Working directory : /state/partition1/1192707/molpro.RjULjN3uik/ Global scratch directory : /state/partition1/1192707/molpro.RjULjN3uik/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192707/molpro.RjULjN3uik/ 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 ***,CH3NO, CASPT3(4,4)/aug-cc-pVTZ S0, triplet 1A' calculation (piNO, pi*NO, sigmaNO memory,2000,m file,2,nitroso_sa2cas4_avtz_3ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -1.78426612 0.00000000 -1.07224050 N -0.00541753 0.00000000 1.08060391 O 2.18814985 0.00000000 0.43452135 H -0.77343975 0.00000000 -2.86415606 H -2.97471478 1.66801808 -0.86424584 H -2.97471478 -1.66801808 -0.86424584} BASIS=AVTZ INT {MULTI occ,11,3 closed,9,1 wf,24,1,0 wf,24,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,1,2} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,2} 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 * CH3NO, CASPT3(4,4)/aug-cc-pVTZ S0, triplet 1A' calculation (piNO, pi*N 64 bit serial version DATE: 10-Dec-21 TIME: 22:16:16 ********************************************************************************************************************************** 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 nitroso_sa2cas4_avtz_3ap.wfu assigned. Implementation=df Size= 22.09 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 24.00000000 _PROGRAM = MULTI _DMX(1:2) = -0.67472489 -0.43625276 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.54183055 -0.60826556 _DMX_SCF = -0.47941210 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.51060974 _HOMO = 10.10000000 _EHOMO = -0.30617871 _LUMO = 3.20000000 _ELUMO = 0.23830937 _ENERGY(1:2) = -168.98054116 -168.77778828 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.87916472 _ENUC = 70.43881426 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 20-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 09:56:55 _DMX_CC(1:2) = 4.03689796 4.03689796 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 2.10536000 2.10536000 _DMX_NUC(1:2) = 0.03881006 0.03881006 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.01430743 0.01430743 _SYM_CATION = 1.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 22.09 500 610 700 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 * 0.17 SEC DISK USED * 33.57 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 O S aug-cc-pVTZ selected for orbital group 3 Library entry O P aug-cc-pVTZ selected for orbital group 3 Library entry O D aug-cc-pVTZ selected for orbital group 3 Library entry O F aug-cc-pVTZ selected for orbital group 3 Library entry H S aug-cc-pVTZ selected for orbital group 4 Library entry H P aug-cc-pVTZ selected for orbital group 4 Library entry H D aug-cc-pVTZ selected for orbital group 4 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.784266120 0.000000000 -1.072240500 2 N 7.00 -0.005417530 0.000000000 1.080603910 3 O 8.00 2.188149850 0.000000000 0.434521350 4 H 1.00 -0.773439750 0.000000000 -2.864156060 5 H 1.00 -2.974714780 1.668018080 -0.864245840 6 H 1.00 -2.974714780 -1.668018080 -0.864245840 Bond lengths in Bohr (Angstrom) 1-2 2.792676379 1-4 2.057360281 1-5 2.059784966 1-6 2.059784966 2-3 2.286735779 ( 1.477820697) ( 1.088708175) ( 1.089991263) ( 1.089991263) ( 1.210088462) Bond angles 1-2-3 113.15463206 2-1-4 111.00630683 2-1-5 106.87541123 2-1-6 106.87541123 4-1-5 111.83339330 4-1-6 111.83339330 5-1-6 108.15319059 NUCLEAR CHARGE: 24 NUMBER OF PRIMITIVE AOS: 282 NUMBER OF SYMMETRY AOS: 249 NUMBER OF CONTRACTIONS: 207 ( 129A' + 78A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 15 ( 11A' + 4A" ) NUCLEAR REPULSION ENERGY 70.43881426 Eigenvalues of metric 1 0.473E-04 0.739E-04 0.153E-03 0.382E-03 0.511E-03 0.779E-03 0.101E-02 0.117E-02 2 0.937E-04 0.849E-03 0.156E-02 0.200E-02 0.343E-02 0.466E-02 0.597E-02 0.671E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 703.070 MB (compressed) written to integral file ( 62.