Working directory : /state/partition1/1192649/molpro.WOpRHs7JKH/ Global scratch directory : /state/partition1/1192649/molpro.WOpRHs7JKH/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192649/molpro.WOpRHs7JKH/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,ketene, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (complete valence p memory,2000,m file,2,ketene_sa2cas10_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.44810151 C 0.00000000 0.00000000 0.03498545 O 0.00000000 0.00000000 2.23663914 H 0.00000000 1.77432079 -3.43705988 H 0.00000000 -1.77432079 -3.43705988} BASIS=AVTZ INT {MULTI occ,10,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,2,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,2,2} 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 * ketene, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (complete 64 bit serial version DATE: 10-Dec-21 TIME: 15:01:42 ********************************************************************************************************************************** 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 ketene_sa2cas10_avtz_3b1.wfu assigned. Implementation=df Size= 21.67 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.41511134 -0.28076971 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.27356295 _HOMO = 2.20000000 _EHOMO = -0.27223838 _LUMO = 3.30000000 _ELUMO = 0.26618278 _ENERGY(1:2) = -151.92318768 -151.73765948 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.83042358 _ENUC = 58.50428779 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 13-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 14:49:01 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 7.19109167 7.19109167 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.45970300 -3.45970300 _SYM_CATION = 2.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 2.82 SEC DISK USED * 33.14 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.448101510 2 C 6.00 0.000000000 0.000000000 0.034985450 3 O 8.00 0.000000000 0.000000000 2.236639140 4 H 1.00 0.000000000 1.774320790 -3.437059880 5 H 1.00 0.000000000 -1.774320790 -3.437059880 Bond lengths in Bohr (Angstrom) 1-2 2.483086960 1-4 2.031318026 1-5 2.031318026 2-3 2.201653690 ( 1.313993032) ( 1.074927208) ( 1.074927208) ( 1.165064959) Bond angles 1-2-3 180.00000000 2-1-4 119.13411194 2-1-5 119.13411194 4-1-5 121.73177611 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 58.50428779 Eigenvalues of metric 1 0.332E-04 0.349E-04 0.858E-04 0.400E-03 0.726E-03 0.818E-03 0.108E-02 0.142E-02 2 0.120E-02 0.277E-02 0.541E-02 0.825E-02 0.105E-01 0.153E-01 0.280E-01 0.365E-01 3 0.747E-04 0.234E-03 0.759E-03 0.241E-02 0.303E-02 0.354E-02 0.400E-02 0.622E-02 4 0.541E-02 0.102E-01 0.190E-01 0.667E-01 0.989E-01 0.188E+00 0.231E+00 0.267E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 221.774 MB (compressed) written to integral file ( 59.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34593670. INTEGRALS IN 100 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 0.94 SEC SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.74 SEC FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 205.34 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 4.11 3.99 0.02 REAL TIME * 7.75 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** 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: 6 ( 5 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 5072 (16072 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 7516 (11148 determinants, 44100 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) 