Working directory : /state/partition1/1195496/molpro.2OqX4VWXxO/ Global scratch directory : /state/partition1/1195496/molpro.2OqX4VWXxO/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195496/molpro.2OqX4VWXxO/ id : irsamc Nodes nprocs compute-14-4.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 ***,imidazole, CASPT3(6,7)/aug-cc-pVTZ 1A'-2A' calculation including 3s and nN memory,2000,m file,2,imid_sa2cas7_avtz_ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.41662795 2.06006259 0.00000000 C -1.52618386 -1.62343163 0.00000000 C 1.04160471 -1.93007427 0.00000000 N -1.90345764 0.94914956 0.00000000 N 2.24215443 0.38083431 0.00000000 H 0.65501634 4.07748278 0.00000000 H -3.57500545 1.84103166 0.00000000 H -3.06363894 -2.94559167 0.00000000 H 2.08673940 -3.67001102 0.00000000} BASIS=AVTZ INT {MULTI occ,16,5 closed,14,0 wf,36,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * imidazole, CASPT3(6,7)/aug-cc-pVTZ 1A'-2A' calculation including 3s an 64 bit serial version DATE: 17-Jan-22 TIME: 22:08:00 ********************************************************************************************************************************** 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 imid_sa2cas7_avtz_ap.wfu assigned. Implementation=df Size= 21.05 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 36.00000000 _PROGRAM = MULTI _DMX(1:2) = -1.69533829 2.71308884 _DMY(1:2) = 0.24045591 -2.11422641 _DMZ(2) = 0.00000000 _DMX_SCF = -1.47254901 _DMY_SCF = 0.30669546 _DMZ_SCF = 0.00000000 _HOMO = 3.20000000 _EHOMO = -0.31668185 _LUMO = 16.10000000 _ELUMO = 0.17237525 _ENERGY(1:2) = -224.93872014 -224.70497515 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -224.82184765 _ENUC = 163.50434972 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 16-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml _PGROUP = Cs _TIME = 21:38:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = 4.33765278 4.33765278 _DMY_CC(1:2) = 1.60770961 1.60770961 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = -1.93371832 -1.93371832 _DMY_NUC(1:2) = -0.34786102 -0.34786102 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.32097422 _TRDMY = 0.03131606 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 32.53 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.416627950 2.060062590 0.000000000 2 C 6.00 -1.526183860 -1.623431630 0.000000000 3 C 6.00 1.041604710 -1.930074270 0.000000000 4 N 7.00 -1.903457640 0.949149560 0.000000000 5 N 7.00 2.242154430 0.380834310 0.000000000 6 H 1.00 0.655016340 4.077482780 0.000000000 7 H 1.00 -3.575005450 1.841031660 0.000000000 8 H 1.00 -3.063638940 -2.945591670 0.000000000 9 H 1.00 2.086739400 -3.670011020 0.000000000 Bond lengths in Bohr (Angstrom) 1-4 2.572338412 1-5 2.480394030 1-6 2.031455943 2-3 2.586033227 2-4 2.600097976 ( 1.361222866) ( 1.312567995) ( 1.075000190) ( 1.368469850) ( 1.375912595) 2-8 2.027775948 3-5 2.604154008 3-9 2.029701065 4-7 1.894604381 ( 1.073052820) ( 1.378058955) ( 1.074071549) ( 1.002581462) Bond