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 117408681. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998580 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 141705691. AND WROTE 116123699. INTEGRALS IN 336 RECORDS. CPU TIME: 1.35 SEC, REAL TIME: 2.02 SEC SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.32 SEC, REAL TIME: 1.79 SEC FILE SIZES: FILE 1: 734.3 MBYTE, FILE 4: 1409.3 MBYTE, TOTAL: 2143.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 601.88 500 700 610 900 950 970 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 22.09 500 610 700 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 * 7.35 7.23 0.02 REAL TIME * 9.38 SEC DISK USED * 2.02 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 ( 9 1 ) Number of active orbitals: 4 ( 2 2 ) Number of external orbitals: 193 ( 118 75 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 7 (8 determinants, 16 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: 1543 ( 20 closed/active, 1137 closed/virtual, 0 active/active, 386 active/virtual ) Total number of variables: 1571 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 3 4 0 -168.87916472 -168.87916472 -0.00000000 0.00000000 0.00000000 0.00000000 0.86E-10 1.43 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.25E-11) Final energy: -168.87916472 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 0.99899 3.1 2.00000 0.00000 1 1 s 1.00052 4.1 2.00000 0.00000 2 2 s 0.40085 3 2 s 0.77486 5.1 2.00000 0.00000 1 2 s 0.59059 2 2 s 0.42704 3 2 s -0.48437 5 1 s 0.30888 6.1 2.00000 0.00000 1 2 s -0.45345 1 1 pz 0.27882 2 2 s 0.61361 4 1 s -0.36340 5 1 s -0.41210 7.1 2.00000 0.00000 1 1 px 0.34337 2 1 pz -0.43851 3 1 pz -0.62626 5 1 s -0.36073 8.1 2.00000 0.00000 1 1 px -0.43823 1 1 pz 0.45951 3 1 pz -0.28791 4 1 s -0.68491 4 3 s 0.36041 5 1 s 0.44125 9.1 2.00000 0.00000 1 1 px 0.27918 1 1 pz 0.30367 2 1 pz -0.58578 3 1 pz 0.62348 10.1 1.00000 0.00000 2 1 px 0.58753 3 1 px -0.68318 11.1 1.00000 0.00000 1 4 s -0.28015 2 2 s 0.70842 2 4 s 0.63351 2 5 s 0.37294 2 1 px 1.05269 2 1 pz -0.39314 3 2 s -0.59696 3 4 s -0.64815 3 5 s -0.42416 3 1 px 1.10612 3 1 pz -0.32733 4 3 s 0.25750 1.2 2.00000 0.00000 1 1 py 0.66491 5 1 s 0.83034 5 3 s -0.40633 2.2 1.00000 0.00000 2 1 py 0.58432 3 1 py 0.69189 3.2 1.00000 0.00000 2 1 py 0.81287 3 1 py -0.75424 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.96748175 20 02 -0.21022518 02 20 -0.07486796 ba ab 0.06398262 ab ba 0.06398262 Energy: -168.98054116 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99468612 02 aa -0.08898037 Energy: -168.77778828 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -168.980541163862 Nuclear energy 70.43881426 Kinetic energy 168.82017168 One electron energy -369.56276127 Two electron energy 130.14340585 Virial ratio 2.00094994 !MCSCF STATE 1.1 Singlet Dipole moment -0.67472489 0.00000000 -0.54183055 Dipole moment /Debye -1.71497961 0.00000000 -1.37719588 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -168.777788284506 Nuclear energy 70.43881426 Kinetic energy 169.43920039 One electron energy -369.45679212 Two electron energy 130.24018957 Virial ratio 1.99609646 !MCSCF STATE 1.1 Triplet Dipole moment -0.43625276 0.00000000 -0.60826556 Dipole moment /Debye -1.10884392 0.00000000 -1.54605683 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 Singlet|DMX|1.1 Singlet> -0.674724890476 au = -1.714979610744 Debye !MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -0.436252761148 au = -1.108843917069 Debye !