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: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual ) Total number of variables: 28126 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 18 53 0 -151.83042358 -151.83042358 -0.00000000 0.00008132 0.00000000 0.00000002 0.20E-07 1.06 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08) Final energy: -151.83042358 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99815 2.1 2.00000 0.00000 2 1 s 1.00037 3.1 2.00000 0.00000 1 1 s 1.00026 4.1 2.00000 0.00000 3 2 s 0.94452 3 1 pz 0.29302 5.1 2.00000 0.00000 1 2 s 0.72559 1 1 pz -0.32115 4 1 s 0.72021 4 3 s -0.32132 6.1 1.00000 0.00000 1 2 s -0.29955 1 1 pz -0.54861 2 2 s -0.78763 2 1 pz 0.38436 7.1 1.00000 0.00000 2 2 s -0.36943 2 1 pz -0.66211 2 3 pz 0.28112 3 1 pz 0.75784 8.1 1.00000 0.00000 1 2 s -0.34503 1 5 s 1.94032 1 4 pz 0.81450 2 5 s -2.19237 2 4 pz 0.60118 3 5 s 0.25038 4 4 s 0.88016 9.1 1.00000 0.00000 1 2 s -0.32803 1 4 s 0.42729 1 5 s -0.73047 1 1 pz -0.54381 1 4 pz -0.27270 2 2 s 1.24440 2 5 s 1.12911 2 1 pz 0.57469 3 2 s -0.56744 3 4 s -0.41614 3 5 s -0.55332 3 1 pz 1.16463 3 3 pz -0.28252 10.1 1.00000 0.00000 1 2 s 0.81654 1 4 s -0.54738 1 5 s -0.43384 1 1 pz 1.06043 1 2 pz 0.30529 2 2 s -0.63338 2 5 s 0.60972 2 1 pz 1.75717 3 2 s -0.34725 3 4 s -0.50979 3 5 s -0.53901 3 1 pz 0.62984 4 2 s 0.45989 4 3 s 0.59787 1.2 1.00000 0.00000 2 1 px 0.55251 3 1 px 0.73788 2.2 1.00000 0.00000 1 1 px 0.70135 2 1 px 0.30221 3 1 px -0.47662 3.2 1.00000 0.00000 1 1 px -0.64462 2 1 px 0.97097 3 1 px -0.92206 3 3 px 0.31012 1.3 2.00000 0.00000 1 1 py 0.69014 4 1 s 0.83672 4 3 s -0.43706 2.3 1.00000 0.00000 2 1 py 0.50650 3 1 py 0.79210 3.3 1.00000 0.00000 1 3 d1- -0.25239 2 1 py 0.95532 3 1 py -1.08419 3 3 py 0.28360 4 3 s -0.54317 CI Coefficients of symmetry 1 ============================= 22000 220 20 0.96458897 22000 220 02 -0.11308816 22000 202 20 -0.08757612 22000 022 20 -0.05602234 22000 a2b ba 0.05366654 22000 b2a ab 0.05366654 Energy: -151.92318768 CI Coefficients of symmetry 2 ============================= 22a00 2a0 20 0.95908832 22a00 2a0 02 -0.11106539 22a00 0a2 20 -0.07455896 22a00 aba 20 0.07013633 22a00 a20 ba -0.06200578 22a00 aab ba -0.05899991 22a00 baa ab -0.05387592 22a00 02a 20 0.05212486 Energy: -151.73765948 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.923187681834 Nuclear energy 58.50428779 Kinetic energy 152.41321676 One electron energy -322.52906535 Two electron energy 112.10158987 Virial ratio 1.99678486 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41511135 Dipole moment /Debye 0.00000000 0.00000000 -1.05510780 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -151.737659478077 Nuclear energy 58.50428779 Kinetic energy 151.25775117 One electron energy -318.22056186 Two electron energy 107.97861459 Virial ratio 2.00317278 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28076965 Dipole moment /Debye 0.00000000 0.00000000 -0.71364526 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.415111347291 au = -1.055107802960 Debye !MCSCF expec <1.2|DMZ|1.2> -0.280769648477 au = -0.713645263797 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.70453 3 1 s 0.99815 2.1 2.00000 -11.40412 2 1 s 1.00037 3.1 2.00000 -11.29504 1 1 s 1.00026 4.1 2.00000 -1.27448 3 2 s 0.94452 3 1 pz 0.29302 5.1 2.00000 -0.90660 1 2 s 0.72559 1 1 pz -0.32115 4 1 s 0.72021 4 3 s -0.32132 6.1 1.97968 -1.09214 2 2 s -0.77970 2 1 pz -0.27319 3 1 pz 0.67880 7.1 1.98156 -0.90549 1 2 s -0.31751 1 1 pz -0.55573 2 2 s -0.38069 2 1 pz 0.71777 3 1 pz -0.36740 8.1 0.49988 0.01413 1 2 s -0.31301 1 5 s 1.96341 1 4 pz 0.82557 2 5 s -2.23047 2 4 pz 