Working directory : /state/partition1/1197177/molpro.YIPN9GNAqG/ Global scratch directory : /state/partition1/1197177/molpro.YIPN9GNAqG/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197177/molpro.YIPN9GNAqG/ id : irsamc Nodes nprocs compute-13-1.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 ***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Ag calculation memory,2000,m file,2,buta_sa2cas10_avtz_3ag.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,5,0,5,0 wf,30,1,0 wf,30,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Ag calculatio 64 bit serial version DATE: 01-Feb-22 TIME: 14:03:16 ********************************************************************************************************************************** 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 buta_sa2cas10_avtz_3ag.wfu assigned. Implementation=df Size= 25.96 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 = 1.40000000 _EHOMO = -0.32010358 _LUMO = 2.20000000 _ELUMO = 0.11905432 _ENERGC = -155.42157486 _ENERGY = -155.42858572 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:36:51 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.19 SEC DISK USED * 37.45 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 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 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.50 SEC, REAL TIME: 8.92 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.49 SEC, REAL TIME: 5.62 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 29.25 29.13 0.02 REAL TIME * 34.64 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: 10 ( 5 0 5 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 4936 (15912 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 7360 (10976 determinants, 44100 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual ) Total number of variables: 28722 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 39 0 -155.00144437 -155.00144437 -0.00000000 0.00002150 0.00000000 0.00000001 0.13E-07 4.16 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08) Final energy: -155.00144437 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.81564 3 1 s 0.58004 2.1 2.00000 0.00000 1 1 s -0.57965 3 1 s 0.81512 3.1 2.00000 0.00000 3 2 s 0.64808 3 1 px 0.31545 7 1 s 0.48233 9 1 s 0.50510 9 3 s -0.28003 4.1 2.00000 0.00000 1 2 s 0.44976 1 1 pz 0.49430 5 1 s 0.76989 5.1 2.00000 0.00000 3 1 px 0.26168 3 1 pz 0.58524 7 1 s -0.58906 7 3 s 0.28243 9 1 s 0.62621 9 3 s -0.29393 6.1 1.00000 0.00000 1 2 s -0.73495 1 4 s 0.35472 1 1 pz 0.50666 3 2 s -0.26939 3 1 px 0.37172 7.1 1.00000 0.00000 1 1 px 0.86639 3 2 s 0.37020 3 1 px -0.46596 8.1 1.00000 0.00000 1 2 s 0.96161 1 4 s 0.85645 1 5 s 0.59532 1 1 px 1.23562 1 1 pz -0.48673 1 3 pz -0.29644 3 2 s -0.94038 3 5 s -0.51396 3 1 px 1.00810 3 1 pz -0.43230 3 2 px 0.37549 3 3 px 0.37517 5 2 s 0.31823 7 3 s -0.42302 9 2 s -0.40606 1.2 1.00000 0.00000 1 1 py 0.66660 3 1 py 0.49594 2.2 1.00000 0.00000 1 1 py -0.65093 3 1 py 0.81723 1.3 2.00000 0.00000 1 1 s 0.68247 3 1 s 0.73160 2.3 2.00000 0.00000 1 1 s -0.73116 3 1 s 0.68268 3.3 2.00000 0.00000 3 2 s 0.68116 3 1 px 0.31721 7 1 s 0.49159 9 1 s 0.52533 4.3 2.00000 0.00000 1 2 s 0.45918 1 1 pz 0.48859 5 1 s 0.69649 5 3 s -0.29779 7 1 s -0.25104 5.3 2.00000 0.00000 3 1 pz 0.58150 5 1 s -0.32517 7 1 s -0.58799 7 3 s 0.25260 9 1 s 0.59901 9 3 s -0.29390 6.3 1.00000 0.00000 1 2 s 0.53060 1 1 px 0.48860 1 1 pz -0.28241 1 3 px -0.34926 3 2 s 0.38690 3 1 px -0.55064 7.3 1.00000 0.00000 1 2 s 1.46987 1 4 s 0.90071 1 5 s -0.69431 1 1 px -0.54340 1 1 pz -0.95081 1 2 pz -0.28496 1 3 pz -0.85121 1 2 d1+ 0.27441 3 2 s -0.53541 3 4 s 0.41481 