Working directory : /state/partition2/1199933/molpro.u2NUuuwnn2/ Global scratch directory : /state/partition2/1199933/molpro.u2NUuuwnn2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1199933/molpro.u2NUuuwnn2/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bg,2Bg calculation with IPEA=0.25 au memory,8000,m file,2,glyoxal_sa3cas13_avtz_bg.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C 1.21360282 0.75840215 0.00000000 C -1.21360282 -0.75840215 0.00000000 O 3.25581408 -0.26453186 0.00000000 O -3.25581408 0.26453186 0.00000000 H 0.96135276 2.81883243 0.00000000 H -0.96135276 -2.81883243 0.00000000} BASIS=AVTZ INT {MULTI occ,8,2,8,3 closed,4,0,4,0 wf,30,1,0 wf,30,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,4,0} {RS3,shift=0.3,ipea=0.25 wf,30,4,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bg,2Bg calculation with IPEA=0 64 bit serial version DATE: 17-Feb-22 TIME: 14:10:02 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 8000 MW Total memory per node: 8000 MW GA preallocation disabled GA check disabled Variable memory set to 8000.0 MW Permanent file 2 glyoxal_sa3cas13_avtz_bg.wfu assigned. Implementation=df Size= 27.80 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 7.10000000 _EHOMO = -0.43490371 _LUMO = 2.20000000 _ELUMO = 0.04980614 _ENERGC = -227.17219167 _ENERGY = -227.18718500 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 101.97681114 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2144.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 30-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/GLYOXAL/molpro.xml _PGROUP = C2h _TIME = 14:13:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.37 SEC DISK USED * 39.28 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.213602820 0.758402150 0.000000000 2 C 6.00 -1.213602820 -0.758402150 0.000000000 3 O 8.00 3.255814080 -0.264531860 0.000000000 4 O 8.00 -3.255814080 0.264531860 0.000000000 5 H 1.00 0.961352760 2.818832430 0.000000000 6 H 1.00 -0.961352760 -2.818832430 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824 ( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370) Bond angles 1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591 3-1-5 123.58582910 4-2-6 123.58582910 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg ) NUCLEAR REPULSION ENERGY 101.97681114 Eigenvalues of metric 1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02 2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01 3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02 4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 645.399 MB (compressed) written to integral file ( 66.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.75 SEC, REAL TIME: 2.40 SEC SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 1.79 SEC FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 508.30 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 9.59 9.45 0.01 REAL TIME * 12.86 SEC DISK USED * 1.67 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: 8 ( 4 0 4 0 ) Number of active orbitals: 13 ( 4 2 4 3 ) Number of external orbitals: 209 ( 68 37 68 36 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 184616 (736464 determinants, 2944656 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 183816 (736064 determinants, 2944656 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2142.2 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: 1302 ( 32 closed/active, 544 closed/virtual, 0 active/active, 726 active/virtual ) Total number of variables: 2209894 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 28 77 0 -226.70822137 -226.70822137 -0.00000000 0.00008405 0.00000001 0.00000002 0.52E-05 56.64 