0.60842 3 5 s 0.26562 4 4 s 0.89102 9.1 0.02451 0.64982 1 2 s -0.65023 1 4 s 0.62213 1 5 s -0.39099 1 1 pz -0.93204 2 2 s 1.39532 2 5 s 0.66952 3 2 s -0.38315 3 5 s -0.27101 3 1 pz 0.80650 3 3 pz -0.25910 4 2 s -0.34312 4 3 s -0.38652 10.1 0.01387 1.27433 1 2 s 0.61023 1 4 s -0.32409 1 5 s -0.69125 1 1 pz 0.74518 1 2 pz 0.28579 2 5 s 1.01449 2 1 pz 1.83758 3 2 s -0.54969 3 4 s -0.63555 3 5 s -0.71790 3 1 pz 1.05230 4 2 s 0.35098 4 3 s 0.48281 1.2 1.95973 -0.67794 2 1 px 0.52289 3 1 px 0.77240 2.2 1.48885 -0.32687 1 1 px 0.70012 2 1 px 0.33541 3 1 px -0.45716 3.2 0.05113 0.33567 1 1 px -0.65019 2 1 px 0.97646 3 1 px -0.90345 3 3 px 0.30957 1.3 2.00000 -0.66695 1 1 py 0.69014 4 1 s 0.83672 4 3 s -0.43706 2.3 1.94607 -0.64653 2 1 py 0.49107 3 1 py 0.80943 3.3 0.05470 0.28247 1 3 d1- -0.25333 2 1 py 0.96334 3 1 py -1.07132 3 3 py 0.28296 4 3 s -0.54479 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 ============================= 22000 220 20 0.96392250 22000 220 02 -0.11282113 22000 202 20 -0.08722278 22000 022 20 -0.05645818 22000 a2b ba 0.05460599 22000 b2a ab 0.05460599 Energy: -151.92318768 CI Coefficients of symmetry 2 ============================= 22a00 2a0 20 0.95622730 22a00 2a0 02 -0.11114581 22a00 0a2 20 -0.07345295 22a00 aba 20 0.06560965 22a00 20a 20 -0.06506079 22a00 a20 ba -0.06251730 22a00 aab 20 -0.06021936 22a00 aab ba -0.05732318 22a00 02a 20 0.05628615 22a00 baa ab -0.05540673 Energy: -151.73765948 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.77 1.66 3.99 0.02 REAL TIME * 9.58 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.95 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.92318768 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57023882 Zeroth-order valence energy: -11.66160604 Zeroth-order total energy: -104.72755707 First-order energy: -47.19563062 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03344812 -0.01003444 -151.93322212 -0.01003444 -0.37458730 0.33D-01 0.56D-01 10.83 2 1 1 1.09045942 -0.40152407 -152.32471176 -0.39148964 -0.00020324 0.77D-03 0.41D-03 21.01 3 1 1 1.08981348 -0.40489513 -152.32808281 -0.00337105 -0.00224617 0.27D-04 0.10D-04 31.12 4 1 1 1.09043403 -0.40518778 -152.32837547 -0.00029265 0.00003655 0.11D-05 0.41D-06 41.26 5 1 1 1.09049005 -0.40520895 -152.32839663 -0.00002116 -0.00006928 0.53D-07 0.20D-07 51.39 6 1 1 1.09050834 -0.40521453 -152.32840221 -0.00000558 0.00000130 0.32D-08 0.90D-09 61.52 7 1 1 1.09051119 -0.40521547 -152.32840315 -0.00000094 -0.00000280 0.18D-09 0.58D-10 71.60 8 1 1 1.09051194 -0.40521562 -152.32840330 -0.00000016 0.00000005 0.13D-10 0.30D-11 81.72 Energies without level shift correction: 8 1 1 1.09051194 -0.37806204 -152.30124972 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00668879 0.00296271 Space S -0.11258865 0.03365323 Space P -0.25878460 0.05389600 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.2% S 24.4% 28.8% P 0.4% 31.7% 0.2% Initialization: 3.9% Other: 3.4% Total CPU: 81.7 seconds ===================================== gnormi= 1.00296271 gnorms= 0.03365323 gnormp= 0.05389600 gnorm= 1.09051194 ecorri= -0.00668879 ecorrs= -0.11258865 ecorrp= -0.25878460 ecorr= -0.40521562 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9639225 2222000220202 -0.1128211 2222000/2\2/\ -0.0928006 2222000202220 -0.0872230 222/0\02/\220 0.0719899 2222000022220 -0.0564583 22/20\02202/\ 0.0558844 22220002/\2/\ 0.0516065 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 0.00296271 -0.00668875 0.39087699 Singles 0.03365323 -0.11258851 -0.24135008 Pairs 0.05389600 -0.25878452 -0.55474253 Total 1.09051194 -0.37806178 -0.40521562 