Working directory : /state/partition1/1192710/molpro.3GP1ABf4ul/ Global scratch directory : /state/partition1/1192710/molpro.3GP1ABf4ul/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192710/molpro.3GP1ABf4ul/ 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 S0,1A" calculation (nO, nN, piNO, pi*NO, sigmaNO, memory,2000,m file,2,nitroso_sa2cas6_avtz_1as.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,24,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,2,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,2,0} 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 S0,1A" calculation (nO, nN, piNO, pi*NO 64 bit serial version DATE: 10-Dec-21 TIME: 22:25:45 ********************************************************************************************************************************** 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_1as.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) = -0.70189596 -0.67778440 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.57393431 -0.58637364 _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) = -168.98247603 -168.90469429 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.94358516 _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) = 7.86858265 7.86858265 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.56341472 5.56341472 _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 _TRDMX = -0.00000000 _TRDMY = 0.12571420 _TRDMZ = -0.00000000 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 * 0.13 0.02 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: 1.32 SEC, REAL TIME: 2.02 SEC SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 1.81 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 * 7.37 7.23 0.02 REAL TIME * 9.39 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=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 48 (112 determinants, 225 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: 1778 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 4 4 0 -168.94358516 -168.94358516 0.00000000 0.00000000 0.00000000 0.00000000 0.23E-09 1.50 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10) Final energy: -168.94358516 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 0.38291 3 2 s 0.77457 5.1 2.00000 0.00000 1 2 s 0.58655 2 2 s 0.42644 3 2 s -0.50254 5 1 s 0.31582 6.1 2.00000 0.00000 1 2 s -0.44408 1 1 px 0.26269 1 1 pz 0.34458 2 2 s 0.51202 4 1 s -0.38430 5 1 s -0.47700 7.1 2.00000 0.00000 1 1 px -0.53025 1 1 pz 0.42705 4 1 s -0.67668 4 3 s 0.36279 5 1 s 0.51931 5 3 s -0.26307 8.1 1.00000 0.00000 2 2 s -0.46021 2 1 px -0.28079 2 1 pz -0.49795 3 1 pz -0.49812 9.1 1.00000 0.00000 2 1 px -0.53233 2 1 pz 0.40346 3 1 px 0.70186 10.1 1.00000 0.00000 2 1 pz -0.48771 3 1 pz 0.81400 11.1 1.00000 0.00000 1 4 s -0.25342 2 2 s 0.67471 2 4 s 0.54002 2 5 s 0.32320 2 1 px 1.04850 2 1 pz -0.35552 3 2 s -0.55625 3 4 s -0.57956 3 5 s -0.38071 3 1 px 1.08563 3 1 pz -0.33592 1.2 2.00000 0.00000 1 1 py 0.67597 5 1 s 0.83986 5 3 s -0.41601 2.2 1.00000 0.00000 2 1 py 0.53914 3 1 py 0.71845 3.2 1.00000 0.00000 2 1 py 0.84208 3 1 py -0.70392 CI Coefficients of symmetry 1 ============================= 2220 20 0.96377178 2220 02 -0.19627065 2200 22 -0.06457619 2022 20 -0.06182344 2b2a ab -0.05815139 2a2b ba -0.05815139 2220 ab 0.05697196 2220 ba -0.05697196 Energy: -168.98247603 CI Coefficients of symmetry 2 ============================= 22a0 2b 0.68499482 22b0 2a -0.68499482 b220 a2 0.10970501 a220 b2 -0.10970501 2b20 a2 -0.06997898 2a20 b2 0.06997898 22a0 b2 0.06237629 22b0 a2 -0.06237629 Energy: -168.90469429 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.982476031400 Nuclear energy 70.43881426 Kinetic energy 168.80149146 One electron energy -369.54646896 Two electron energy 130.12517867 Virial ratio 2.00107217 !MCSCF STATE 1.1 Dipole moment -0.70189596 0.00000000 -0.57393431 Dipole moment /Debye -1.78404159 0.00000000 -1.45879551 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -168.904694292509 Nuclear energy 70.43881426 Kinetic energy 169.03805749 One electron energy -369.71711626 Two electron energy 130.37360770 Virial ratio 1.99921105 !MCSCF STATE 1.2 Dipole moment -0.67778440 0.00000000 -0.58637364 Dipole moment /Debye -1.72275610 0.00000000 -1.49041314 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> -0.701895964513 au = -1.784041592351 Debye !MCSCF expec <1.2|DMX|1.2> -0.677784395717 au = -1.722756097400 Debye !MCSCF expec <1.1|DMZ|1.1> -0.573934309785 au = -1.458795507740 Debye !MCSCF expec <1.2|DMZ|1.2> -0.586373643851 au = -1.490413141233 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> 0.125714204332 au = 0.319533635492 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.62904 3 1 s 0.99823 2.1 2.00000 -15.63878 2 1 s 0.99902 3.1 2.00000 -11.27419 1 1 s 1.00055 4.1 2.00000 -1.28093 2 2 s 0.38291 3 2 s 0.77457 5.1 2.00000 -1.06227 1 2 s 0.58655 2 2 s 0.42644 3 2 s -0.50254 5 1 s 0.31582 6.1 2.00000 -0.80469 1 2 s -0.44408 1 1 px 0.26269 1 1 pz 0.34458 2 2 s 0.51202 4 1 s -0.38430 5 1 s -0.47700 7.1 2.00000 -0.60329 1 1 px -0.53025 1 1 pz 0.42705 4 1 s -0.67668 4 3 s 0.36279 5 1 s 0.51931 5 3 s -0.26307 8.1 1.97575 -0.92749 2 2 s -0.34418 2 1 px -0.58315 3 1 px 0.64926 3 1 pz -0.27043 9.1 1.96837 -0.62621 2 2 s -0.27337 2 1 pz -0.56783 3 1 px -0.34424 3 1 pz -0.55346 10.1 1.52380 -0.29799 2 1 pz -0.57084 3 1 pz 0.73814 11.1 0.02730 0.83740 1 4 s -0.25307 2 2 s 0.67528 2 4 s 0.53978 2 5 s 0.32312 2 1 px 1.04944 2 1 pz -0.35540 3 2 s -0.55605 3 4 s -0.57975 3 5 s -0.38072 3 1 px 1.08447 3 1 pz -0.33595 1.2 2.00000 -0.59908 1 1 py 0.67597 5 1 s 0.83986 5 3 s -0.41601 2.2 1.92504 -0.58375 2 1 py 0.51673 3 1 py 0.73678 3.2 0.57974 0.00449 2 1 py 0.85602 3 1 py -0.68472 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 0.95990255 2220 02 -0.19245407 2220 ab 0.08765275 2220 ba -0.08765275 2200 22 -0.06850476 0222 20 -0.06793576 a22b ba -0.06084362 b22a ab -0.06084362 Energy: -168.98247603 CI Coefficients of symmetry 2 ============================= 22b0 2a -0.68069430 22a0 2b 0.68069430 2a20 b2 -0.13328342 2b20 a2 0.13328342 2a20 2b -0.08780579 2b20 2a 0.08780579 Energy: -168.90469429 ********************************************************************************************************************************** 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 * 10.07 2.69 7.23 0.02 REAL TIME * 12.35 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 -168.98247603 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-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= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69475208 Zeroth-order valence energy: -13.73511047 Zeroth-order total energy: -109.99104828 First-order energy: -58.99142775 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 1.02599758 -0.00779927 -168.99027530 -0.00779927 -0.48493964 0.26D-01 0.87D-01 1.62 2 1 1 1.11418120 -0.52208056 -169.50455659 -0.51428129 0.00014555 0.24D-03 0.12D-03 1.87 3 1 1 1.11491494 -0.52364009 -169.50611612 -0.00155953 -0.00109045 0.81D-05 0.14D-05 2.12 4 1 1 1.11502085 -0.52370420 -169.50618023 -0.00006410 0.00000933 0.27D-06 0.69D-07 2.36 5 1 1 1.11504360 -0.52371217 -169.50618820 -0.00000797 -0.00002808 0.14D-07 0.21D-08 2.61 6 1 1 1.11504579 -0.52371289 -169.50618892 -0.00000072 0.00000021 0.72D-09 0.12D-09 2.86 7 1 1 1.11504664 -0.52371313 -169.50618916 -0.00000024 -0.00000103 0.46D-10 0.55D-11 3.11 Energies without level shift correction: 7 1 1 