Working directory : /state/partition2/1192335/molpro.8HPXh8Mczm/ Global scratch directory : /state/partition2/1192335/molpro.8HPXh8Mczm/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192335/molpro.8HPXh8Mczm/ 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 ***,diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (complete val memory,2000,m file,2,diazo_sa2cas10_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.30830005 N 0.00000000 0.00000000 0.14457890 N 0.00000000 0.00000000 2.29923216 H 0.00000000 1.79875201 -3.24272317 H 0.00000000 -1.79875201 -3.24272317} 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= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,triplet 1B1 calculation (co 64 bit serial version DATE: 08-Dec-21 TIME: 15:36:03 ********************************************************************************************************************************** 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 diazo_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) = -0.59956502 0.35256351 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.44565068 _HOMO = 2.20000000 _EHOMO = -0.25085307 _LUMO = 3.30000000 _ELUMO = 0.25595456 _ENERGY(1:2) = -148.06205375 -147.89841411 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.98023393 _ENUC = 61.23094290 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 08-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:18:15 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.55135007 5.55135007 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.22856922 -3.22856922 _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 * 0.11 0.01 REAL TIME * 0.19 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 -2.308300050 2 N 7.00 0.000000000 0.000000000 0.144578900 3 N 7.00 0.000000000 0.000000000 2.299232160 4 H 1.00 0.000000000 1.798752010 -3.242723170 5 H 1.00 0.000000000 -1.798752010 -3.242723170 Bond lengths in Bohr (Angstrom) 1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260 ( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403) Bond angles 1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880 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 61.23094290 Eigenvalues of metric 1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02 2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01 3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02 4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 225.706 MB (compressed) written to integral file ( 61.0%) 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 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.94 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.77 SEC FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.16 500 700 610 900 950 970 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 * 4.06 3.95 0.01 REAL TIME * 5.14 SEC DISK USED * 670.40 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 54 0 -147.98023393 -147.98023393 -0.00000000 0.00003810 0.00000000 0.00000001 0.98E-08 1.08 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.34E-08) Final energy: -147.98023393 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99870 2.1 2.00000 0.00000 3 1 s 0.99930 3.1 2.00000 0.00000 1 1 s 1.00053 4.1 2.00000 0.00000 3 2 s 0.91493 3 4 s 0.28498 3 1 pz 0.31591 5.1 2.00000 0.00000 1 2 s -0.73734 1 1 pz 0.28346 4 1 s -0.68872 4 3 s 0.32968 6.1 1.00000 0.00000 1 1 pz -0.37576 2 2 s -0.88339 3 1 pz 0.34182 7.1 1.00000 0.00000 1 1 pz 0.38138 2 1 pz -0.77170 3 1 pz 0.61017 8.1 1.00000 0.00000 1 2 s -0.30584 1 4 s -0.29408 1 5 s 0.43007 1 3 pz 0.36910 1 4 pz 0.55050 2 5 s 0.33014 2 3 pz 0.46890 2 4 pz 0.58707 3 4 s -0.56440 3 5 s -1.28776 3 3 pz 0.25799 4 3 s 0.55458 4 4 s 0.90768 9.1 1.00000 0.00000 1 2 s 0.41452 1 4 s -0.34864 1 1 pz 0.66519 2 2 s -1.34716 2 1 pz -0.31631 3 2 s 0.52812 3 4 s 0.34851 3 1 pz -1.02682 10.1 1.00000 0.00000 1 2 s 0.57633 1 1 pz 0.80594 1 2 pz 0.26067 1 2 d0 0.26865 2 2 s -0.27958 2 1 pz 1.67852 2 3 pz -0.47159 3 2 s -0.49172 3 4 s -0.33646 3 1 pz 0.72002 1.2 1.00000 0.00000 1 1 px 0.25062 2 1 px 0.71625 3 1 px 0.52428 2.2 1.00000 0.00000 1 1 px 0.70649 3 1 px -0.58090 3.2 1.00000 0.00000 1 1 px -0.63514 2 1 px 0.99102 3 1 px -0.82405 1.3 2.00000 0.00000 1 1 py 0.70448 4 1 s 0.85001 4 3 s -0.49075 2.3 1.00000 0.00000 2 1 py -0.71569 3 1 py -0.60398 3.3 1.00000 0.00000 2 1 py -1.03654 3 1 py 0.97271 CI Coefficients of symmetry 1 ============================= 22000 220 20 0.95485031 22000 220 02 -0.12887138 22000 202 20 -0.12318633 22000 022 20 -0.06942657 22000 b2a ab 0.05989133 22000 a2b ba 0.05989133 Energy: -148.06205375 CI Coefficients of symmetry 2 ============================= 22a00 2a0 20 0.94825756 22a00 2a0 02 -0.13384298 22a00 aba 20 0.11362103 22a00 0a2 20 -0.09143595 22a00 aab ba -0.06175492 22a00 baa ab -0.06130457 22a00 aab 20 -0.06075451 22a00 baa 20 -0.05470669 Energy: -147.89841411 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -148.062053750898 Nuclear energy 61.23094290 Kinetic energy 148.58559387 One electron energy -321.53340537 Two electron energy 112.24040872 Virial ratio 1.99647651 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.59956501 Dipole moment /Debye 0.00000000 0.00000000 -1.52394225 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -147.898414108308 Nuclear energy 61.23094290 Kinetic energy 147.36579364 One electron energy -316.94706918 Two electron energy 107.81771218 Virial ratio 2.00361427 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.35256353 Dipole moment /Debye 0.00000000 0.00000000 0.89612712 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> -0.599565009615 au = -1.523942248640 Debye !MCSCF expec <1.2|DMZ|1.2> 0.352563534295 au = 0.896127119871 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.76432 2 1 s 0.99870 2.1 2.00000 -15.70766 3 1 s 0.99930 3.1 2.00000 -11.32479 1 1 s 1.00053 4.1 2.00000 -1.01053 3 2 s 0.91493 3 4 s 0.28498 3 1 pz 0.31591 5.1 2.00000 -0.93182 1 2 s -0.73734 1 1 pz 0.28346 4 1 s -0.68872 4 3 s 0.32968 6.1 1.98286 -1.26913 2 2 s -0.87701 3 1 pz 0.50223 7.1 1.97733 -0.98277 1 1 pz 0.47226 2 1 pz -0.77164 3 1 pz 0.48539 8.1 0.50001 0.01276 1 2 s -0.29233 1 4 s -0.30275 1 5 s 0.43267 1 3 pz 0.36626 1 4 pz 0.55204 2 5 s 0.32297 2 3 pz 0.46193 2 4 pz 0.58813 3 4 s -0.55815 3 5 s -1.28620 3 3 pz 0.26093 4 3 s 0.55957 4 4 s 0.90932 9.1 0.02407 0.64127 1 2 s 0.59217 1 4 s -0.34182 1 1 pz 0.89818 2 2 s -1.36033 2 5 s -0.31172 2 1 pz 0.26752 2 3 pz -0.33694 3 2 s 0.33520 3 1 pz -0.72489 10.1 0.01597 1.18318 1 2 s 0.40225 1 1 pz 0.53487 2 1 pz 1.68624 2 3 pz -0.38289 3 2 s -0.64152 3 4 s -0.43558 3 1 pz 1.02462 1.2 1.94944 -0.69464 1 1 px 0.25071 2 1 px 0.71273 3 1 px 0.52857 2.2 1.47608 -0.29429 1 1 px 0.69862 3 1 px -0.59039 3.2 0.07373 0.22959 1 1 px -0.64375 2 1 px 0.99184 3 1 px -0.81450 1.3 2.00000 -0.68245 1 1 py 0.70448 4 1 s 0.85001 4 3 s -0.49075 2.3 1.93212 -0.64355 2 1 py -0.72401 3 1 py -0.59613 3.3 0.06840 0.20097 2 1 py -1.03075 3 1 py 0.97753 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 0.95502931 22000 220 02 -0.12888193 22000 202 20 -0.12314234 22000 022 20 -0.06947908 22000 b2a ab 0.06015214 22000 a2b ba 0.06015214 Energy: -148.06205375 CI Coefficients of symmetry 2 ============================= 22a00 2a0 20 0.94737830 22a00 2a0 02 -0.13359753 22a00 aba 20 0.11366151 22a00 0a2 20 -0.09099321 22a00 aab 20 -0.06350175 22a00 aab ba -0.06171350 22a00 baa ab -0.06087081 22a00 baa 20 -0.05197563 Energy: -147.89841411 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 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 * 5.70 1.63 3.95 0.01 REAL TIME * 7.00 SEC DISK USED * 670.40 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: 0.32 sec, npass= 1 Memory used: 0.95 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06205375 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-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= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41135666 Zeroth-order valence energy: -11.54910837 Zeroth-order total