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.92318768 Nuclear energy 58.50428779 Kinetic energy 152.25863619 One electron energy -321.74790651 Two electron energy 110.91521541 Virial quotient -1.00045821 Correlation energy -0.40521562 !RSPT2 STATE 1.1 Energy -152.328403304860 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39625604 Dipole moment /Debye 0.00000000 0.00000000 -1.00718239 !RSPT expec <1.1|H|1.1> -152.311369015720 Correlation energy -0.42331638 !RSPT3 STATE 1.1 Energy -152.346504064404 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 381.85 376.07 1.66 3.99 0.02 REAL TIME * 392.23 SEC DISK USED * 981.62 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Triplet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2367 conf 7516 CSFs N elec internal: 73564 conf 425427 CSFs N-1 el internal: 73327 conf 759903 CSFs N-2 el internal: 39998 conf 682691 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.73765948 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 759903 Number of internal configurations: 106538 Number of singly external configurations: 33749948 Number of doubly external configurations: 618909 Total number of contracted configurations: 34475395 Total number of uncontracted configurations: 2562993538 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57023882 Zeroth-order valence energy: -13.70212709 Zeroth-order total energy: -106.76807812 First-order energy: -44.96958136 Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.49 seconds. Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03660758 -0.01098227 -151.74864175 -0.01098227 -0.34152459 0.37D-01 0.47D-01 18.23 2 1 1 1.08877117 -0.38026782 -152.11792730 -0.36928554 -0.00310987 0.55D-03 0.30D-03 40.69 3 1 1 1.09295122 -0.38462714 -152.12228662 -0.00435932 -0.00191640 0.28D-04 0.80D-05 63.12 4 1 1 1.09356832 -0.38492062 -152.12258009 -0.00029348 -0.00013474 0.12D-05 0.60D-06 85.44 5 1 1 1.09372080 -0.38497191 -152.12263139 -0.00005129 -0.00006510 0.11D-06 0.29D-07 107.29 6 1 1 1.09375102 -0.38498120 -152.12264068 -0.00000930 -0.00000781 0.62D-08 0.30D-08 129.15 7 1 1 1.09375995 -0.38498399 -152.12264346 -0.00000278 -0.00000313 0.68D-09 0.18D-09 151.06 8 1 1 1.09376194 -0.38498451 -152.12264399 -0.00000052 -0.00000051 0.46D-10 0.21D-10 172.88 9 1 1 1.09376258 -0.38498468 -152.12264415 -0.00000017 -0.00000019 0.55D-11 0.14D-11 195.11 Energies without level shift correction: 9 1 1 1.09376258 -0.35685590 -152.09451538 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00731183 0.00343715 Space S -0.11560113 0.04008297 Space P -0.23394295 0.05024246 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 19.2% 51.4% P 0.3% 18.7% 0.1% Initialization: 2.6% Other: 2.6% Total CPU: 195.1 seconds ===================================== gnormi= 1.00343715 gnorms= 0.04008297 gnormp= 0.05024246 gnorm= 1.09376258 ecorri= -0.00731183 ecorrs= -0.11560113 ecorrp= -0.23394295 ecorr= -0.38498468 Reference coefficients greater than 0.0500000 ============================================= 2222/002/0220 0.9562273 2222/002/0202 -0.1111457 2222/000/2220 -0.0734533 2222/00//\220 -0.0695351 2222/0020/220 -0.0650615 2222/00/202\/ -0.0580243 2222/00//\2/\ 0.0577777 2222/0002/220 0.0562868 2222/00/\/220 0.0557699 2222/00//\2\/ -0.0535531 2222/00/202/\ 0.0524488 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 0.00343715 -0.00731181 0.36920823 Singles 0.04008297 -0.11560107 -0.24942645 Pairs 0.05024246 -0.23394292 -0.50476646 Total 1.09376258 -0.35685580 -0.38498468 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.73765948 Nuclear energy 58.50428779 Kinetic