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07) Final energy: -226.70822137 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99814 2.1 2.00000 0.00000 1 1 s 1.00031 3.1 2.00000 0.00000 3 2 s 0.89696 3 1 px 0.26461 4.1 2.00000 0.00000 1 2 s -0.61485 1 1 py -0.40568 3 2 s 0.25973 5 1 s -0.70242 5 3 s 0.38759 5.1 1.00000 0.00000 1 2 s -0.53640 1 1 py 0.47595 3 1 px 0.66805 6.1 1.00000 0.00000 1 1 px 0.70463 1 1 py 0.29960 3 1 py 0.53862 7.1 1.00000 0.00000 1 1 px -0.36222 1 1 py -0.28876 3 1 px 0.47322 3 1 py 0.69528 5 1 s -0.36181 8.1 1.00000 0.00000 1 2 s -0.86743 1 1 px -1.10044 1 1 py 0.44535 3 2 s 0.64936 3 4 s 0.53831 3 5 s 0.44003 3 1 px -1.04106 3 1 py 0.76275 5 2 s -0.27222 1.2 1.00000 0.00000 1 1 pz 0.57504 3 1 pz 0.66829 2.2 1.00000 0.00000 1 1 pz 0.67752 3 1 pz -0.79521 1.3 2.00000 0.00000 3 1 s 0.99828 2.3 2.00000 0.00000 1 1 s 1.00005 3.3 2.00000 0.00000 3 2 s 0.92414 3 1 px 0.27139 4.3 2.00000 0.00000 1 2 s 0.54223 1 1 py 0.51198 5 1 s 0.72967 5 3 s -0.35317 5.3 1.00000 0.00000 1 2 s -0.48766 1 1 px -0.45207 1 1 py 0.31141 3 1 px 0.68869 3 1 py -0.25539 6.3 1.00000 0.00000 3 1 px 0.32728 3 1 py 0.86939 7.3 1.00000 0.00000 1 2 s -0.96338 1 1 px 0.69690 1 1 py 0.84006 3 1 px -0.71218 3 1 py -0.44643 5 3 s -0.34537 8.3 1.00000 0.00000 1 2 s -0.58026 1 5 s -0.72511 1 1 px -1.27800 3 2 s 0.60484 3 4 s 0.49470 3 5 s 0.57894 3 1 px -0.91464 3 1 py 0.86911 3 3 py -0.30381 1.4 1.00000 0.00000 1 1 pz 0.48048 3 1 pz 0.75782 2.4 1.00000 0.00000 1 1 pz 0.86096 1 4 pz 0.38496 3 1 pz -0.34172 3 4 pz -0.28456 3.4 1.00000 0.00000 1 1 pz 0.47263 1 3 pz -0.37421 1 4 pz -0.45489 3 1 pz -1.29910 3 3 pz 0.81501 3 4 pz 0.36813 CI Coefficients of symmetry 1 ============================= 2220 20 2200 200 0.94351271 2220 22 2200 000 -0.13083187 2220 02 2200 200 -0.08911159 2220 ba 2200 ab0 0.06881964 2220 ab 2200 ba0 0.06881964 2220 aa 2200 bb0 -0.06153608 2220 bb 2200 aa0 -0.06153608 Energy: -226.85566828 CI Coefficients of symmetry 4 ============================= 2220 2a 2b00 200 -0.55939764 -0.21446987 2220 2b 2a00 200 0.55939764 0.21446987 22b0 20 2200 2a0 0.30281236 -0.52493813 22a0 20 2200 2b0 -0.30281236 0.52493813 22b0 22 2200 a00 0.17951566 0.26767127 22a0 22 2200 b00 -0.17951566 -0.26767127 2220 a2 2b00 200 -0.01527891 0.12539034 2220 b2 2a00 200 0.01527891 -0.12539034 2220 2a 2b00 ba0 -0.00326947 -0.12515099 2220 2b 2a00 ab0 -0.00326947 -0.12515099 22b0 20 2200 a20 0.00970978 -0.09447904 22a0 20 2200 b20 -0.00970978 0.09447904 2220 2b 2b00 aa0 -0.03823751 0.09024107 2220 2a 2a00 bb0 -0.03823751 0.09024107 2200 2a 22b0 200 0.01310350 0.06810421 2200 2b 22a0 200 -0.01310350 -0.06810421 2b20 20 2200 2a0 0.06490386 0.00376271 2a20 20 2200 2b0 -0.06490386 -0.00376271 22b0 ab 2200 2a0 -0.06159463 -0.00148393 22a0 ba 2200 2b0 -0.06159463 -0.00148393 22a0 bb 2200 2a0 0.05995409 -0.03072897 22b0 aa 2200 2b0 0.05995409 -0.03072897 22b0 02 2200 2a0 -0.03150949 0.05725387 22a0 02 2200 2b0 0.03150949 -0.05725387 22b0 20 2200 20a 0.05066135 -0.03830648 22a0 20 2200 20b -0.05066135 0.03830648 Energy: -226.68351612 -226.58547971 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -226.855668284419 Nuclear energy 101.97681114 Kinetic energy 226.80833413 One electron energy -511.98463335 Two electron energy 183.15215393 Virial ratio 2.00020870 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -226.683516121738 Nuclear energy 101.97681114 Kinetic energy 227.11567547 One electron energy -511.79064517 Two electron energy 183.13031791 Virial ratio 1.99809718 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -226.585479709257 Nuclear energy 101.97681114 Kinetic energy 226.80894458 One electron energy -511.08823661 Two electron energy 