energy: -100.72952213 First-order energy: -47.33253162 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.63 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 1.03775502 -0.01132651 -148.07338026 -0.01132651 -0.37256581 0.38D-01 0.55D-01 11.74 2 1 1 1.09559817 -0.40369209 -148.46574584 -0.39236558 -0.00077149 0.84D-03 0.41D-03 22.17 3 1 1 1.09512326 -0.40715390 -148.46920765 -0.00346181 -0.00231267 0.31D-04 0.95D-05 32.21 4 1 1 1.09569641 -0.40743556 -148.46948931 -0.00028167 0.00002586 0.14D-05 0.38D-06 42.19 5 1 1 1.09576190 -0.40745989 -148.46951364 -0.00002433 -0.00007249 0.78D-07 0.17D-07 52.34 6 1 1 1.09577877 -0.40746521 -148.46951896 -0.00000532 0.00000103 0.50D-08 0.93D-09 62.41 7 1 1 1.09578219 -0.40746630 -148.46952005 -0.00000109 -0.00000307 0.38D-09 0.57D-10 72.29 8 1 1 1.09578297 -0.40746648 -148.46952023 -0.00000017 0.00000004 0.31D-10 0.40D-11 82.31 9 1 1 1.09578320 -0.40746652 -148.46952028 -0.00000005 -0.00000016 0.29D-11 0.31D-12 92.16 Energies without level shift correction: 9 1 1 1.09578320 -0.37873156 -148.44078532 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00828810 0.00396648 Space S -0.12073655 0.03841010 Space P -0.24970692 0.05340661 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.7% S 24.5% 29.0% P 0.3% 31.6% 0.2% Initialization: 4.0% Other: 3.6% Total CPU: 92.2 seconds ===================================== gnormi= 1.00396648 gnorms= 0.03841010 gnormp= 0.05340661 gnorm= 1.09578320 ecorri= -0.00828810 ecorrs= -0.12073655 ecorrp= -0.24970692 ecorr= -0.40746652 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9550293 2222000220202 -0.1288818 2222000202220 -0.1231426 2222000/2\2/\ -0.0978087 222/0\02/\220 0.0758122 2222000022220 -0.0694788 22220002/\2/\ 0.0688036 222/00\2202/\ 0.0554474 222/00\/2\220 0.0539085 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 0.00396648 -0.00828808 0.38963263 Singles 0.03841010 -0.12073652 -0.25979401 Pairs 0.05340661 -0.24970691 -0.53730514 Total 1.09578320 -0.37873151 -0.40746652 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06205375 Nuclear energy 61.23094290 Kinetic energy 148.42651379 One electron energy -320.73028872 Two electron energy 111.02982554 Virial quotient -1.00028975 Correlation energy -0.40746652 !RSPT2 STATE 1.1 Energy -148.469520275270 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.55477968 Dipole moment /Debye 0.00000000 0.00000000 -1.41010929 !RSPT expec <1.1|H|1.1> -148.448724546983 Correlation energy -0.42370737 !RSPT3 STATE 1.1 Energy -148.485761123766 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 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 * 392.42 386.72 1.63 3.95 0.01 REAL TIME * 401.16 SEC DISK USED * 984.44 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.89841411 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-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= 0.33D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41135666 Zeroth-order valence energy: -13.83465384 Zeroth-order total energy: -103.01506760 First-order energy: -44.88334651 Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.53 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 1.03837062 -0.01151119 -147.90992530 -0.01151119 -0.33348017 0.38D-01 0.47D-01 18.44 2 1 1 1.09205793 -0.37713123 -148.27554534 -0.36562004 -0.00390578 0.63D-03 0.24D-03 40.94 3 1 1 1.09636353 -0.38147613 -148.27989024 -0.00434490 -0.00192159 0.28D-04 0.66D-05 63.34 4 1 1 1.09692134 -0.38174891 -148.28016302 -0.00027278 -0.00015394 0.14D-05 0.39D-06 85.89 5 1 1 1.09705490 -0.38179424 -148.28020835 -0.00004534 -0.00006474 0.10D-06 0.21D-07 108.00 6 1 1 1.09708104 -0.38180242 -148.28021653 -0.00000818 -0.00000822 0.71D-08 0.17D-08 129.96 7 1 1 1.09708836 -0.38180468 -148.28021879 -0.00000226 -0.00000309 0.62D-09 0.12D-09 152.16 8 1 1 1.09709005 -0.38180514 -148.28021925 -0.00000045 -0.00000050 0.53D-10 0.11D-10 174.14 9 1 1 1.09709057 -0.38180527 -148.28021938 -0.00000013 -0.00000018 0.53D-11 0.95D-12 196.34 Energies without