3 5 s 0.91258 3 1 px 0.61616 3 3 px 0.54273 5 2 s 0.56760 5 3 s 1.23482 5 3 pz -0.28034 9 2 s -0.34382 9 3 s -0.90412 8.3 1.00000 0.00000 1 4 s -1.05737 1 5 s -0.35986 1 1 px 1.70358 1 2 px 0.64303 1 3 px 0.57443 1 3 pz 0.55920 1 2 d1+ -0.54598 1 3 d1+ -0.45562 3 2 s -0.75594 3 4 s -0.44952 3 5 s -0.30293 3 1 px 0.84818 3 1 pz -0.36917 3 2 px 0.34760 3 3 pz -0.42922 3 2 d0 0.30798 3 3 d0 0.25434 5 3 s -0.84706 7 2 s -0.38668 7 3 s -1.14789 9 3 s 0.74380 1.4 1.00000 0.00000 1 1 py 0.51538 3 1 py 0.69875 2.4 1.00000 0.00000 1 1 py 0.96357 3 1 py -0.63580 CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 200 20 0.94496805 220 22 200 00 -0.16630838 220 ba 200 ab -0.09298010 220 ab 200 ba -0.09298010 220 02 200 20 -0.07452261 220 bb 200 aa 0.07057335 220 aa 200 bb 0.07057335 220 00 200 22 -0.06880071 220 20 200 02 -0.06235179 Energy: -155.10286188 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa 200 20 0.72494453 220 20 200 aa -0.63067845 220 02 200 aa 0.12100805 220 aa 200 02 -0.11402369 220 aa 200 ab 0.06683790 220 ab 200 aa -0.06683645 220 aa 200 ba -0.06334959 220 ba 200 aa 0.06334814 Energy: -154.90002686 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -155.102861876799 Nuclear energy 103.88781019 Kinetic energy 155.08534281 One electron energy -413.40553614 Two electron energy 154.41486407 Virial ratio 2.00011296 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -154.900026855054 Nuclear energy 103.88781019 Kinetic energy 155.57040806 One electron energy -413.25358053 Two electron energy 154.46574348 Virial ratio 1.99569082 !MCSCF STATE 1.1 Triplet 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 -11.20951 1 1 s 0.71791 3 1 s 0.69735 2.1 2.00000 -11.20798 1 1 s -0.69704 3 1 s 0.71734 3.1 2.00000 -0.83502 3 2 s 0.64808 3 1 px 0.31531 7 1 s 0.48266 9 1 s 0.50478 9 3 s -0.27987 4.1 2.00000 -0.69635 1 2 s 0.44975 1 1 pz 0.49428 5 1 s 0.76984 5.1 2.00000 -0.56992 3 1 px 0.26185 3 1 pz 0.58513 7 1 s -0.58873 7 3 s 0.28231 9 1 s 0.62649 9 3 s -0.29407 6.1 1.98570 -0.85498 1 2 s -0.73516 1 4 s 0.35456 1 1 pz 0.50641 3 2 s -0.27009 3 1 px 0.37273 7.1 1.98049 -0.60282 1 1 px 0.86612 3 2 s 0.36953 3 1 px -0.46493 8.1 0.01518 1.01375 1 2 s 0.96102 1 4 s 0.85667 1 5 s 0.59537 1 1 px 1.23598 1 1 pz -0.48630 1 3 pz -0.29647 3 2 s -0.94044 3 5 s -0.51399 3 1 px 1.00820 3 1 pz -0.43235 3 2 px 0.37548 3 3 px 0.37512 5 2 s 0.31823 7 3 s -0.42306 9 2 s -0.40605 1.2 1.66487 -0.38778 1 1 py 0.66499 3 1 py 0.49795 2.2 0.35942 0.09569 1 1 py -0.65257 3 1 py 0.81601 1.3 2.00000 -11.20927 1 1 s 0.57080 3 1 s 0.82177 2.3 2.00000 -11.20758 1 1 s -0.82131 3 1 s 0.57094 3.3 2.00000 -0.82951 3 2 s 0.68132 3 1 px 0.31717 7 1 s 0.49191 9 1 s 0.52525 4.3 2.00000 -0.73734 1 2 s 0.45947 1 1 pz 0.48885 5 1 s 0.69694 5 3 s -0.29799 5.3 2.00000 -0.54992 3 1 pz 0.58171 5 1 s -0.32456 7 1 s -0.58824 7 3 s 0.25280 9 1 s 0.59905 9 3 s -0.29394 6.3 1.98449 -0.79400 1 2 s 0.53135 1 1 px 0.48901 1 1 pz -0.28281 1 3 px -0.34909 3 2 s 0.38636 3 1 px -0.55002 7.3 0.01981 0.78128 1 2 s 1.47114 1 4 s 0.89073 1 5 s -0.69775 1 1 px -0.52747 1 1 pz -0.94964 1 2 pz -0.28425 1 3 pz -0.84592 1 2 d1+ 0.26922 3 2 s -0.54273 3 4 s 0.41053 3 5 s 0.90977 3 1 px 0.62443 3 3 px 0.54372 5 2 s 0.56677 5 3 s 1.22680 5 3 pz -0.27853 9 2 s -0.34339 9 3 s -0.89715 8.3 0.01434 0.98676 1 4 s -1.06580 1 5 s -0.35332 1 1 px 1.70846 1 2 px 0.64517 1 3 px 0.57547 1 3 pz 0.56720 1 2 d1+ -0.54855 1 3 d1+ -0.45717 3 2 s -0.75099 3 4 s -0.45342 3 5 s -0.31148 3 1 px 0.84252 3 1 pz -0.36724 3 2 px 0.34714 3 3 pz -0.42967 3 2 d0 0.30835 3 3 d0 0.25322 5 3 s -0.85867 7 2 s -0.38591 7 3 s -1.14586 9 3 s 0.75223 1.4 