angles 1-4-2 107.24316525 1-4-7 126.33088261 1-5-3 105.15718727 2-3-5 110.64256282 2-3-9 127.80209393 2-4-7 126.42595214 3-2-4 105.15301289 3-2-8 132.49561598 4-1-5 111.80407178 4-1-6 122.32532943 4-2-8 122.35137114 5-1-6 125.87059879 5-3-9 121.55534326 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 214A' + 108A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 5 ( 5A' + 0A" ) NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" ) NUCLEAR REPULSION ENERGY 163.50434972 Eigenvalues of metric 1 0.688E-05 0.969E-05 0.181E-04 0.233E-04 0.384E-04 0.492E-04 0.515E-04 0.560E-04 2 0.427E-03 0.147E-02 0.239E-02 0.285E-02 0.313E-02 0.365E-02 0.416E-02 0.456E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3591.897 MB (compressed) written to integral file ( 59.2%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 688174246. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 758711591. AND WROTE 678541704. INTEGRALS IN 1952 RECORDS. CPU TIME: 8.06 SEC, REAL TIME: 11.81 SEC SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.67 SEC, REAL TIME: 9.11 SEC FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3233.11 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 47.03 46.90 0.01 REAL TIME * 73.10 SEC DISK USED * 11.02 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: 14 ( 14 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 260 (625 determinants, 1225 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 3711 ( 28 closed/active, 2772 closed/virtual, 0 active/active, 911 active/virtual ) Total number of variables: 4961 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 21 28 0 -224.82184765 -224.82184765 -0.00000000 0.00002762 0.00000000 0.00000001 0.18E-07 10.51 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.44E-08) Final energy: -224.82184765 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99934 2.1 2.00000 0.00000 5 1 s 0.99902 3.1 2.00000 0.00000 1 1 s 1.00082 4.1 2.00000 0.00000 2 1 s 0.99648 5.1 2.00000 0.00000 3 1 s 0.99632 6.1 2.00000 0.00000 1 2 s 0.40848 2 2 s 0.27193 3 2 s 0.25818 4 2 s 0.52600 5 2 s 0.43370 7.1 2.00000 0.00000 1 1 px 0.25910 4 2 s -0.59213 5 2 s 0.58614 7 1 s -0.25267 8.1 2.00000 0.00000 1 2 s -0.46827 2 2 s 0.53951 3 2 s 0.50344 9.1 2.00000 0.00000 1 2 s -0.35397 2 2 s -0.38045 3 1 px 0.32713 4 1 px -0.34629 5 1 py -0.33957 7 1 s 0.46883 10.1 2.00000 0.00000 1 1 px -0.35598 2 1 px 0.30565 3 2 s 0.41358 4 1 px 0.31477 4 1 py 0.33057 5 2 s -0.28231 9 1 s 0.30606 11.1 2.00000 0.00000 1 1 py -0.33066 2 1 py 0.30327 4 1 px 0.38593 6 1 s -0.40057 7 1 s -0.33896 8 1 s -0.36600 12.1 2.00000 0.00000 1 1 py 0.26597 2 1 px -0.48460 3 1 px 0.45721 4 1 px 0.25681 5 1 py -0.37151 6 1 s 0.29127 7 1 s -0.36932 8 1 s 0.32635 13.1 2.00000 0.00000 1 1 px 0.26097 1 1 py 0.31066 2 1 py 0.48853 4 1 py -0.45957 6 1 s 0.36859 6 3 s -0.25490 8 1 s -0.53779 8 3 s 0.31306 14.1 2.00000 0.00000 1 1 py 0.39018 3 1 px -0.28767 3 1 py 0.51784 5 1 py -0.34120 6 1 s 0.37471 6 3 s -0.26727 9 1 s -0.61857 9 3 s 0.36916 