182.52594576 Virial ratio 1.99901474 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.62335 3 1 s 0.99814 2.1 2.00000 -11.30814 1 1 s 1.00031 3.1 2.00000 -1.20419 3 2 s 0.90219 3 1 px 0.26474 4.1 2.00000 -0.82861 1 2 s -0.61802 1 1 py -0.40712 5 1 s -0.70564 5 3 s 0.39105 5.1 1.98139 -0.94434 1 2 s -0.51113 1 1 px -0.27399 1 1 py 0.44790 3 1 px 0.68693 6.1 1.97482 -0.74477 1 2 s -0.25468 1 1 px 0.68395 1 1 py 0.34018 3 1 py 0.52046 7.1 1.62490 -0.37201 1 1 px -0.34895 1 1 py -0.28664 3 1 px 0.47386 3 1 py 0.70024 5 1 s -0.36132 8.1 0.01958 1.03852 1 2 s -0.87008 1 1 px -1.10819 1 1 py 0.44666 3 2 s 0.64706 3 4 s 0.53937 3 5 s 0.43953 3 1 px -1.03264 3 1 py 0.76003 5 2 s -0.27175 1.2 1.92641 -0.59421 1 1 pz 0.54061 3 1 pz 0.70704 2.2 0.52849 -0.03041 1 1 pz 0.70530 3 1 pz -0.76096 1.3 2.00000 -20.62334 3 1 s 0.99828 2.3 2.00000 -11.30753 1 1 s 1.00005 3.3 2.00000 -1.19477 3 2 s 0.92553 3 1 px 0.27125 4.3 2.00000 -0.78592 1 2 s 0.54313 1 1 py 0.51246 5 1 s 0.73051 5 3 s -0.35335 5.3 1.98017 -0.96508 1 2 s -0.47498 1 1 px -0.44543 1 1 py 0.30569 3 1 px 0.69589 3 1 py -0.27574 6.3 1.69801 -0.47240 3 1 px 0.33184 3 1 py 0.86376 7.3 0.03378 0.63249 1 2 s -0.97946 1 1 px 0.65967 1 1 py 0.84568 3 1 px -0.73485 3 1 py -0.43052 5 3 s -0.35000 8.3 0.01958 0.97493 1 2 s -0.55935 1 5 s -0.72204 1 1 px -1.30063 3 2 s 0.59738 3 4 s 0.49540 3 5 s 0.57848 3 1 px -0.88926 3 1 py 0.87650 3 3 py -0.30892 1.4 1.85032 -0.53269 1 1 pz 0.42004 3 1 pz 0.81169 2.4 0.34514 0.13598 1 1 pz 0.90166 1 4 pz 0.36836 3 1 pz -0.34450 3 4 pz -0.26976 3.4 0.01741 0.75805 1 1 pz 0.45394 1 3 pz -0.38384 1 4 pz -0.46834 3 1 pz -1.26539 3 3 pz 0.82167 3 4 pz 0.37874 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220 20 2200 200 0.93116408 2220 22 2200 000 -0.13085911 2220 ba 2200 200 -0.08598704 2220 ab 2200 200 0.08598704 2220 20 2200 ba0 -0.08311281 2220 20 2200 ab0 0.08311281 2220 02 2200 200 -0.08159010 2220 ba 2200 ab0 0.06338623 2220 ab 2200 ba0 0.06338623 2220 bb 2200 aa0 -0.06284769 2220 aa 2200 bb0 -0.06284769 Energy: -226.85566828 CI Coefficients of symmetry 4 ============================= 2220 2a 2b00 200 -0.56119157 -0.21715825 2220 2b 2a00 200 0.56119157 0.21715825 22b0 20 2200 2a0 0.30804489 -0.52870093 22a0 20 2200 2b0 -0.30804489 0.52870093 22b0 22 2200 a00 0.18276374 0.26673156 22a0 22 2200 b00 -0.18276374 -0.26673156 2220 a2 2b00 200 0.01783989 0.13756634 2220 b2 2a00 200 -0.01783989 -0.13756634 2220 2a 2b00 ba0 0.03077055 -0.11549330 2220 2b 2a00 ab0 0.03077055 -0.11549330 2220 2b 2b00 aa0 -0.03957819 0.09178311 2220 2a 2a00 bb0 -0.03957819 0.09178311 2200 2a 22b0 200 0.01423293 0.06729670 2200 2b 22a0 200 -0.01423293 -0.06729670 22b0 20 2200 a20 -0.00848285 -0.06729249 22a0 20 2200 b20 0.00848285 0.06729249 2b20 20 2200 2a0 0.06428708 0.00579995 2a20 20 2200 2b0 -0.06428708 -0.00579995 22b0 ba 2200 2a0 -0.01744798 0.06338945 22a0 ab 2200 2b0 -0.01744798 0.06338945 22a0 bb 2200 2a0 0.06214590 -0.03171478 22b0 aa 2200 2b0 0.06214590 -0.03171478 22b0 02 2200 2a0 -0.03519341 0.05388034 22a0 02 2200 2b0 0.03519341 -0.05388034 Energy: -226.68351612 -226.58547971 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 544.68 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 98.01 88.43 9.45 0.01 REAL TIME * 110.38 SEC DISK USED * 1.67 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: 9 Maximum number of spin couplings: 1430 Reference space: 50707 conf 184616 CSFs N elec internal: 2184507 conf 13373646 CSFs N-1 el internal: 2706253 conf 30081479 CSFs N-2 el internal: 1536157 conf 27760227 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 4 3 ) Number of external orbitals: 209 ( 68 37 68 36 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.83 