Working directory : /state/partition1/1192711/molpro.Td3Rmab0UI/ Global scratch directory : /state/partition1/1192711/molpro.Td3Rmab0UI/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192711/molpro.Td3Rmab0UI/ 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(8,6)/aug-cc-pVTZ S0, triplet 1A" calculation (nO, nN, piNO, pi*NO, memory,2000,m file,2,nitroso_sa2cas6_avtz_3as.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,7,1 wf,24,1,0 wf,24,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,2,2} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,2,2} Commands initialized (810), CPU time= 0.01 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(8,6)/aug-cc-pVTZ S0, triplet 1A" calculation (nO, nN, pi 64 bit serial version DATE: 10-Dec-21 TIME: 22:28:43 ********************************************************************************************************************************** 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_sa2cas6_avtz_3as.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) = -0.70759194 -0.72977422 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.57624606 -0.52997717 _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) = -168.98298164 -168.93473741 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.95885953 _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) = 7.96131697 7.96131697 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.68887526 5.68887526 _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 0.01 REAL TIME * 0.18 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: 2.01 SEC SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 1.76 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 * 7.33 7.20 0.01 REAL TIME * 9.37 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: 8 ( 7 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 57 (113 determinants, 225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 56 (64 determinants, 120 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: 1553 ( 30 closed/active, 901 closed/virtual, 0 active/active, 622 active/virtual ) Total number of variables: 1730 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 5 4 0 -168.95885953 -168.95885953 0.00000000 0.00000001 0.00000000 0.00000000 0.13E-07 1.50 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.56E-09) Final energy: -168.95885953 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99823 2.1 2.00000 0.00000 2 1 s 0.99902 3.1 2.00000 0.00000 1 1 s 1.00055 4.1 2.00000 0.00000 2 2 s 0.38073 3 2 s 0.77841 5.1 2.00000 0.00000 1 2 s 0.59308 2 2 s 0.42079 3 2 s -0.49858 5 1 s 0.31686 6.1 2.00000 0.00000 1 2 s -0.43628 1 1 px 0.27059 1 1 pz 0.35190 2 2 s 0.50247 4 1 s -0.38518 5 1 s -0.47834 7.1 2.00000 0.00000 1 1 px -0.53138 1 1 pz 0.42646 4 1 s -0.67763 4 3 s 0.36387 5 1 s 0.51853 5 3 s -0.26336 8.1 1.00000 0.00000 2 2 s -0.42116 2 1 pz -0.54222 3 1 pz -0.57041 9.1 1.00000 0.00000 2 1 px -0.58628 3 1 px 0.73537 10.1 1.00000 0.00000 2 2 s -0.25345 2 1 pz -0.53757 3 1 pz 0.77406 11.1 1.00000 0.00000 2 2 s 0.66356 2 4 s 0.52706 2 5 s 0.31952 2 1 px 1.05109 2 1 pz -0.35827 3 2 s -0.54179 3 4 s -0.57042 3 5 s -0.37653 3 1 px 1.09322 3 1 pz -0.31586 1.2 2.00000 0.00000 1 1 py 0.67596 5 1 s 0.84075 5 3 s -0.41632 2.2 1.00000 0.00000 2 1 py 0.54987 3 1 py 0.70674 3.2 1.00000 0.00000 2 1 py 0.83646 3 1 py -0.71643 CI Coefficients of symmetry 1 ============================= 2220 20 0.96497813 2220 02 -0.19564719 2200 22 -0.07537587 2022 20 -0.07061036 2b2a ab -0.06326905 2a2b ba -0.06326905 Energy: -168.98298164 CI Coefficients of symmetry 2 ============================= 22a0 2a 0.97716653 a220 a2 -0.13347877 20a2 2a -0.07087888 2baa a2 -0.06258651 ab2a 2a 0.06098911 22a0 a2 0.05596009 aa2b 2a -0.05471149 2aab a2 0.05225023 Energy: -168.93473741 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.982981639042 Nuclear energy 70.43881426 Kinetic energy 168.80238260 One electron energy -369.55202734 Two electron energy 130.13023144 Virial ratio 2.00106988 !MCSCF STATE 1.1 Dipole moment -0.70759193 0.00000000 -0.57624605 Dipole moment /Debye -1.79851929 0.00000000 -1.46467138 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -168.934737411958 Nuclear energy 70.43881426 Kinetic energy 169.01709039 One electron energy -369.77871397 Two electron energy 130.40516230 Virial ratio 1.99951275 !MCSCF STATE 1.2 Dipole moment -0.72977421 0.00000000 -0.52997716 Dipole moment /Debye -1.85490102 0.00000000 -1.34706758 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|DMX|1.1> -0.707591929977 au = -1.798519292480 Debye !MCSCF expec <1.2|DMX|1.2> -0.729774208388 au = -1.854901020399 Debye !MCSCF expec <1.1|DMZ|1.1> -0.576246054965 au = -1.464671377899 Debye !MCSCF expec <1.2|DMZ|1.2> -0.529977162645 au = -1.347067584027 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.62392 3 1 s 0.99823 2.1 2.00000 -15.64069 2 1 s 0.99902 3.1 2.00000 -11.27382 1 1 s 1.00055 4.1 2.00000 -1.28848 2 2 s 0.38073 3 2 s 0.77841 5.1 2.00000 -1.06174 1 2 s 0.59308 2 2 s 0.42079 3 2 s -0.49858 5 1 s 0.31686 6.1 2.00000 -0.80175 1 2 s -0.43628 1 1 px 0.27059 1 1 pz 0.35190 2 2 s 0.50247 4 1 s -0.38518 5 1 s -0.47834 7.1 2.00000 -0.60242 1 1 px -0.53138 1 1 pz 0.42646 4 1 s -0.67763 4 3 s 0.36387 5 1 s 0.51853 5 3 s -0.26336 8.1 1.97575 -0.91637 2 2 s -0.35329 2 1 px -0.58093 3 1 px 0.64317 3 1 pz -0.27805 9.1 1.98016 -0.62723 2 2 s -0.26347 2 1 pz -0.55460 3 1 px -0.36427 3 1 pz -0.55891 10.1 1.50959 -0.29707 2 2 s -0.27727 2 1 pz -0.57970 3 1 pz 0.73055 11.1 0.02836 0.83479 2 2 s 0.66487 2 4 s 0.52723 2 5 s 0.31982 2 1 px 1.05188 2 1 pz -0.35666 3 2 s -0.54173 3 4 s -0.57076 3 5 s -0.37671 3 1 px 1.09162 3 1 pz -0.31812 1.2 2.00000 -0.59851 1 1 py 0.67596 5 1 s 0.84075 5 3 s -0.41632 2.2 1.93547 -0.58229 2 1 py 0.52668 3 1 py 0.72616 3.2 0.57066 0.00782 2 1 py 0.85125 3 1 py -0.69674 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220 20 0.96199958 2220 02 -0.19269818 2200 22 -0.07740374 2220 ba -0.06978971 2220 ab 0.06978971 0222 20 -0.06709558 b22a ab -0.06097654 a22b ba -0.06097654 Energy: -168.98298164 CI Coefficients of symmetry 2 ============================= 22a0 2a 0.97581147 2a20 a2 -0.14114842 2a20 2a -0.06947193 02a2 2a -0.06652161 b2aa a2 -0.06012029 ba2a 2a -0.05752878 aa2b 2a 0.05507759 Energy: -168.93473741 ********************************************************************************************************************************** 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 * 10.05 2.71 7.20 0.01 REAL TIME * 12.34 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: 50 conf 57 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1521 conf 6094 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: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 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: 0.99 sec, npass= 1 Memory used: 1.74 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.98298164 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 484 Number of singly external configurations: 310238 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1450122 Total number of uncontracted configurations: 57520916 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69436522 Zeroth-order valence energy: -13.73079588 Zeroth-order total energy: -109.98634684 First-order energy: -58.99663480 Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02596532 -0.00778960 -168.99077124 -0.00778960 -0.48466138 0.26D-01 0.87D-01 1.62 2 1 1 1.11393368 -0.52157460 -169.50455624 -0.51378500 0.00024109 0.23D-03 0.12D-03 1.87 3 1 1 1.11466133 -0.52307871 -169.50606035 -0.00150411 -0.00104971 0.74D-05 0.13D-05 2.12 4 1 1 1.11476192 -0.52313874 -169.50612038 -0.00006003 0.00001108 0.24D-06 0.62D-07 2.36 5 1 1 1.11478295 -0.52314603 -169.50612767 -0.00000729 -0.00002598 0.12D-07 0.18D-08 2.61 6 1 1 1.11478490 -0.52314667 -169.50612831 -0.00000064 0.00000027 0.56D-09 0.10D-09 2.86 7 1 1 1.11478565 -0.52314688 -169.50612852 -0.00000021 -0.00000091 0.34D-10 0.44D-11 3.10 Energies without