15.1 1.00000 0.00000 5 2 s 0.39159 5 5 s 0.25176 5 1 px 0.78486 16.1 1.00000 0.00000 1 4 s -0.51811 1 5 s -0.83285 1 3 py -0.31967 1 4 py -0.28046 2 3 px 0.29829 2 4 px 0.25922 3 4 s -0.53736 3 5 s -0.89173 6 3 s 0.70084 6 4 s 0.76688 7 4 s 1.07402 8 3 s 0.46268 8 4 s 0.33024 9 3 s 0.41539 1.2 1.00000 0.00000 1 1 pz 0.36539 2 1 pz 0.28645 4 1 pz 0.68447 2.2 1.00000 0.00000 2 1 pz 0.30751 3 1 pz 0.58772 4 1 pz -0.35881 5 1 pz 0.45373 3.2 1.00000 0.00000 1 1 pz 0.47354 2 1 pz -0.47120 5 1 pz 0.56516 4.2 1.00000 0.00000 1 1 pz 0.71883 3 1 pz 0.40274 4 1 pz -0.34621 5 1 pz -0.84503 5.2 1.00000 0.00000 1 1 pz -0.33677 2 1 pz -0.82649 3 1 pz 0.73454 4 1 pz 0.47475 CI Coefficients of symmetry 1 ============================= 20 22200 0.94958706 0.00929166 ab 22200 -0.00905012 0.67197013 ba 22200 0.00905012 -0.67197013 20 22020 -0.10591989 -0.00134150 20 20202 -0.10034798 -0.00346573 20 22ab0 0.09940161 0.00921898 20 22ba0 -0.09940161 -0.00921898 ab 22ba0 -0.00210222 0.08862259 ba 22ab0 -0.00210222 0.08862259 20 22002 -0.08285802 -0.00139689 20 2a2b0 0.07905770 0.01015969 20 2b2a0 -0.07905770 -0.01015969 ab 22020 0.00112658 -0.06664654 ba 22020 -0.00112658 0.06664654 ab 2b2a0 -0.00207683 0.06483601 ba 2a2b0 -0.00207683 0.06483601 20 2ba02 0.05793645 0.00113341 20 2ab02 -0.05793645 -0.00113341 ab 20202 0.00057847 -0.05649020 ba 20202 -0.00057847 0.05649020 Energy: -224.93872014 -224.70497515 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -224.938720141556 Nuclear energy 163.50434972 Kinetic energy 225.25720427 One electron energy -629.31318030 Two electron energy 240.87011044 Virial ratio 1.99858613 !MCSCF STATE 1.1 Dipole moment -1.69533828 0.24045591 0.00000000 Dipole moment /Debye -4.30883787 0.61113793 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -224.704975154527 Nuclear energy 163.50434972 Kinetic energy 223.80960179 One electron energy -622.47714817 Two electron energy 234.26782330 Virial ratio 2.00400060 !MCSCF STATE 2.1 Dipole moment 2.71308877 -2.11422644 0.00000000 Dipole moment /Debye 6.89553216 -5.37347563 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> -1.695338281456 au = -4.308837869382 Debye !MCSCF expec <2.1|DMX|2.1> 2.713088771069 au = 6.895532158773 Debye !MCSCF expec <1.1|DMY|1.1> 0.240455910465 au = 0.611137932921 Debye !MCSCF expec <2.1|DMY|2.1> -2.114226437966 au = -5.373475630206 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|2.1> -0.320974212909 au = -0.815781640045 Debye !MCSCF trans <1.1|DMY|2.1> 0.031316054844 au = 0.079592258671 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.66259 4 1 s 0.99934 2.1 2.00000 -15.65507 5 1 s 0.99902 3.1 2.00000 -11.34476 1 1 s 1.00082 4.1 2.00000 -11.30040 2 1 s 0.99648 5.1 2.00000 -11.29273 3 1 s 0.99632 6.1 2.00000 -1.39683 1 2 s 0.40848 2 2 s 0.27193 3 2 s 0.25818 4 2 s 0.52600 5 2 s 0.43370 7.1 2.00000 -1.22681 1 1 px 0.25910 4 2 s -0.59213 5 2 s 0.58614 7 1 s -0.25267 8.1 2.00000 -1.05679 1 2 s -0.46827 2 2 s 0.53951 3 2 s 0.50344 9.1 2.00000 -0.87758 1 2 s -0.35397 