1.70888 -0.28076 1 1 py 0.51736 3 1 py 0.69744 2.4 0.26681 0.24386 1 1 py 0.96251 3 1 py -0.63723 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 (Singlet) ======================================= 220 20 200 20 0.94498159 220 22 200 00 -0.16630708 220 ba 200 ab -0.09294457 220 ab 200 ba -0.09294457 220 02 200 20 -0.07454021 220 bb 200 aa 0.07057312 220 aa 200 bb 0.07057312 220 00 200 22 -0.06880085 220 20 200 02 -0.06239627 Energy: -155.10286188 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa 200 20 0.72522324 220 20 200 aa -0.63098328 220 02 200 aa 0.12132156 220 aa 200 02 -0.11428915 220 aa 200 ab 0.06509010 220 ab 200 aa -0.06500337 220 aa 200 ba -0.06160165 220 ba 200 aa 0.06151492 Energy: -154.90002686 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 36.51 7.25 29.13 0.02 REAL TIME * 42.53 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: 8 Maximum number of spin couplings: 429 Reference space: 2286 conf 4936 CSFs N elec internal: 201118 conf 788634 CSFs N-1 el internal: 232630 conf 1593756 CSFs N-2 el internal: 103503 conf 1077810 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.77 sec, npass= 1 Memory used: 4.01 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10286188 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 1593756 Number of internal configurations: 197716 Number of singly external configurations: 120835532 Number of doubly external configurations: 2997776 Total number of contracted configurations: 124031024 Total number of uncontracted configurations:13120673052 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99182172 Zeroth-order valence energy: -14.25347721 Zeroth-order total energy: -87.35748874 First-order energy: -67.74537314 Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03730291 -0.01119087 -155.11405275 -0.01119087 -0.48840612 0.37D-01 0.96D-01 50.70 2 1 1 1.13616197 -0.53680459 -155.63966647 -0.52561372 -0.00240125 0.42D-03 0.31D-03 145.02 3 1 1 1.13813576 -0.53997393 -155.64283580 -0.00316933 -0.00165252 0.15D-04 0.58D-05 239.01 4 1 1 1.13859814 -0.54018245 -155.64304433 -0.00020852 -0.00005521 0.48D-06 0.26D-06 333.00 5 1 1 1.13867549 -0.54020830 -155.64307017 -0.00002585 -0.00004345 0.23D-07 0.10D-07 426.68 6 1 1 1.13869002 -0.54021273 -155.64307461 -0.00000444 -0.00000255 0.12D-08 0.53D-09 520.41 7 1 1 1.13869315 -0.54021372 -155.64307559 -0.00000098 -0.00000156 0.68D-10 0.29D-10 614.43 8 1 1 1.13869376 -0.54021386 -155.64307573 -0.00000014 -0.00000013 0.44D-11 0.17D-11 707.94 Energies without level shift correction: 8 1 1 1.13869376 -0.49860573 -155.60146761 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00545724 0.00248423 Space S -0.11405050 0.03947105 Space P -0.37909799 0.09673848 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 15.1% 16.7% P 0.1% 60.2% 0.1% Initialization: 1.8% Other: 1.9% Total CPU: 707.9 seconds ===================================== gnormi= 1.00248423 gnorms= 0.03947105 gnormp= 0.09673848 gnorm= 1.13869376 ecorri= -0.00545724 ecorrs= -0.11405050 ecorrp= -0.37909799 ecorr= -0.54021386 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9449816 2222202222220000 -0.1663073 222220//222200\\ 0.1222362 222220/\222200/\ 0.1153162 2222200222220020 -0.0745397 2222200022220022 -0.0688010 2222202022220002 -0.0623960 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 0.00248423 -0.00545722 0.52838844 Singles 0.03947105 -0.11405042 -0.24713571 Pairs 0.09673848 -0.37909794 -0.82146659 Total 1.13869376 -0.49860558 -0.54021386 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10286188 Nuclear energy 103.88781019 Kinetic energy 155.41478369 One electron