level shift correction: 7 1 1 1.11478565 -0.48871118 -169.47169282 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00354721 0.00138038 Space S -0.09247913 0.02627649 Space P -0.39268484 0.08712877 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 4.8% 2.6% P 0.6% 29.4% 8.4% Initialization: 50.6% Other: 2.9% Total CPU: 3.1 seconds ===================================== gnormi= 1.00138038 gnorms= 0.02627649 gnormp= 0.08712877 gnorm= 1.11478565 ecorri= -0.00354721 ecorrs= -0.09247913 ecorrp= -0.39268484 ecorr= -0.52314688 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9619996 22222220202 -0.1926981 2222/22\2/\ 0.1013564 222222202/\ 0.0986973 22222200222 -0.0774039 22220222220 -0.0670955 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 0.00138038 -0.00354720 0.51555254 Singles 0.02627649 -0.09247911 -0.19799082 Pairs 0.08712877 -0.39268483 -0.84070860 Total 1.11478565 -0.48871114 -0.52314688 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98298164 Nuclear energy 70.43881426 Kinetic energy 169.19778210 One electron energy -369.30466248 Two electron energy 129.35971970 Virial quotient -1.00182240 Correlation energy -0.52314688 !RSPT2 STATE 1.1 Energy -169.506128517096 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.70314170 0.00000000 -0.57163064 Dipole moment /Debye -1.78720795 0.00000000 -1.45294017 !RSPT expec <1.1|H|1.1> -169.471554886181 Correlation energy -0.54465447 !RSPT3 STATE 1.1 Energy -169.527636107986 ********************************************************************************************************************************** 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 * 18.92 8.86 2.71 7.20 0.01 REAL TIME * 21.70 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: 2 Triplet Number of electrons: 24 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 40 conf 56 CSFs N elec internal: 610 conf 1140 CSFs N-1 el internal: 1326 conf 5094 CSFs N-2 el internal: 1281 conf 10606 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: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.93473741 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 5094 Number of internal configurations: 576 Number of singly external configurations: 492388 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1632364 Total number of uncontracted configurations: 100006028 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69436522 Zeroth-order valence energy: -13.08311423 Zeroth-order total energy: -109.33866519 First-order energy: -59.59607223 Diagonal Coupling coefficients finished. Storage: 411001 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 244717 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 1.03771280 -0.01131384 -168.94605125 -0.01131384 -0.50352415 0.38D-01 0.87D-01 0.13 2 1 1 1.12585442 -0.54192145 -169.47665887 -0.53060761 0.00039709 0.37D-03 0.13D-03 0.48 3 1 1 1.12627365 -0.54362072 -169.47835813 -0.00169927 -0.00121031 0.11D-04 0.18D-05 0.82 4 1 1 1.12645458 -0.54371284 -169.47845025 -0.00009212 0.00001955 0.40D-06 0.88D-07 1.16 5 1 1 1.12648109 -0.54372212 -169.47845953 -0.00000928 -0.00003245 0.21D-07 0.26D-08 1.51 6 1 1 1.12648447 -0.54372321 -169.47846063 -0.00000109 0.00000070 0.12D-08 0.17D-09 1.86 7 1 1 1.12648555 -0.54372352 -169.47846093 -0.00000031 -0.00000125 0.79D-10 0.69D-11 2.21 8 1 1 1.12648566 -0.54372355 -169.47846096 -0.00000003 0.00000003 0.57D-11 0.49D-12 2.55 Energies without level shift correction: 8 1 1 1.12648566 -0.50577785 -169.44051526 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00270246 0.00120293 Space S -0.11219728 0.03809993 Space P -0.39087811 0.08718280 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 8.2% 8.2% P 0.8% 63.1% 11.0% Initialization: 3.1% Other: 5.1% Total CPU: 2.6 seconds ===================================== gnormi= 1.00120293 gnorms= 0.03809993 gnormp= 0.08718280 gnorm= 1.12648566 ecorri= -0.00270246 ecorrs= -0.11219728 ecorrp= -0.39087811 ecorr= -0.54372355 Reference coefficients greater than 0.0500000 ============================================= 222222/022/ 0.9758115 22222/202/2 -0.1411483 22222/2022/ -0.0694713 222202/222/ -0.0665218 2222/2/\2/2 0.0655186 2222//2\22/ 0.0653731 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 0.00120293 -0.00270246 0.53791305 Singles 0.03809993 -0.11219723 -0.24122958 Pairs 0.08718280 -0.39087809 -0.84040702 Total 1.12648566 -0.50577778 -0.54372355 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.93473741 Nuclear energy 70.43881426 Kinetic energy 169.31744879 One electron energy -369.40153627 Two electron energy 129.48426105 Virial quotient -1.00095095 Correlation energy -0.54372355 !RSPT2 STATE 1.2 Energy -169.478460961673 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.72118314 0.00000000 -0.54032301 Dipole moment /Debye -1.83306471 0.00000000 -1.37336411 !RSPT expec <1.2|H|1.2> -169.425461294237 Correlation energy -0.55279342 !RSPT3 STATE 1.2 Energy -169.487530831725 ********************************************************************************************************************************** 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 * 28.23 9.32 8.86 2.71 7.20 0.01 REAL TIME * 31.43 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: 50 conf 57 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1521 conf 6094 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: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.98298164 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 484 Number of singly external configurations: 310238 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1450122 Total number of uncontracted configurations: 57520916 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69436522 Zeroth-order valence energy: -9.29817963 Zeroth-order total energy: -105.55373058 First-order energy: -63.42925105 Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238519 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 1.02509184 -0.00752755 -168.99050919 -0.00752755 -0.48300457 0.25D-01 0.87D-01 0.11 2 1 1 1.11268548 -0.51952880 -169.50251044 -0.51200125 0.00020823 0.21D-03 0.11D-03 0.36 3 1 1 1.11338554 -0.52099172 -169.50397336 -0.00146293 -0.00102140 0.68D-05 0.13D-05 0.60 4 1 1 1.11348405 -0.52104982 -169.50403145 -0.00005809 0.00000957 0.21D-06 0.59D-07 0.84 5 1 1 1.11350379 -0.52105665 -169.50403829 -0.00000684 -0.00002477 0.96D-08 0.17D-08 1.09 6 1 1 1.11350569 -0.52105727 -169.50403891 -0.00000062 0.00000020 0.44D-09 0.92D-10 1.34 7 1 1 1.11350636 -0.52105746 -169.50403910 -0.00000019 -0.00000085 0.24D-10 0.39D-11 1.58 Energies without level shift correction: 7 1 1 1.11350636 -0.48700555 -169.46998719 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00347751 0.00131657 Space S -0.09148084 0.02543053 Space P -0.39204720 0.08675926 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 8.9% 5.1% P 1.3% 58.9% 15.2% Initialization: 3.8% Other: 6.3% Total CPU: 1.6 seconds ===================================== gnormi= 1.00131657 gnorms= 0.02543053 gnormp= 0.08675926 gnorm= 1.11350636 ecorri= -0.00347751 ecorrs= -0.09148084 ecorrp= -0.39204720 ecorr= -0.52105746 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9619996 22222220202 -0.1926981 2222/22\2/\ 0.1013564 222222202/\ 0.0986973 22222200222 -0.0774039 22220222220 -0.0670955 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 0.00131657 -0.00347750 0.51361611 Singles 0.02543053 -0.09148082 -0.19575452 Pairs 0.08675926 -0.39204719 -0.83891904 Total 1.11350636 -0.48700551 -0.52105746 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98298164 Nuclear energy 70.43881426 Kinetic energy 169.18976729 One electron energy -369.29758284 Two electron energy 129.35472948 Virial quotient -1.00185751 Correlation energy -0.52105746 !RSPT2 STATE 1.1 Energy -169.504039097734 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.70338590 0.00000000 -0.57016432 Dipole moment /Debye -1.78782864 0.00000000 -1.44921314 !RSPT expec <1.1|H|1.1> -169.472001701853 Correlation energy -0.54452697 !RSPT3 STATE 