sec, npass= 1 Memory used: 2.26 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85566828 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions:30081479 Number of internal configurations: 3346574 Number of singly external configurations: 1574363064 Number of doubly external configurations: 1604063 Total number of contracted configurations: 1579313701 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62679492 Zeroth-order valence energy: -11.80143918 Zeroth-order total energy: -140.45142297 First-order energy: -86.40424531 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 284.10 seconds. Energy denominators for pairs finished in 0 passes. Storage:68385774 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 1.04719132 -0.01415740 -226.86982568 -0.01415740 -0.54952296 0.47D-01 0.71D-01 1274.17 2 1 1 1.11986447 -0.58851565 -227.44418393 -0.57435825 0.00013896 0.54D-03 0.37D-03 2802.39 3 1 1 1.12095640 -0.59246341 -227.44813170 -0.00394777 -0.00282524 0.27D-04 0.57D-05 4327.56 4 1 1 1.12125558 -0.59266684 -227.44833513 -0.00020343 0.00002309 0.92D-06 0.51D-06 5845.85 5 1 1 1.12132579 -0.59269309 -227.44836138 -0.00002625 -0.00009236 0.69D-07 0.17D-07 7361.97 6 1 1 1.12133599 -0.59269639 -227.44836467 -0.00000330 0.00000011 0.36D-08 0.17D-08 8829.10 7 1 1 1.12133952 -0.59269749 -227.44836578 -0.00000111 -0.00000427 0.30D-09 0.80D-10 10307.64 8 1 1 1.12134002 -0.59269761 -227.44836590 -0.00000012 -0.00000004 0.20D-10 0.80D-11 11768.27 9 1 1 1.12134022 -0.59269767 -227.44836595 -0.00000005 -0.00000024 0.18D-11 0.50D-12 13233.68 Energies without level shift correction: 9 1 1 1.12134022 -0.55629560 -227.41196388 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00785009 0.00306009 Space S -0.17565334 0.04807922 Space P -0.37279217 0.07020092 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.8% S 18.5% 47.3% P 0.2% 24.1% 0.0% Initialization: 2.4% Other: 1.7% Total CPU: 13233.7 seconds ===================================== gnormi= 1.00306009 gnorms= 0.04807922 gnormp= 0.07020092 gnorm= 1.12134022 ecorri= -0.00785009 ecorrs= -0.17565334 ecorrp= -0.37279217 ecorr= -0.59269767 Reference coefficients greater than 0.0500000 ============================================= 22222020222200200 0.9311641 22222022222200000 -0.1308592 222220/\222200200 0.1216040 22222020222200/\0 0.1175394 222220//222200\\0 -0.1088555 22222002222200200 -0.0815901 222220/\222200/\0 -0.0639245 222220//222200\0\ -0.0587769 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 0.00306009 -0.00785008 0.57597009 Singles 0.04807922 -0.17565332 -0.37429496 Pairs 0.07020092 -0.37279216 -0.79437279 Total 1.12134022 -0.55629556 -0.59269767 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85566828 Nuclear energy 101.97681114 Kinetic energy 227.15894634 One electron energy -511.59403358 Two electron energy 182.16885649 Virial quotient -1.00127408 Correlation energy -0.59269767 !RSPT2 STATE 1.1 Energy -227.448365949736 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -227.407018721050 Correlation energy -0.61825143 !RSPT3 STATE 1.1 Energy -227.473919715733 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 544.68 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 171989.06 171891.04 88.43 9.45 0.01 REAL TIME * 173582.20 SEC DISK USED * 59.52 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 50248 conf 183816 CSFs N elec internal: 2184497 conf 13373636 CSFs N-1 el internal: 2701929 conf 30078035 CSFs N-2 el internal: 1528290 conf 27756738 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 4 3 ) Number of external orbitals: 209 ( 68 37 68 36 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.68351612 