1.11504664 -0.48919913 -169.47167517 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00366478 0.00144212 Space S -0.09247510 0.02633832 Space P -0.39305925 0.08726620 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 4.8% 2.6% P 0.6% 29.6% 9.0% Initialization: 50.5% Other: 2.6% Total CPU: 3.1 seconds ===================================== gnormi= 1.00144212 gnorms= 0.02633832 gnormp= 0.08726620 gnorm= 1.11504664 ecorri= -0.00366478 ecorrs= -0.09247510 ecorrp= -0.39305925 ecorr= -0.52371313 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9599026 22222220202 -0.1924540 222222202/\ 0.1239594 2222/22\2/\ 0.1007550 22222200222 -0.0685047 22220222220 -0.0679357 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 0.00144212 -0.00366477 0.51586640 Singles 0.02633832 -0.09247507 -0.19799878 Pairs 0.08726620 -0.39305924 -0.84158074 Total 1.11504664 -0.48919908 -0.52371313 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98247603 Nuclear energy 70.43881426 Kinetic energy 169.19315395 One electron energy -369.29648360 Two electron energy 129.35148018 Virial quotient -1.00185016 Correlation energy -0.52371313 !RSPT2 STATE 1.1 Energy -169.506189157410 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.69497537 0.00000000 -0.57336137 Dipole moment /Debye -1.76645119 0.00000000 -1.45733924 !RSPT expec <1.1|H|1.1> -169.471301381363 Correlation energy -0.54506309 !RSPT3 STATE 1.1 Energy -169.527539120169 ********************************************************************************************************************************** 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 * 18.95 8.88 2.69 7.23 0.02 REAL TIME * 21.71 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 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 40 conf 48 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1281 conf 5888 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 -168.90469429 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 436 Number of singly external configurations: 309292 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1449128 Total number of uncontracted configurations: 55620944 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69475208 Zeroth-order valence energy: -13.11200912 Zeroth-order total energy: -109.36794694 First-order energy: -59.53674735 Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03590461 -0.01077138 -168.91546568 -0.01077138 -0.50291277 0.36D-01 0.88D-01 0.11 2 1 1 1.12456299 -0.54075620 -169.44545049 -0.52998482 0.00006964 0.39D-03 0.14D-03 0.35 3 1 1 1.12512532 -0.54258356 -169.44727786 -0.00182736 -0.00129891 0.12D-04 0.20D-05 0.60 4 1 1 1.12532656 -0.54268695 -169.44738124 -0.00010339 0.00001138 0.48D-06 0.10D-06 0.85 5 1 1 1.12535763 -0.54269793 -169.44739222 -0.00001098 -0.00003665 0.26D-07 0.33D-08 1.10 6 1 1 1.12536198 -0.54269933 -169.44739363 -0.00000140 0.00000035 0.15D-08 0.21D-09 1.34 7 1 1 1.12536330 -0.54269971 -169.44739400 -0.00000037 -0.00000146 0.10D-09 0.91D-11 1.59 8 1 1 1.12536346 -0.54269975 -169.44739404 -0.00000004 0.00000001 0.77D-11 0.65D-12 1.83 Energies without level shift correction: 8 1 1 1.12536346 -0.50509071 -169.40978500 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00201386 0.00077342 Space S -0.11004142 0.03658409 Space P -0.39303543 0.08800595 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 8.7% 6.0% P 0.5% 58.5% 15.8% Initialization: 3.3% Other: 6.0% Total CPU: 1.8 seconds ===================================== gnormi= 1.00077342 gnorms= 0.03658409 gnormp= 0.08800595 gnorm= 1.12536346 ecorri= -0.00201386 ecorrs= -0.11004142 ecorrp= -0.39303543 ecorr= -0.54269975 Reference coefficients greater than 0.0500000 ============================================= 