level shift correction: 9 1 1 1.09709057 -0.35267810 -148.25109221 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00958770 0.00488532 Space S -0.11904339 0.04269813 Space P -0.22404701 0.04950712 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.3% S 18.9% 51.3% P 0.2% 18.8% 0.1% Initialization: 2.6% Other: 2.7% Total CPU: 196.3 seconds ===================================== gnormi= 1.00488532 gnorms= 0.04269813 gnormp= 0.04950712 gnorm= 1.09709057 ecorri= -0.00958770 ecorrs= -0.11904339 ecorrp= -0.22404701 ecorr= -0.38180527 Reference coefficients greater than 0.0500000 ============================================= 2222/002/0220 0.9473783 2222/002/0202 -0.1335974 2222/00/\/220 0.1132820 2222/000/2220 -0.0909935 2222/00//\220 -0.0733252 2222/00//\2\/ -0.0572615 2222/00//\2/\ 0.0564711 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 0.00488532 -0.00958767 0.36104611 Singles 0.04269813 -0.11904333 -0.25774996 Pairs 0.04950712 -0.22404699 -0.48510143 Total 1.09709057 -0.35267799 -0.38180527 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.89841411 Nuclear energy 61.23094290 Kinetic energy 148.04876644 One electron energy -317.34901474 Two electron energy 107.83785246 Virial quotient -1.00156336 Correlation energy -0.38180527 !RSPT2 STATE 1.2 Energy -148.280219380222 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.34387615 Dipole moment /Debye 0.00000000 0.00000000 0.87404598 !RSPT expec <1.2|H|1.2> -148.256367234294 Correlation energy -0.39270702 !RSPT3 STATE 1.2 Energy -148.291121125865 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 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 * 1282.59 890.17 386.72 1.63 3.95 0.01 REAL TIME * 1303.82 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06205375 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-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= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41135666 Zeroth-order valence energy: -7.63856311 Zeroth-order total energy: -96.81897687 First-order energy: -51.24307689 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 1.03503399 -0.01051020 -148.07256395 -0.01051020 -0.36973277 0.35D-01 0.55D-01 10.48 2 1 1 1.09290307 -0.40032625 -148.46238000 -0.38981605 -0.00092810 0.68D-03 0.38D-03 20.47 3 1 1 1.09236763 -0.40357475 -148.46562850 -0.00324850 -0.00218400 0.25D-04 0.82D-05 30.51 4 1 1 1.09290622 -0.40383566 -148.46588941 -0.00026091 0.00001469 0.10D-05 0.32D-06 40.40 5 1 1 1.09296879 -0.40385840 -148.46591215 -0.00002274 -0.00006556 0.53D-07 0.14D-07 50.25 6 1 1 1.09298363 -0.40386307 -148.46591682 -0.00000467 0.00000045 0.32D-08 0.74D-09 60.21 7 1 1 1.09298680 -0.40386408 -148.46591783 -0.00000101 -0.00000264 0.22D-09 0.44D-10 70.00 8 1 1 1.09298745 -0.40386422 -148.46591797 -0.00000014 0.00000001 0.16D-10 0.29D-11 79.95 9 1 1 1.09298766 -0.40386426 -148.46591801 -0.00000004 -0.00000013 0.13D-11 0.22D-12 89.73 Energies without level shift correction: 9 1 1 1.09298766 -0.37596796 -148.43802171 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00809485 0.00374001 Space S -0.11872297 0.03616136 Space P -0.24915015 0.05308629 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.7% S 24.8% 29.5% P 0.3% 31.9% 0.2% Initialization: 3.1% Other: 3.5% Total CPU: 89.7 seconds ===================================== gnormi= 1.00374001 gnorms= 0.03616136 gnormp= 0.05308629 gnorm= 1.09298766 ecorri= -0.00809485 ecorrs= -0.11872297 ecorrp= -0.24915015 ecorr= -0.40386426 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9550293 2222000220202 -0.1288818 2222000202220 -0.1231426 2222000/2\2/\ -0.0978087 222/0\02/\220 0.0758122 2222000022220 -0.0694788 22220002/\2/\ 0.0688036 222/00\2202/\ 0.0554474 222/00\/2\220 0.0539085 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 0.00374001 -0.00809482 0.38647329 Singles 0.03616136 -0.11872294 -0.25506406 Pairs 0.05308629 -0.24915015 -0.53527349 Total 1.09298766 -0.37596792 -0.40386426 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06205375 Nuclear