energy -413.12838591 Two electron energy 153.59749999 Virial quotient -1.00146892 Correlation energy -0.54021386 !RSPT2 STATE 1.1 Energy -155.643075733947 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> -155.602048322571 Correlation energy -0.56842053 !RSPT3 STATE 1.1 Energy -155.671282407111 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 3817.19 3780.68 7.25 29.13 0.02 REAL TIME * 3860.00 SEC DISK USED * 6.56 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 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2034 conf 7360 CSFs N elec internal: 199606 conf 1394910 CSFs N-1 el internal: 225256 conf 3031902 CSFs N-2 el internal: 96111 conf 2129976 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.90002686 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 3031902 Number of internal configurations: 348040 Number of singly external configurations: 229915992 Number of doubly external configurations: 2997776 Total number of contracted configurations: 233261808 Total number of uncontracted configurations:25930567278 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99182172 Zeroth-order valence energy: -13.57727973 Zeroth-order total energy: -86.68129126 First-order energy: -68.21873560 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 10.55 seconds. Energy denominators for pairs finished in 0 passes. Storage:22216792 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 1.05572512 -0.01671754 -154.91674439 -0.01671754 -0.50408246 0.56D-01 0.99D-01 76.41 2 1 1 1.15703313 -0.55784827 -155.45787512 -0.54113073 -0.00193159 0.62D-03 0.39D-03 226.37 3 1 1 1.15985832 -0.56170647 -155.46173333 -0.00385821 -0.00197857 0.28D-04 0.73D-05 376.04 4 1 1 1.16038813 -0.56195302 -155.46197988 -0.00024655 -0.00003685 0.90D-06 0.41D-06 525.91 5 1 1 1.16050610 -0.56199199 -155.46201885 -0.00003897 -0.00005818 0.60D-07 0.15D-07 675.63 6 1 1 1.16052299 -0.56199718 -155.46202403 -0.00000519 -0.00000186 0.37D-08 0.10D-08 825.03 7 1 1 1.16052807 -0.56199876 -155.46202561 -0.00000158 -0.00000234 0.35D-09 0.53D-10 974.10 8 1 1 1.16052880 -0.56199893 -155.46202579 -0.00000017 -0.00000010 0.37D-10 0.40D-11 1122.90 9 1 1 1.16052906 -0.56199900 -155.46202586 -0.00000007 -0.00000012 0.57D-11 0.27D-12 1272.33 Energies without level shift correction: 9 1 1 1.16052906 -0.51384028 -155.41386714 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00532632 0.00278007 Space S -0.12547816 0.05776640 Space P -0.38303580 0.09998259 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 14.8% 40.3% P 0.1% 38.0% 0.1% Initialization: 1.1% Other: 1.9% Total CPU: 1272.3 seconds ===================================== gnormi= 1.00278007 gnorms= 0.05776640 gnormp= 0.09998259 gnorm= 1.16052906 ecorri= -0.00532632 ecorrs= -0.12547816 ecorrp= -0.38303580 ecorr= -0.56199900 Reference coefficients greater than 0.0500000 ============================================= 222220//22220020 0.7252233 22222020222200// -0.6309832 22222002222200// 0.1213217 222220//22220002 -0.1142896 222220/\222200// -0.0894620 222220//222200/\ 0.0751596 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222020222200/0 3.4 0.0691843 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 0.00278007 -0.00532631 0.55034792 Singles 0.05776640 -0.12547814 -0.27447670 Pairs 0.09998259 -0.38303579 -0.83787022 Total 1.16052906 -0.51384024 -0.56199900 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.90002686 Nuclear energy 103.88781019 Kinetic energy 155.79287926 One electron energy -412.81768822 Two electron energy 153.46785217 Virial quotient -0.99787633 Correlation energy -0.56199900 !RSPT2 STATE 1.1 Energy -155.462025855514 