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.541830545643 au = -1.377195878457 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.608265555471 au = -1.546056830383 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.63304 3 1 s 0.99815 2.1 2.00000 -15.64128 2 1 s 0.99899 3.1 2.00000 -11.25912 1 1 s 1.00052 4.1 2.00000 -1.26079 2 2 s 0.40085 3 2 s 0.77486 5.1 2.00000 -1.06430 1 2 s 0.59059 2 2 s 0.42704 3 2 s -0.48437 5 1 s 0.30888 6.1 2.00000 -0.82024 1 2 s -0.45345 1 1 pz 0.27882 2 2 s 0.61361 4 1 s -0.36340 5 1 s -0.41210 7.1 2.00000 -0.69299 1 1 px 0.34337 2 1 pz -0.43851 3 1 pz -0.62626 5 1 s -0.36073 8.1 2.00000 -0.57532 1 1 px -0.43823 1 1 pz 0.45951 3 1 pz -0.28791 4 1 s -0.68491 4 3 s 0.36041 5 1 s 0.44125 9.1 2.00000 -0.40915 1 1 px 0.27918 1 1 pz 0.30367 2 1 pz -0.58578 3 1 pz 0.62348 10.1 1.97769 -0.93466 2 1 px 0.58645 3 1 px -0.68430 11.1 0.02243 0.86664 1 4 s -0.27999 2 2 s 0.70865 2 4 s 0.63328 2 5 s 0.37281 2 1 px 1.05329 2 1 pz -0.39339 3 2 s -0.59678 3 4 s -0.64825 3 5 s -0.42414 3 1 px 1.10543 3 1 pz -0.32712 4 3 s 0.25750 1.2 2.00000 -0.59965 1 1 py 0.66491 5 1 s 0.83034 5 3 s -0.40633 2.2 1.44769 -0.46973 2 1 py 0.55106 3 1 py 0.72175 3.2 0.55219 0.02895 2 1 py 0.83577 3 1 py -0.72572 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) ======================================= 20 20 0.96534626 20 02 -0.20812542 02 20 -0.07461039 ab ba 0.06354483 ba ab 0.06354483 Energy: -168.98054116 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99470456 02 aa -0.08899882 Energy: -168.77778828 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 9.96 2.61 7.23 0.02 REAL TIME * 12.23 SEC DISK USED * 2.02 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: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 411 conf 566 CSFs N-1 el internal: 597 conf 1329 CSFs N-2 el internal: 430 conf 1423 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 7 ( 6 1 ) Number of active orbitals: 4 ( 2 2 ) Number of external orbitals: 193 ( 118 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.97 sec, npass= 1 Memory used: 1.74 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.98054116 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 121 Number of N-1 electron functions: 1329 Number of internal configurations: 292 Number of singly external configurations: 128571 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1268263 Total number of uncontracted configurations: 13623878 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69454638 Zeroth-order valence energy: -13.72305667 Zeroth-order total energy: -109.97878879 First-order energy: -59.00175238 Diagonal Coupling coefficients finished. Storage: 286771 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 233484 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 1.02516150 -0.00754845 -168.98808961 -0.00754845 -0.48231012 0.25D-01 0.87D-01 1.59 2 1 1 1.11449141 -0.52215923 -169.50270040 -0.51461078 -0.00031988 0.28D-03 0.14D-03 1.72 3 1 1 1.11555080 -0.52416089 -169.50470206 -0.00200166 -0.00127511 0.11D-04 0.23D-05 1.86 4 1 1 1.11569637 -0.52425267 -169.50479383 -0.00009177 0.00000364 0.43D-06 0.12D-06 2.00 5 1 1 1.11573189 -0.52426534 -169.50480650 -0.00001268 -0.00003873 0.25D-07 0.50D-08 2.13 6 1 1 1.11573594 -0.52426671 -169.50480788 -0.00000137 0.00000002 0.15D-08 0.30D-09 2.27 7 1 1 1.11573753 -0.52426713 -169.50480829 -0.00000042 -0.00000165 0.11D-09 0.17D-10 2.41 8 1 1 1.11573771 -0.52426717 -169.50480833 -0.00000004 -0.00000001 0.78D-11 0.12D-11 2.55 Energies without level shift correction: 8 1 1 1.11573771 -0.48954585 -169.47008702 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00585218 0.00255167 Space S -0.09066591 0.02582282 Space P -0.39302777 0.08736323 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 3.5% 2.0% P 0.8% 18.4% 11.0% Initialization: 60.8% Other: 3.1% Total CPU: 2.6 seconds ===================================== gnormi= 1.00255167 gnorms= 0.02582282 gnormp= 0.08736323 gnorm= 1.11573771 ecorri= -0.00585218 ecorrs= -0.09066591 ecorrp= -0.39302777 ecorr= -0.52426717 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9653463 22222220202 -0.2081254 222222/\2/\ -0.1056491 22222202220 -0.0746103 222222202/\ 0.0705457 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 