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions:30078035 Number of internal configurations: 3341544 Number of singly external configurations: 1574030904 Number of doubly external configurations: 1604063 Total number of contracted configurations: 1578976511 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62679492 Zeroth-order valence energy: -11.42541060 Zeroth-order total energy: -140.07539439 First-order energy: -86.60812173 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 283.96 seconds. Energy denominators for pairs finished in 0 passes. Storage:68361801 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 1.05520986 -0.01656296 -226.70007908 -0.01656296 -0.56238847 0.55D-01 0.70D-01 1363.02 2 1 1 1.12876080 -0.60525030 -227.28876642 -0.58868734 0.00032355 0.67D-03 0.42D-03 2851.25 3 1 1 1.13026342 -0.60979462 -227.29331074 -0.00454432 -0.00314841 0.34D-04 0.67D-05 4380.00 4 1 1 1.13061434 -0.61003202 -227.29354815 -0.00023740 0.00003997 0.12D-05 0.72D-06 5906.39 5 1 1 1.13070153 -0.61006444 -227.29358057 -0.00003242 -0.00010752 0.10D-06 0.22D-07 7407.39 6 1 1 1.13071379 -0.61006842 -227.29358455 -0.00000398 0.00000091 0.51D-08 0.30D-08 8929.34 7 1 1 1.13071836 -0.61006986 -227.29358598 -0.00000144 -0.00000518 0.54D-09 0.13D-09 10448.95 8 1 1 1.13071899 -0.61007001 -227.29358613 -0.00000015 -0.00000000 0.34D-10 0.19D-10 11954.68 9 1 1 1.13071928 -0.61007009 -227.29358621 -0.00000007 -0.00000030 0.42D-11 0.10D-11 13384.89 Energies without level shift correction: 9 1 1 1.13071928 -0.57085430 -227.25437042 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00936142 0.00404718 Space S -0.19292091 0.05652847 Space P -0.36857198 0.07014364 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 18.1% 46.9% P 0.2% 24.3% 0.0% Initialization: 2.4% Other: 1.7% Total CPU: 13384.9 seconds ===================================== gnormi= 1.00404718 gnorms= 0.05652847 gnormp= 0.07014364 gnorm= 1.13071928 ecorri= -0.00936142 ecorrs= -0.19292091 ecorrp= -0.36857198 ecorr= -0.61007009 Reference coefficients greater than 0.0500000 ============================================= 2222202/222\00200 0.7936477 2222/0202222002\0 0.4356348 2222/022222200\00 0.2584694 2222/0\/2222002\0 0.1068431 222/20202222002\0 0.0909154 2222202/222/00\\0 0.0685493 222220/0222\00220 0.0682546 222220/2222\00/\0 0.0677359 222/2022222200\00 0.0632358 2222/02022220020\ 0.0565106 2222/0222222000\0 -0.0521707 222220/2222/00\\0 0.0504032 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00404718 -0.00936141 0.59006102 Singles 0.05652847 -0.19292088 -0.41234783 Pairs 0.07014364 -0.36857197 -0.78778327 Total 1.13071928 -0.57085426 -0.61007009 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.68351612 Nuclear energy 101.97681114 Kinetic energy 227.38164327 One electron energy -511.31016974 Two electron energy 182.03977240 Virial quotient -0.99961273 Correlation energy -0.61007009 !RSPT2 STATE 1.4 Energy -227.293586207195 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -227.240854942076 Correlation energy -0.63019376 !RSPT3 STATE 1.4 Energy -227.313709886610 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 544.68 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 336707.74 164718.67 171891.04 88.43 9.45 0.01 REAL TIME * 339099.06 SEC DISK USED * 59.52 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 50248 conf 183816 CSFs N elec internal: 2184497 conf 13373636 CSFs N-1 el internal: 2701929 conf 30078035 CSFs N-2 el internal: 1528290 conf 27756738 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 4 3 ) Number of external orbitals: 209 ( 68 37 68 36 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -226.58547971 1 -226.68351612 