20 0.0670104 222222/\/2/\\ -0.0574615 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 0.00258777 -0.00502023 0.58136294 Singles 0.04540037 -0.12614954 -0.27163618 Pairs 0.09252949 -0.41884788 -0.90189971 Total 1.14051764 -0.55001764 -0.59217296 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.55908645 Nuclear energy 88.88682942 Kinetic energy 190.06401260 One electron energy -432.65006692 Two electron energy 153.61197810 Virial quotient -1.00045904 Correlation energy -0.59217296 !RSPT2 STATE 1.2 Energy -190.151259409084 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.35733869 0.00000000 0.16072580 Dipole moment /Debye -0.90820487 0.00000000 0.40849749 !RSPT expec <1.2|H|1.2> -190.096586955779 Correlation energy -0.61302883 !RSPT3 STATE 1.2 Energy -190.172115280308 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 248.99 46.42 44.24 49.15 48.80 46.17 3.81 10.24 0.02 REAL TIME * 255.20 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.46261382 1 -189.55908645 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 3014688 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4964595 Total number of uncontracted configurations: 454892214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.84D-01 FXMAX= 0.52D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04372405 Zeroth-order valence energy: -9.34722762 Zeroth-order total energy: -120.50412225 First-order energy: -68.95849157 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.05160815 -0.01548244 -189.47809626 -0.01548244 -0.57412449 0.52D-01 0.97D-01 0.91 2 1 2 1.14966172 -0.61770406 -190.08031787 -0.60222161 0.00097383 0.34D-03 0.24D-03 3.22 3 1 2 1.14819801 -0.61873232 -190.08134613 -0.00102826 -0.00089098 0.60D-05 0.18D-05 5.52 4 1 2 1.14848801 -0.61883552 -190.08144934 -0.00010321 0.00002611 0.12D-06 0.40D-07 7.82 5 1 2 1.14848553 -0.61883509 -190.08144890 0.00000044 -0.00001183 0.34D-08 0.75D-09 10.11 6 1 2 1.14848803 -0.61883582 -190.08144964 -0.00000074 0.00000049 0.11D-09 0.25D-10 12.41 Energies without level shift correction: 6 1 2 1.14848803 -0.57428942 -190.03690323 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00548005 0.00268183 Space S -0.13567028 0.05064637 Space P -0.43313909 0.09515982 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 11.3% 7.0% P 0.3% 70.7% 3.1% Initialization: 1.4% Other: 1.8% Total CPU: 12.4 seconds ===================================== gnormi= 1.00268183 gnorms= 0.05064637 gnormp= 0.09515982 gnorm= 1.14848803 ecorri= -0.00548005 ecorrs= -0.13567028 ecorrp= -0.43313909 ecorr= -0.61883582 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\0 0.8814761 2222222/0220\ 0.2491104 2222222/0\220 0.2123009 2222222/02\20 -0.1841830 222222/2022\0 0.1530394 2222222/0022\ -0.0833302 22222222/2\00 -0.0800846 22222220/2\/\ 0.0654625 222222/\/22\0 0.0598788 2222222/002\2 -0.0588392 2222222/020\2 -0.0532076 222222//\22\0 0.0523985 22222220/2/\\ 0.0519177 2222222/0/\2\ -0.0515001 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 0.00268183 -0.00548003 0.60702525 Singles 0.05064637 -0.13567007 -0.29238765 Pairs 0.09515982 -0.43313899 -0.93347343 Total 1.14848803 -0.57428909 -0.61883582 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.46261382 Nuclear energy 88.88682942 Kinetic energy 190.09822560 One electron energy -432.74102123 Two electron energy 153.77274217 Virial quotient -0.99991175 Correlation energy -0.61883582 !RSPT2 STATE 2.2 Energy -190.081449640787 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment -0.44636739 0.00000000 1.81226660 Dipole moment /Debye -1.13447843 0.00000000 4.60602054 !RSPT expec <2.2|H|2.2> -190.019139874447 Correlation energy -0.63916340 !RSPT3 STATE 2.2 Energy -190.101777217427 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 293.47 44.48 46.42 44.24 49.15 48.80 46.17 3.81 10.24 0.02 REAL TIME * 300.25 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -190.101777217427 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -190.10177722 -190.17211528 -190.31541004 -190.10569674 -190.17377006 -190.31571943 -189.46261382 ********************************************************************************************************************************** Molpro calculation terminated