2 2 s -0.38045 3 1 px 0.32713 4 1 px -0.34629 5 1 py -0.33957 7 1 s 0.46883 10.1 2.00000 -0.84485 1 1 px -0.35598 2 1 px 0.30565 3 2 s 0.41358 4 1 px 0.31477 4 1 py 0.33057 5 2 s -0.28231 9 1 s 0.30606 11.1 2.00000 -0.80003 1 1 py -0.33066 2 1 py 0.30327 4 1 px 0.38593 6 1 s -0.40057 7 1 s -0.33896 8 1 s -0.36600 12.1 2.00000 -0.65635 1 1 py 0.26597 2 1 px -0.48460 3 1 px 0.45721 4 1 px 0.25681 5 1 py -0.37151 6 1 s 0.29127 7 1 s -0.36932 8 1 s 0.32635 13.1 2.00000 -0.64257 1 1 px 0.26097 1 1 py 0.31066 2 1 py 0.48853 4 1 py -0.45957 6 1 s 0.36859 6 3 s -0.25490 8 1 s -0.53779 8 3 s 0.31306 14.1 2.00000 -0.62588 1 1 py 0.39018 3 1 px -0.28767 3 1 py 0.51784 5 1 py -0.34120 6 1 s 0.37471 6 3 s -0.26727 9 1 s -0.61857 9 3 s 0.36916 15.1 1.49908 -0.42730 5 2 s 0.39164 5 5 s 0.25198 5 1 px 0.78484 16.1 0.49975 0.00560 1 4 s -0.51814 1 5 s -0.83293 1 3 py -0.31976 1 4 py -0.28046 2 3 px 0.29809 2 4 px 0.25927 3 4 s -0.53722 3 5 s -0.89206 6 3 s 0.70091 6 4 s 0.76689 7 4 s 1.07399 8 3 s 0.46268 8 4 s 0.33027 9 3 s 0.41547 1.2 1.97462 -0.64608 1 1 pz 0.38272 2 1 pz 0.28521 3 1 pz 0.26472 4 1 pz 0.48944 5 1 pz 0.39181 2.2 1.93841 -0.46100 4 1 pz -0.58928 5 1 pz 0.60834 3.2 1.92790 -0.36137 1 1 pz 0.44564 2 1 pz -0.53375 3 1 pz -0.52442 4.2 0.08239 0.17340 1 1 pz 0.77447 2 1 pz 0.45726 4 1 pz -0.56451 5 1 pz -0.60062 5.2 0.07785 0.21423 2 1 pz -0.69538 3 1 pz 0.82318 5 1 pz -0.59012 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 22200 0.94804090 0.00707067 ab 22200 -0.00759506 0.67263532 ba 22200 0.00759506 -0.67263532 20 2a2b0 0.10214175 0.01342072 20 2b2a0 -0.10214175 -0.01342072 20 22002 -0.09670151 0.00104030 ab 22002 0.00127801 -0.09244361 ba 22002 -0.00127801 0.09244361 20 22020 -0.08890996 -0.00188945 ab 2b2a0 -0.00264235 0.08117459 ba 2a2b0 -0.00264235 0.08117459 20 20220 -0.07856716 0.00019429 20 2b20a -0.06647383 -0.00570800 20 2a20b 0.06647383 0.00570800 ab 2b20a -0.00149952 0.06162047 ba 2a20b -0.00149952 0.06162047 ab 22020 0.00062157 -0.05485555 ba 22020 -0.00062157 0.05485555 20 20202 -0.05179011 -0.00048171 Energy: -224.93872014 -224.70497515 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 65.55 18.52 46.90 0.01 REAL TIME * 92.93 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 7.15 sec, npass= 1 Memory used: 7.98 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.93872014 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17358915 Zeroth-order valence energy: -17.96203510 Zeroth-order total energy: -119.63127453 First-order energy: -105.30744562 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.06175774 -0.01852732 -224.95724746 -0.01852732 -0.79967994 0.62D-01 0.16D+00 13.38 2 1 1 1.21494577 -0.84299802 -225.78171816 -0.82447070 0.00462703 0.80D-03 0.60D-03 40.27 3 1 1 1.20656696 -0.84316073 -225.78188088 -0.00016271 -0.00174554 0.30D-04 0.95D-05 67.24 4 1 1 1.20709295 -0.84337580 -225.78209595 -0.00021507 0.00020655 0.14D-05 0.42D-06 94.31 5 1 1 1.20705822 -0.84336761 -225.78208775 0.00000819 -0.00004578 0.83D-07 