0.00255167 -0.00585216 0.51173256 Singles 0.02582282 -0.09066583 -0.19419279 Pairs 0.08736323 -0.39302774 -0.84180694 Total 1.11573771 -0.48954573 -0.52426717 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98054116 Nuclear energy 70.43881426 Kinetic energy 169.18819452 One electron energy -369.28187101 Two electron energy 129.33824841 Virial quotient -1.00187137 Correlation energy -0.52426717 !RSPT2 STATE 1.1 Energy -169.504808331600 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.67284561 0.00000000 -0.55998596 Dipole moment /Debye -1.71020297 0.00000000 -1.42334235 !RSPT expec <1.1|H|1.1> -169.470026332351 Correlation energy -0.54613707 !RSPT3 STATE 1.1 Energy -169.526678234248 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 16.50 6.54 2.61 7.23 0.02 REAL TIME * 19.30 SEC DISK USED * 2.02 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: 24 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 377 conf 687 CSFs N-1 el internal: 471 conf 1767 CSFs N-2 el internal: 234 conf 1933 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 7 ( 6 1 ) Number of active orbitals: 4 ( 2 2 ) Number of external orbitals: 193 ( 118 75 ) 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 -168.77778828 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.52D+00 Number of N-2 electron functions: 117 Number of N-1 electron functions: 1767 Number of internal configurations: 327 Number of singly external configurations: 170623 Number of doubly external configurations: 1099916 Total number of contracted configurations: 1270866 Total number of uncontracted configurations: 18460904 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.38D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69454638 Zeroth-order valence energy: -13.09866082 Zeroth-order total energy: -109.35439294 First-order energy: -59.42339535 Diagonal Coupling coefficients finished. Storage: 286331 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238487 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 1.02665578 -0.00799673 -168.78578502 -0.00799673 -0.48883178 0.27D-01 0.90D-01 0.09 2 1 1 1.11842847 -0.52700926 -169.30479754 -0.51901253 0.00004362 0.45D-03 0.15D-03 0.24 3 1 1 1.11952083 -0.52940455 -169.30719284 -0.00239529 -0.00163830 0.20D-04 0.30D-05 0.39 4 1 1 1.11969578 -0.52952675 -169.30731504 -0.00012220 0.00003448 0.11D-05 0.17D-06 0.54 5 1 1 1.11975195 -0.52954703 -169.30733532 -0.00002028 -0.00006169 0.83D-07 0.77D-08 0.69 6 1 1 1.11975587 -0.52954849 -169.30733678 -0.00000146 0.00000213 0.76D-08 0.53D-09 0.84 7 1 1 1.11975884 -0.52954931 -169.30733760 -0.00000082 -0.00000322 0.81D-09 0.33D-10 0.99 8 1 1 1.11975896 -0.52954933 -169.30733761 -0.00000001 0.00000018 0.98D-10 0.27D-11 1.14 Energies without level shift correction: 8 1 1 1.11975896 -0.49362164 -169.27140992 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00378657 0.00228623 Space S -0.09254006 0.02760312 Space P -0.39729501 0.08986962 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 7.0% 5.3% P 0.9% 50.0% 24.6% Initialization: 6.1% Other: 6.1% Total CPU: 1.1 seconds ===================================== gnormi= 1.00228623 gnorms= 0.02760312 gnormp= 0.08986962 gnorm= 1.11975896 ecorri= -0.00378657 ecorrs= -0.09254006 ecorrp= -0.39729501 ecorr= -0.52954933 Reference coefficients greater than 0.0500000 ============================================= 222222202// 0.9947046 222222022// -0.0889988 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 0.00228623 -0.00378655 0.52142474 Singles 0.02760312 -0.09253988 -0.19855077 Pairs 0.08986962 -0.39729496 -0.85242330 Total 1.11975896 -0.49362139 -0.52954933 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.77778828 Nuclear energy 70.43881426 Kinetic energy 169.75733376 One electron energy -369.15043540 Two electron energy 129.40428352 Virial quotient -0.99734918 Correlation