energy 151.94316929 One electron energy -318.59842440 Two electron energy 107.97149245 Virial quotient -1.00118120 Correlation energy -0.38498468 !RSPT2 STATE 1.2 Energy -152.122644154815 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.25617865 Dipole moment /Debye 0.00000000 0.00000000 -0.65114118 !RSPT expec <1.2|H|1.2> -152.100431798291 Correlation energy -0.39678682 !RSPT3 STATE 1.2 Energy -152.134446293740 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1266.74 884.89 376.07 1.66 3.99 0.02 REAL TIME * 1290.10 SEC DISK USED * 1.55 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.92318768 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57023882 Zeroth-order valence energy: -7.73221839 Zeroth-order total energy: -100.79816941 First-order energy: -51.12501827 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 1.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03130323 -0.00939097 -151.93257865 -0.00939097 -0.37235797 0.31D-01 0.55D-01 8.35 2 1 1 1.08851558 -0.39904859 -152.32223627 -0.38965762 -0.00038639 0.63D-03 0.39D-03 17.89 3 1 1 1.08785262 -0.40225731 -152.32544499 -0.00320872 -0.00214958 0.23D-04 0.91D-05 27.40 4 1 1 1.08843731 -0.40253110 -152.32571878 -0.00027379 0.00002671 0.88D-06 0.36D-06 36.92 5 1 1 1.08849311 -0.40255175 -152.32573943 -0.00002065 -0.00006453 0.42D-07 0.16D-07 46.34 6 1 1 1.08850927 -0.40255667 -152.32574435 -0.00000492 0.00000089 0.23D-08 0.76D-09 55.74 7 1 1 1.08851203 -0.40255757 -152.32574526 -0.00000090 -0.00000253 0.12D-09 0.45D-10 65.28 8 1 1 1.08851267 -0.40255770 -152.32574538 -0.00000013 0.00000003 0.81D-11 0.23D-11 75.11 Energies without level shift correction: 8 1 1 1.08851267 -0.37600390 -152.29919158 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00657182 0.00283153 Space S -0.11105945 0.03200926 Space P -0.25837263 0.05367188 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.9% S 25.1% 29.2% P 0.3% 32.8% 0.1% Initialization: 3.0% Other: 3.5% Total CPU: 75.1 seconds ===================================== gnormi= 1.00283153 gnorms= 0.03200926 gnormp= 0.05367188 gnorm= 1.08851267 ecorri= -0.00657182 ecorrs= -0.11105945 ecorrp= -0.25837263 ecorr= -0.40255770 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9639225 2222000220202 -0.1128211 2222000/2\2/\ -0.0928006 2222000202220 -0.0872230 222/0\02/\220 0.0719899 2222000022220 -0.0564583 22/20\02202/\ 0.0558844 22220002/\2/\ 0.0516065 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 0.00283153 -0.00657178 0.38848565 Singles 0.03200926 -0.11105933 -0.23780504 Pairs 0.05367188 -0.25837257 -0.55323831 Total 1.08851267 -0.37600368 -0.40255770 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.92318768 Nuclear energy 58.50428779 Kinetic energy 152.30457595 One electron energy -321.82935145 Two electron energy 110.99931828 Virial quotient -1.00013899 Correlation energy -0.40255770 !RSPT2 STATE 1.1 Energy -152.325745384058 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40267232 Dipole moment /Debye 0.00000000 0.00000000 -1.02349095 !RSPT expec <1.1|H|1.1> -152.312022427430 Correlation energy -0.42325156 !RSPT3 STATE 1.1 Energy -152.346439237728 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1610.64 343.90 884.89 376.07 1.66 3.99 0.02 REAL TIME * 1639.55 SEC DISK USED * 1.55 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Triplet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2367 conf 7516 CSFs N elec internal: 73564 conf 425427 CSFs N-1 el internal: 73327 conf 759903 CSFs N-2 el internal: 39998 conf 682691 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.73765948 