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> -155.400337284911 Correlation energy -0.58062481 !RSPT3 STATE 1.1 Energy -155.480651664668 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 11054.34 7237.15 3780.68 7.25 29.13 0.02 REAL TIME * 11170.18 SEC DISK USED * 10.65 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: 8 Maximum number of spin couplings: 429 Reference space: 2286 conf 4936 CSFs N elec internal: 201118 conf 788634 CSFs N-1 el internal: 232630 conf 1593756 CSFs N-2 el internal: 103503 conf 1077810 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10286188 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 1593756 Number of internal configurations: 197716 Number of singly external configurations: 120835532 Number of doubly external configurations: 2997776 Total number of contracted configurations: 124031024 Total number of uncontracted configurations:13120673052 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99182172 Zeroth-order valence energy: -8.86010677 Zeroth-order total energy: -81.96411830 First-order energy: -73.13874358 Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03575448 -0.01072634 -155.11358822 -0.01072634 -0.48572452 0.36D-01 0.95D-01 46.73 2 1 1 1.13369806 -0.53327270 -155.63613458 -0.52254636 -0.00237036 0.39D-03 0.30D-03 140.49 3 1 1 1.13559318 -0.53633704 -155.63919891 -0.00306433 -0.00159626 0.13D-04 0.56D-05 234.16 4 1 1 1.13603953 -0.53653714 -155.63939902 -0.00020010 -0.00005372 0.43D-06 0.24D-06 327.94 5 1 1 1.13611226 -0.53656141 -155.63942329 -0.00002427 -0.00004111 0.20D-07 0.93D-08 421.57 6 1 1 1.13612597 -0.53656559 -155.63942747 -0.00000418 -0.00000243 0.10D-08 0.47D-09 515.03 7 1 1 1.13612884 -0.53656650 -155.63942837 -0.00000090 -0.00000144 0.56D-10 0.26D-10 608.47 8 1 1 1.13612940 -0.53656663 -155.63942850 -0.00000013 -0.00000012 0.35D-11 0.15D-11 702.16 Energies without level shift correction: 8 1 1 1.13612940 -0.49572781 -155.59858968 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00533000 0.00235082 Space S -0.11239785 0.03784017 Space P -0.37799996 0.09593841 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 15.2% 16.8% P 0.1% 60.6% 0.1% Initialization: 1.2% Other: 1.9% Total CPU: 702.2 seconds ===================================== gnormi= 1.00235082 gnorms= 0.03784017 gnormp= 0.09593841 gnorm= 1.13612940 ecorri= -0.00533000 ecorrs= -0.11239785 ecorrp= -0.37799996 ecorr= -0.53656663 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9449816 2222202222220000 -0.1663073 222220//222200\\ 0.1222362 222220/\222200/\ 0.1153162 2222200222220020 -0.0745397 2222200022220022 -0.0688010 2222202022220002 -0.0623960 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 0.00235082 -0.00532998 0.52502832 Singles 0.03784017 -0.11239778 -0.24331463 Pairs 0.09593841 -0.37799992 -0.81828031 Total 1.13612940 -0.49572767 -0.53656663 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10286188 Nuclear energy 103.88781019 Kinetic energy 155.40956229 One electron energy -413.12920231 Two electron energy 153.60196362 Virial quotient -1.00147910 Correlation energy -0.53656663 !RSPT2 STATE 1.1 Energy -155.639428503516 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> -155.603150641045 Correlation energy -0.56839281 !RSPT3 STATE 1.1 Energy -155.671254688006 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 14828.31 3773.97 7237.15 3780.68 7.25 29.13 0.02 REAL TIME * 14979.72 SEC DISK USED * 10.65 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 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2034 conf 7360 CSFs N elec internal: 199606 conf 1394910 CSFs N-1 el