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions:30078035 Number of internal configurations: 3341544 Number of singly external configurations: 1574030904 Number of doubly external configurations: 1604063 Total number of contracted configurations: 1578976511 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62679492 Zeroth-order valence energy: -11.68526663 Zeroth-order total energy: -140.33525042 First-order energy: -86.25022929 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 278.44 seconds. Energy denominators for pairs finished in 0 passes. Storage:68361801 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 1.06231567 -0.01869470 -226.60417441 -0.01869470 -0.56945417 0.62D-01 0.71D-01 3080.46 2 1 2 1.13731959 -0.61818586 -227.20366557 -0.59949116 -0.00069339 0.72D-03 0.39D-03 4509.83 3 1 2 1.13956467 -0.62292108 -227.20840079 -0.00473522 -0.00311652 0.35D-04 0.65D-05 5951.53 4 1 2 1.13994321 -0.62316723 -227.20864694 -0.00024616 -0.00001435 0.13D-05 0.69D-06 7392.21 5 1 2 1.14004752 -0.62320505 -227.20868476 -0.00003781 -0.00010579 0.11D-06 0.25D-07 8830.51 6 1 2 1.14006305 -0.62321005 -227.20868976 -0.00000500 -0.00000202 0.64D-08 0.36D-08 10267.46 7 1 2 1.14006900 -0.62321191 -227.20869162 -0.00000185 -0.00000519 0.77D-09 0.19D-09 11699.68 8 1 2 1.14006995 -0.62321216 -227.20869187 -0.00000025 -0.00000020 0.58D-10 0.33D-10 13132.19 9 1 2 1.14007038 -0.62321227 -227.20869198 -0.00000012 -0.00000032 0.83D-11 0.23D-11 14549.28 Energies without level shift correction: 9 1 2 1.14007038 -0.58119116 -227.16667087 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00987602 0.00465134 Space S -0.20452625 0.06459475 Space P -0.36678889 0.07082430 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.8% S 16.3% 41.5% P 0.2% 20.6% 0.0% Initialization: 2.2% Other: 1.5% Total CPU: 14549.3 seconds ===================================== gnormi= 1.00465134 gnorms= 0.06459475 gnormp= 0.07082430 gnorm= 1.14007038 ecorri= -0.00987602 ecorrs= -0.20452625 ecorrp= -0.36678889 ecorr= -0.62321227 Reference coefficients greater than 0.0500000 ============================================= 2222/0202222002\0 0.7476995 2222/022222200\00 -0.3772119 2222202/222\00200 -0.3071110 222220/2222\00200 0.1945429 2222202/222/00\\0 0.1589728 2222202/222\00/\0 0.1391982 2222/0/\2222002\0 0.1097919 2222002/2222\0200 0.0951734 2222/020222200\20 0.0951619 2222/020222/\02\0 0.0817627 2222/0022222002\0 -0.0761968 2222/0222222000\0 -0.0552720 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00465134 -0.00987601 0.60203206 Singles 0.06459475 -0.20452620 -0.43862764 Pairs 0.07082430 -0.36678887 -0.78661669 Total 1.14007038 -0.58119108 -0.62321227 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.58547971 Nuclear energy 101.97681114 Kinetic energy 227.29593881 One electron energy -510.83975025 Two electron energy 181.65424713 Virial quotient -0.99961615 Correlation energy -0.62321227 !RSPT2 STATE 2.4 Energy -227.208691981631 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.4|H|2.4> -227.146724617788 Correlation energy -0.63985872 !RSPT3 STATE 2.4 Energy -227.225338427488 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 544.68 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 12 27.80 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 497655.86 160948.12 164718.67 171891.04 88.43 9.45 0.01 REAL TIME * 502269.50 SEC DISK USED * 59.58 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -227.225338427488 RS3 RS3 RS3 MULTI -227.22533843 -227.31370989 -227.47391972 -226.58547971 ********************************************************************************************************************************** Molpro calculation terminated