energy -0.52954933 !RSPT2 STATE 1.1 Energy -169.307337611826 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.44803256 0.00000000 -0.60387994 Dipole moment /Debye -1.13878518 0.00000000 -1.53490970 !RSPT expec <1.1|H|1.1> -169.266210738329 Correlation energy -0.54691543 !RSPT3 STATE 1.1 Energy -169.324703715218 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 21.61 5.11 6.54 2.61 7.23 0.02 REAL TIME * 24.77 SEC DISK USED * 2.02 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: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 411 conf 566 CSFs N-1 el internal: 597 conf 1329 CSFs N-2 el internal: 430 conf 1423 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 7 ( 6 1 ) Number of active orbitals: 4 ( 2 2 ) Number of external orbitals: 193 ( 118 75 ) 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 -168.98054116 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 121 Number of N-1 electron functions: 1329 Number of internal configurations: 292 Number of singly external configurations: 128571 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1268263 Total number of uncontracted configurations: 13623878 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69454638 Zeroth-order valence energy: -9.28625937 Zeroth-order total energy: -105.54199148 First-order energy: -63.43854968 Diagonal Coupling coefficients finished. Storage: 286771 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 233484 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 1.02432008 -0.00729602 -168.98783719 -0.00729602 -0.48078817 0.24D-01 0.87D-01 0.10 2 1 1 1.11325727 -0.52019738 -169.50073854 -0.51290136 -0.00034995 0.26D-03 0.14D-03 0.24 3 1 1 1.11428568 -0.52214799 -169.50268915 -0.00195061 -0.00124505 0.10D-04 0.22D-05 0.38 4 1 1 1.11442679 -0.52223657 -169.50277773 -0.00008858 0.00000226 0.38D-06 0.12D-06 0.51 5 1 1 1.11446034 -0.52224853 -169.50278970 -0.00001196 -0.00003722 0.21D-07 0.47D-08 0.65 6 1 1 1.11446417 -0.52224983 -169.50279099 -0.00000130 -0.00000005 0.12D-08 0.28D-09 0.79 7 1 1 1.11446563 -0.52225021 -169.50279137 -0.00000038 -0.00000155 0.78D-10 0.16D-10 0.93 8 1 1 1.11446579 -0.52225024 -169.50279140 -0.00000003 -0.00000001 0.54D-11 0.11D-11 1.07 Energies without level shift correction: 8 1 1 1.11446579 -0.48791050 -169.46845167 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00571675 0.00240796 Space S -0.08972263 0.02499964 Space P -0.39247112 0.08705819 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 2.8% 3.7% P 1.9% 45.8% 31.8% Initialization: 6.5% Other: 7.5% Total CPU: 1.1 seconds ===================================== gnormi= 1.00240796 gnorms= 0.02499964 gnormp= 0.08705819 gnorm= 1.11446579 ecorri= -0.00571675 ecorrs= -0.08972263 ecorrp= -0.39247112 ecorr= -0.52225024 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9653463 22222220202 -0.2081254 222222/\2/\ -0.1056491 22222202220 -0.0746103 222222202/\ 0.0705457 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 0.00240796 -0.00571673 0.51001193 Singles 0.02499964 -0.08972256 -0.19207476 Pairs 0.08705819 -0.39247109 -0.84018741 Total 1.11446579 -0.48791039 -0.52225024 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98054116 Nuclear energy 70.43881426 Kinetic energy 169.18384534 One electron energy -369.27723111 Two electron energy 129.33562545 Virial quotient -1.00188520 Correlation energy -0.52225024 !RSPT2 STATE 1.1 Energy -169.502791404421 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.67165818 0.00000000 -0.55448364 Dipole moment /Debye -1.70718480 0.00000000 -1.40935685 !RSPT expec <1.1|H|1.1> -169.470447892438 Correlation energy -0.54598430 !RSPT3 STATE 1.1 Energy -169.526525461693 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 26.68 5.06 5.11 6.54 2.61 7.23 0.02 REAL TIME * 30.18 SEC DISK USED * 2.02 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: 24 