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 759903 Number of internal configurations: 106538 Number of singly external configurations: 33749948 Number of doubly external configurations: 618909 Total number of contracted configurations: 34475395 Total number of uncontracted configurations: 2562993538 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57023882 Zeroth-order valence energy: -10.02435391 Zeroth-order total energy: -103.09030493 First-order energy: -48.64735454 Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 2.93 seconds. Energy denominators for pairs finished in 0 passes. Storage:20497490 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 1.03104898 -0.00931469 -151.74697417 -0.00931469 -0.33503711 0.31D-01 0.46D-01 15.86 2 1 1 1.08119288 -0.37098585 -152.10864533 -0.36167116 -0.00290658 0.44D-03 0.26D-03 36.98 3 1 1 1.08478771 -0.37487991 -152.11253939 -0.00389406 -0.00173151 0.19D-04 0.63D-05 58.04 4 1 1 1.08529961 -0.37512195 -152.11278143 -0.00024204 -0.00011530 0.75D-06 0.34D-06 79.06 5 1 1 1.08540696 -0.37515808 -152.11281756 -0.00003613 -0.00005335 0.45D-07 0.15D-07 100.01 6 1 1 1.08542746 -0.37516435 -152.11282383 -0.00000627 -0.00000589 0.25D-08 0.10D-08 121.44 7 1 1 1.08543256 -0.37516594 -152.11282542 -0.00000159 -0.00000223 0.18D-09 0.59D-10 142.53 8 1 1 1.08543365 -0.37516622 -152.11282569 -0.00000027 -0.00000033 0.12D-10 0.44D-11 163.44 9 1 1 1.08543393 -0.37516629 -152.11282576 -0.00000007 -0.00000011 0.91D-12 0.30D-12 184.73 Energies without level shift correction: 9 1 1 1.08543393 -0.34953611 -152.08719558 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00693181 0.00298197 Space S -0.11080687 0.03396347 Space P -0.23179743 0.04848850 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 19.4% 52.1% P 0.2% 18.6% 0.1% Initialization: 2.4% Other: 2.5% Total CPU: 184.7 seconds ===================================== gnormi= 1.00298197 gnorms= 0.03396347 gnormp= 0.04848850 gnorm= 1.08543393 ecorri= -0.00693181 ecorrs= -0.11080687 ecorrp= -0.23179743 ecorr= -0.37516629 Reference coefficients greater than 0.0500000 ============================================= 2222/002/0220 0.9562273 2222/002/0202 -0.1111457 2222/000/2220 -0.0734533 2222/00//\220 -0.0695351 2222/0020/220 -0.0650615 2222/00/202\/ -0.0580243 2222/00//\2/\ 0.0577777 2222/0002/220 0.0562868 2222/00/\/220 0.0557699 2222/00//\2\/ -0.0535531 2222/00/202/\ 0.0524488 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 0.00298197 -0.00693180 0.36028606 Singles 0.03396347 -0.11080684 -0.23786381 Pairs 0.04848850 -0.23179741 -0.49758853 Total 1.08543393 -0.34953605 -0.37516629 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.73765948 Nuclear energy 58.50428779 Kinetic energy 151.86737802 One electron energy -318.49604703 Two electron energy 107.87893348 Virial quotient -1.00161620 Correlation energy -0.37516629 !RSPT2 STATE 1.2 Energy -152.112825764038 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.28755523 Dipole moment /Debye 0.00000000 0.00000000 -0.73089248 !RSPT expec <1.2|H|1.2> -152.102133956763 Correlation energy -0.39561298 !RSPT3 STATE 1.2 Energy -152.133272457967 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2468.13 857.49 343.90 884.89 376.07 1.66 3.99 0.02 REAL TIME * 2507.89 SEC DISK USED * 1.55 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.133272457967 RS3 RS3 RS3 RS3 MULTI -152.13327246 -152.34643924 -152.13444629 -152.34650406 -151.73765948 ********************************************************************************************************************************** Molpro calculation terminated