222222/022\ 0.9626471 22222/202\2 -0.1884912 22222/2022\ -0.1241762 2222/2/\2\2 0.0708226 222202/222\ -0.0686334 2222//2\22\ 0.0506395 2222/\2/22\ 0.0505429 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 0.00077342 -0.00201385 0.53837204 Singles 0.03658409 -0.11004136 -0.23647014 Pairs 0.08800595 -0.39303541 -0.84460166 Total 1.12536346 -0.50509062 -0.54269975 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.90469429 Nuclear energy 70.43881426 Kinetic energy 169.33226801 One electron energy -369.32701517 Two electron energy 129.44080687 Virial quotient -1.00067988 Correlation energy -0.54269975 !RSPT2 STATE 1.2 Energy -169.447394042702 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.67182513 0.00000000 -0.59119825 Dipole moment /Debye -1.70760916 0.00000000 -1.50267605 !RSPT expec <1.2|H|1.2> -169.395917190916 Correlation energy -0.55280430 !RSPT3 STATE 1.2 Energy -169.457498597233 ********************************************************************************************************************************** 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 * 26.52 7.58 8.88 2.69 7.23 0.02 REAL TIME * 29.66 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 -168.98247603 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-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= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69475208 Zeroth-order valence energy: -9.30338349 Zeroth-order total energy: -105.55932131 First-order energy: -63.42315472 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 1.02506165 -0.00751850 -168.98999453 -0.00751850 -0.48321836 0.25D-01 0.87D-01 0.11 2 1 1 1.11290264 -0.51998236 -169.50245839 -0.51246386 0.00009216 0.22D-03 0.11D-03 0.36 3 1 1 1.11360657 -0.52149578 -169.50397181 -0.00151342 -0.00105817 0.73D-05 0.14D-05 0.60 4 1 1 1.11371059 -0.52155784 -169.50403387 -0.00006206 0.00000704 0.23D-06 0.65D-07 0.85 5 1 1 1.11373196 -0.52156528 -169.50404131 -0.00000744 -0.00002667 0.11D-07 0.20D-08 1.09 6 1 1 1.11373410 -0.52156598 -169.50404201 -0.00000070 0.00000009 0.53D-09 0.11D-09 1.34 7 1 1 1.11373486 -0.52156619 -169.50404222 -0.00000021 -0.00000095 0.31D-10 0.49D-11 1.59 Energies without level shift correction: 7 1 1 1.11373486 -0.48744573 -169.46992176 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00359160 0.00137716 Space S -0.09143663 0.02546229 Space P -0.39241750 0.08689541 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 8.2% 5.0% P 1.3% 59.1% 16.4% Initialization: 3.8% Other: 5.0% Total CPU: 1.6 seconds ===================================== gnormi= 1.00137716 gnorms= 0.02546229 gnormp= 0.08689541 gnorm= 1.11373486 ecorri= -0.00359160 ecorrs= -0.09143663 ecorrp= -0.39241750 ecorr= -0.52156619 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9599026 22222220202 -0.1924540 222222202/\ 0.1239594 2222/22\2/\ 0.1007550 22222200222 -0.0685047 22220222220 -0.0679357 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 0.00137716 -0.00359160 0.51388012 Singles 0.02546229 -0.09143659 -0.19567407 Pairs 0.08689541 -0.39241748 -0.83977224 Total 1.11373486 -0.48744568 -0.52156619 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.98247603 Nuclear energy 70.43881426 Kinetic energy 169.18541524 One electron energy -369.28937661 Two electron energy 129.34652013 Virial quotient -1.00188330 Correlation energy -0.52156619 !RSPT2 STATE 1.1 Energy -169.504042219903 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.69548847 0.00000000 -0.57147648 Dipole moment /Debye -1.76775536 0.00000000 -1.45254833 !RSPT expec <1.1|H|1.1> -169.471765473696 Correlation energy -0.54493873 !RSPT3 STATE 1.1 Energy -169.527414764531 ********************************************************************************************************************************** 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 * 33.87 7.35 7.58 8.88 2.69 7.23 0.02 REAL TIME * 37.40 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 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 40 conf 48 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1281 conf 5888 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 -168.90469429 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 436 Number of singly external configurations: 309292 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1449128 Total number of uncontracted configurations: 55620944 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69475208 Zeroth-order valence energy: -8.89955256 Zeroth-order total energy: -105.15549038 First-order energy: -63.74920391 Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238203 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 1.03077436 -0.00923231 -168.91392660 -0.00923231 -0.49423327 0.31D-01 0.86D-01 0.11 2 1 1 1.11748248 -0.53003760 -169.43473189 -0.52080529 0.00005110 0.29D-03 0.12D-03 0.36 3 1 1 1.11795887 -0.53166617 -169.43636046 -0.00162857 -0.00116681 0.91D-05 0.16D-05 0.60 4 1 1 1.11812121 -0.53175095 -169.43644524 -0.00008478 0.00001061 0.30D-06 0.81D-07 0.85 5 1 1 1.11814608 -0.53175964 -169.43645394 -0.00000869 -0.00003093 0.15D-07 0.24D-08 1.10 6 1 1 1.11814906 -0.53176061 -169.43645490 -0.00000096 0.00000032 0.75D-09 0.14D-09 1.35 7 1 1 1.11815000 -0.53176087 -169.43645516 -0.00000026 -0.00000114 0.47D-10 0.59D-11 1.60 Energies without level shift correction: 7 1 1 1.11815000 -0.49631587 -169.40101016 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00192182 0.00067627 Space S -0.10456315 0.03138242 Space P -0.38983090 0.08609131 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 9.4% 5.0% P 0.6% 58.1% 17.5% Initialization: 4.4% Other: 4.4% Total CPU: 1.6 seconds ===================================== gnormi= 1.00067627 gnorms= 0.03138242 gnormp= 0.08609131 gnorm= 1.11815000 ecorri= -0.00192182 ecorrs= -0.10456315 ecorrp= -0.38983090 ecorr= -0.53176087 Reference coefficients greater than 0.0500000 ============================================= 222222/022\ 0.9626471 22222/202\2 -0.1884912 22222/2022\ -0.1241762 2222/2/\2\2 0.0708226 222202/222\ -0.0686334 2222//2\22\ 0.0506395 2222/\2/22\ 0.0505429 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 0.00067627 -0.00192181 0.52764268 Singles 0.03138242 -0.10456311 -0.22406127 Pairs 0.08609131 -0.38983089 -0.83534229 Total 1.11815000 -0.49631582 -0.53176087 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.90469429 Nuclear energy 70.43881426 Kinetic energy 169.33851765 One electron energy -369.35750010 Two electron energy 129.48223067 Virial quotient -1.00057835 Correlation energy -0.53176087 !RSPT2 STATE 1.2 Energy -169.436455163430 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.67349130 0.00000000 -0.58945919 Dipole moment /Debye -1.71184414 0.00000000 -1.49825581 !RSPT expec <1.2|H|1.2> -169.397802933045 Correlation energy -0.55136946 !RSPT3 STATE 1.2 Energy -169.456063750879 ********************************************************************************************************************************** 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 * 41.21 7.33 7.35 7.58 8.88 2.69 7.23 0.02 REAL TIME * 45.10 SEC DISK USED * 2.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.456063750879 RS3 RS3 RS3 RS3 MULTI -169.45606375 -169.52741476 -169.45749860 -169.52753912 -168.90469429 ********************************************************************************************************************************** Molpro calculation terminated