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 377 conf 687 CSFs N-1 el internal: 471 conf 1767 CSFs N-2 el internal: 234 conf 1933 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 7 ( 6 1 ) Number of active orbitals: 4 ( 2 2 ) Number of external orbitals: 193 ( 118 75 ) 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 -168.77778828 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.52D+00 Number of N-2 electron functions: 117 Number of N-1 electron functions: 1767 Number of internal configurations: 327 Number of singly external configurations: 170623 Number of doubly external configurations: 1099916 Total number of contracted configurations: 1270866 Total number of uncontracted configurations: 18460904 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.38D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69454638 Zeroth-order valence energy: -8.85781655 Zeroth-order total energy: -105.11354867 First-order energy: -63.66423962 Diagonal Coupling coefficients finished. Storage: 286331 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238487 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 1.02385452 -0.00715635 -168.78494464 -0.00715635 -0.48330059 0.24D-01 0.88D-01 0.08 2 1 1 1.11367122 -0.51979537 -169.29758366 -0.51263902 -0.00001010 0.36D-03 0.14D-03 0.23 3 1 1 1.11454949 -0.52195264 -169.29974092 -0.00215726 -0.00150403 0.15D-04 0.26D-05 0.38 4 1 1 1.11470499 -0.52206001 -169.29984830 -0.00010737 0.00002381 0.70D-06 0.15D-06 0.52 5 1 1 1.11475043 -0.52207640 -169.29986469 -0.00001639 -0.00005283 0.46D-07 0.63D-08 0.68 6 1 1 1.11475410 -0.52207771 -169.29986600 -0.00000131 0.00000115 0.34D-08 0.40D-09 0.83 7 1 1 1.11475625 -0.52207830 -169.29986659 -0.00000059 -0.00000250 0.30D-09 0.23D-10 0.97 8 1 1 1.11475638 -0.52207832 -169.29986661 -0.00000002 0.00000008 0.30D-10 0.17D-11 1.12 Energies without level shift correction: 8 1 1 1.11475638 -0.48765141 -169.26543969 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00340714 0.00156767 Space S -0.08925402 0.02464555 Space P -0.39499025 0.08854316 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 4.5% 5.4% P 0.9% 50.0% 23.2% Initialization: 4.5% Other: 10.7% Total CPU: 1.1 seconds ===================================== gnormi= 1.00156767 gnorms= 0.02464555 gnormp= 0.08854316 gnorm= 1.11475638 ecorri= -0.00340714 ecorrs= -0.08925402 ecorrp= -0.39499025 ecorr= -0.52207832 Reference coefficients greater than 0.0500000 ============================================= 222222202// 0.9947046 222222022// -0.0889988 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 0.00156767 -0.00340713 0.51478280 Singles 0.02464555 -0.08925390 -0.19111011 Pairs 0.08854316 -0.39499021 -0.84575101 Total 1.11475638 -0.48765123 -0.52207832 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.77778828 Nuclear energy 70.43881426 Kinetic energy 169.75558988 One electron energy -369.15222379 Two electron energy 129.41354292 Virial quotient -0.99731542 Correlation energy -0.52207832 !RSPT2 STATE 1.1 Energy -169.299866605986 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.44024467 0.00000000 -0.60117645 Dipole moment /Debye -1.11899033 0.00000000 -1.52803812 !RSPT expec <1.1|H|1.1> -169.266906144328 Correlation energy -0.54524726 !RSPT3 STATE 1.1 Energy -169.323035549190 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 628.62 500 700 610 900 950 970 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 22.09 500 610 700 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 * 31.80 5.11 5.06 5.11 6.54 2.61 7.23 0.02 REAL TIME * 35.65 SEC DISK USED * 2.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.323035549190 RS3 RS3 RS3 RS3 MULTI -169.32303555 -169.52652546 -169.32470372 -169.52667823 -168.77778828 ********************************************************************************************************************************** Molpro calculation terminated