internal: 225256 conf 3031902 CSFs N-2 el internal: 96111 conf 2129976 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.90002686 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 3031902 Number of internal configurations: 348040 Number of singly external configurations: 229915992 Number of doubly external configurations: 2997776 Total number of contracted configurations: 233261808 Total number of uncontracted configurations:25930567278 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.20D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99182172 Zeroth-order valence energy: -8.49341069 Zeroth-order total energy: -81.59742222 First-order energy: -73.30260464 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 10.56 seconds. Energy denominators for pairs finished in 0 passes. Storage:22216792 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 1.03925884 -0.01177765 -154.91180451 -0.01177765 -0.49265300 0.39D-01 0.96D-01 76.38 2 1 1 1.13762970 -0.54045838 -155.44048524 -0.52868073 -0.00203734 0.46D-03 0.32D-03 226.69 3 1 1 1.13968813 -0.54376871 -155.44379557 -0.00331033 -0.00174142 0.16D-04 0.61D-05 377.17 4 1 1 1.14017586 -0.54398881 -155.44401567 -0.00022010 -0.00004724 0.52D-06 0.29D-06 526.83 5 1 1 1.14026056 -0.54401702 -155.44404388 -0.00002821 -0.00004741 0.26D-07 0.11D-07 676.45 6 1 1 1.14027549 -0.54402159 -155.44404844 -0.00000456 -0.00000236 0.13D-08 0.60D-09 826.36 7 1 1 1.14027888 -0.54402265 -155.44404950 -0.00000106 -0.00000173 0.75D-10 0.31D-10 975.30 8 1 1 1.14027949 -0.54402279 -155.44404965 -0.00000015 -0.00000013 0.47D-11 0.19D-11 1124.39 9 1 1 1.14027965 -0.54402283 -155.44404969 -0.00000004 -0.00000008 0.32D-12 0.12D-12 1273.58 Energies without level shift correction: 9 1 1 1.14027965 -0.50193894 -155.40196579 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00490279 0.00227194 Space S -0.11812308 0.04113061 Space P -0.37891307 0.09687710 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 14.8% 40.3% P 0.1% 38.0% 0.1% Initialization: 1.1% Other: 1.9% Total CPU: 1273.6 seconds ===================================== gnormi= 1.00227194 gnorms= 0.04113061 gnormp= 0.09687710 gnorm= 1.14027965 ecorri= -0.00490279 ecorrs= -0.11812308 ecorrp= -0.37891307 ecorr= -0.54402283 Reference coefficients greater than 0.0500000 ============================================= 222220//22220020 0.7252233 22222020222200// -0.6309832 22222002222200// 0.1213217 222220//22220002 -0.1142896 222220/\222200// -0.0894620 222220//222200/\ 0.0751596 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 0.00227194 -0.00490278 0.53339509 Singles 0.04113061 -0.11812306 -0.25605364 Pairs 0.09687710 -0.37891306 -0.82136428 Total 1.14027965 -0.50193890 -0.54402283 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.90002686 Nuclear energy 103.88781019 Kinetic energy 155.83875528 One electron energy -412.93471915 Two electron energy 153.60285927 Virial quotient -0.99746722 Correlation energy -0.54402283 !RSPT2 STATE 1.1 Energy -155.444049686148 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> -155.406031885788 Correlation energy -0.57698725 !RSPT3 STATE 1.1 Energy -155.477014103410 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 22078.90 7250.59 3773.97 7237.15 3780.68 7.25 29.13 0.02 REAL TIME * 22303.21 SEC DISK USED * 10.65 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.477014103410 RS3 RS3 RS3 RS3 MULTI -155.47701410 -155.67125469 -155.48065166 -155.67128241 -154.90002686 ********************************************************************************************************************************** Molpro calculation terminated