energy 61.23094290 Kinetic energy 148.47380751 One electron energy -320.82146674 Two electron energy 111.12460583 Virial quotient -0.99994686 Correlation energy -0.40386426 !RSPT2 STATE 1.1 Energy -148.465918011789 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.56578989 Dipole moment /Debye 0.00000000 0.00000000 -1.43809446 !RSPT expec <1.1|H|1.1> -148.449750940871 Correlation energy -0.42374825 !RSPT3 STATE 1.1 Energy -148.485802002515 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 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 * 1666.81 384.22 890.17 386.72 1.63 3.95 0.01 REAL TIME * 1694.96 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.89841411 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-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= 0.33D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41135666 Zeroth-order valence energy: -10.17215812 Zeroth-order total energy: -99.35257188 First-order energy: -48.54584223 Diagonal Coupling coefficients finished. Storage:42968839 words, CPU-Time: 3.50 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 1.03243163 -0.00972949 -147.90814360 -0.00972949 -0.32665632 0.32D-01 0.45D-01 18.39 2 1 1 1.08365376 -0.36704734 -148.26546145 -0.35731785 -0.00363652 0.50D-03 0.21D-03 40.44 3 1 1 1.08736229 -0.37090440 -148.26931851 -0.00385706 -0.00171729 0.19D-04 0.51D-05 62.33 4 1 1 1.08781582 -0.37112680 -148.26954091 -0.00022240 -0.00013146 0.83D-06 0.23D-06 84.29 5 1 1 1.08791100 -0.37115912 -148.26957322 -0.00003232 -0.00005251 0.47D-07 0.12D-07 106.19 6 1 1 1.08792866 -0.37116463 -148.26957874 -0.00000552 -0.00000629 0.29D-08 0.68D-09 128.05 7 1 1 1.08793303 -0.37116599 -148.26958010 -0.00000136 -0.00000221 0.20D-09 0.44D-10 149.64 8 1 1 1.08793399 -0.37116623 -148.26958034 -0.00000024 -0.00000034 0.15D-10 0.31D-11 171.42 9 1 1 1.08793425 -0.37116629 -148.26958040 -0.00000006 -0.00000011 0.13D-11 0.24D-12 192.97 Energies without level shift correction: 9 1 1 1.08793425 -0.34478602 -148.24320013 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00905602 0.00423244 Space S -0.11387779 0.03596275 Space P -0.22185221 0.04773907 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.4% S 19.2% 51.4% P 0.3% 18.4% 0.1% Initialization: 2.7% Other: 2.7% Total CPU: 193.0 seconds ===================================== gnormi= 1.00423244 gnorms= 0.03596275 gnormp= 0.04773907 gnorm= 1.08793425 ecorri= -0.00905602 ecorrs= -0.11387779 ecorrp= -0.22185221 ecorr= -0.37116629 Reference coefficients greater than 0.0500000 ============================================= 2222/002/0220 0.9473783 2222/002/0202 -0.1335974 2222/00/\/220 0.1132820 2222/000/2220 -0.0909935 2222/00//\220 -0.0733252 2222/00//\2\/ -0.0572615 2222/00//\2/\ 0.0564711 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 0.00423244 -0.00905600 0.35166841 Singles 0.03596275 -0.11387775 -0.24518157 Pairs 0.04773907 -0.22185220 -0.47765313 Total 1.08793425 -0.34478594 -0.37116629 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.89841411 Nuclear energy 61.23094290 Kinetic energy 147.96944036 One electron energy -317.24427632 Two electron energy 107.74375302 Virial quotient -1.00202839 Correlation energy -0.37116629 !RSPT2 STATE 1.2 Energy -148.269580403127 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.32684644 Dipole moment /Debye 0.00000000 0.00000000 0.83076080 !RSPT expec <1.2|H|1.2> -148.258401090460 Correlation energy -0.39164218 !RSPT3 STATE 1.2 Energy -148.290056286197 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 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 * 2539.66 872.85 384.22 890.17 386.72 1.63 3.95 0.01 REAL TIME * 2580.20 SEC DISK USED * 1.55 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.290056286197 RS3 RS3 RS3 RS3 MULTI -148.29005629 -148.48580200 -148.29112113 -148.48576112 -147.89841411 ********************************************************************************************************************************** Molpro calculation terminated