1.1 Energy -169.527508611656 ********************************************************************************************************************************** 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 * 35.57 7.33 9.32 8.86 2.71 7.20 0.01 REAL TIME * 39.12 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: 2 Triplet Number of electrons: 24 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 40 conf 56 CSFs N elec internal: 610 conf 1140 CSFs N-1 el internal: 1326 conf 5094 CSFs N-2 el internal: 1281 conf 10606 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: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.93473741 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 5094 Number of internal configurations: 576 Number of singly external configurations: 492388 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1632364 Total number of uncontracted configurations: 100006028 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69436522 Zeroth-order valence energy: -8.86213534 Zeroth-order total energy: -105.11768630 First-order energy: -63.81705111 Diagonal Coupling coefficients finished. Storage: 411001 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 244717 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 1.03228294 -0.00968488 -168.94442229 -0.00968488 -0.49489948 0.32D-01 0.86D-01 0.13 2 1 1 1.11857125 -0.53111496 -169.46585237 -0.52143008 0.00035674 0.29D-03 0.11D-03 0.47 3 1 1 1.11891110 -0.53263112 -169.46736853 -0.00151616 -0.00109500 0.82D-05 0.15D-05 0.82 4 1 1 1.11906021 -0.53270805 -169.46744547 -0.00007694 0.00001776 0.26D-06 0.71D-07 1.16 5 1 1 1.11908166 -0.53271554 -169.46745295 -0.00000749 -0.00002780 0.13D-07 0.20D-08 1.51 6 1 1 1.11908407 -0.53271632 -169.46745374 -0.00000078 0.00000060 0.60D-09 0.12D-09 1.85 7 1 1 1.11908485 -0.53271654 -169.46745395 -0.00000022 -0.00000099 0.36D-10 0.47D-11 2.20 Energies without level shift correction: 7 1 1 1.11908485 -0.49699109 -169.43172850 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00250582 0.00098488 Space S -0.10652326 0.03263697 Space P -0.38796201 0.08546299 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 7.3% 9.1% P 0.9% 62.7% 10.9% Initialization: 3.2% Other: 5.5% Total CPU: 2.2 seconds ===================================== gnormi= 1.00098488 gnorms= 0.03263697 gnormp= 0.08546299 gnorm= 1.11908485 ecorri= -0.00250582 ecorrs= -0.10652326 ecorrp= -0.38796201 ecorr= -0.53271654 Reference coefficients greater than 0.0500000 ============================================= 222222/022/ 0.9758115 22222/202/2 -0.1411483 22222/2022/ -0.0694713 222202/222/ -0.0665218 2222/2/\2/2 0.0655186 2222//2\22/ 0.0653731 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 0.00098488 -0.00250581 0.52734463 Singles 0.03263697 -0.10652324 -0.22836103 Pairs 0.08546299 -0.38796201 -0.83170015 Total 1.11908485 -0.49699106 -0.53271654 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.93473741 Nuclear energy 70.43881426 Kinetic energy 169.31949901 One electron energy -369.42442189 Two electron energy 129.51815368 Virial quotient -1.00087382 Correlation energy -0.53271654 !RSPT2 STATE 1.2 Energy -169.467453953204 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.72271492 0.00000000 -0.53805574 Dipole moment /Debye -1.83695811 0.00000000 -1.36760128 !RSPT expec <1.2|H|1.2> -169.427643503840 Correlation energy -0.55160377 !RSPT3 STATE 1.2 Energy -169.486341180726 ********************************************************************************************************************************** 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 * 44.55 8.98 7.33 9.32 8.86 2.71 7.20 0.01 REAL TIME * 48.48 SEC DISK USED * 2.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.486341180726 RS3 RS3 RS3 RS3 MULTI -169.48634118 -169.52750861 -169.48753083 -169.52763611 -168.93473741 ********************************************************************************************************************************** Molpro calculation terminated