0.20D-07 121.45 6 1 1 1.20706340 -0.84336929 -225.78208943 -0.00000167 0.00000840 0.54D-08 0.12D-08 148.45 7 1 1 1.20706288 -0.84336913 -225.78208927 0.00000015 -0.00000191 0.37D-09 0.79D-10 175.47 8 1 1 1.20706298 -0.84336916 -225.78208930 -0.00000003 0.00000042 0.26D-10 0.55D-11 202.68 Energies without level shift correction: 8 1 1 1.20706298 -0.78125027 -225.71997041 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00275219 0.00125901 Space S -0.14154077 0.05642467 Space P -0.63695731 0.14937930 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 4.3% 2.9% P 0.4% 84.5% 1.5% Initialization: 5.3% Other: 0.6% Total CPU: 202.7 seconds ===================================== gnormi= 1.00125901 gnorms= 0.05642467 gnormp= 0.14937930 gnorm= 1.20706298 ecorri= -0.00275219 ecorrs= -0.14154077 ecorrp= -0.63695731 ecorr= -0.84336916 Reference coefficients greater than 0.0500000 ============================================= 2222222222022200 0.9480408 222222222202/2\0 0.1444507 2222222222022002 -0.0967015 222222222202/20\ 0.0940083 2222222222022020 -0.0889105 2222222222020220 -0.0785668 222222222202//\\ 0.0746782 22222222220220/\ 0.0692449 2222222222022/0\ 0.0667148 22222222220/\2/\ 0.0608315 22222222220/2\/\ 0.0578383 22222222220/22\0 0.0554353 22222222220/2\02 -0.0535541 22222222220/2\20 0.0530615 2222222222020202 -0.0517899 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 0.00125901 -0.00275219 0.83742699 Singles 0.05642467 -0.14154069 -0.30558988 Pairs 0.14937930 -0.63695727 -1.37520627 Total 1.20706298 -0.78125015 -0.84336916 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.93872014 Nuclear energy 163.50434972 Kinetic energy 225.37037749 One electron energy -628.10163431 Two electron energy 238.81519529 Virial quotient -1.00182682 Correlation energy -0.84336916 !RSPT2 STATE 1.1 Energy -225.782089303172 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.49949260 0.24892340 0.00000000 Dipole moment /Debye -3.81108039 0.63265875 0.00000000 !RSPT expec <1.1|H|1.1> -225.650210876746 Correlation energy -0.85881403 !RSPT3 STATE 1.1 Energy -225.797534166574 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 470.08 404.53 18.52 46.90 0.01 REAL TIME * 503.17 SEC DISK USED * 11.02 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.70497515 1 -224.93872014 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17358915 Zeroth-order valence energy: -21.57367839 Zeroth-order total energy: -123.24291782 First-order energy: -101.46205733 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 2 1.06703900 -0.02011170 -224.72508685 -0.02011170 -0.74331480 0.67D-01 0.13D+00 4.62 2 1 2 1.20546067 -0.81994873 -225.52492389 -0.79983703 -0.00119764 0.42D-03 0.21D-03 31.42 3 1 2 1.21105499 -0.82306867 -225.52804382 -0.00311993 -0.00087881 0.96D-05 0.14D-05 58.22 4 1 2 1.21139005 -0.82318729 -225.52816245 -0.00011863 -0.00002909 0.11D-05 0.52D-07 84.99 5 1 2 1.21142253 -0.82319780 -225.52817295 -0.00001050 -0.00001366 0.60D-07 0.46D-08 111.91 6 1 2 1.21142776 -0.82319943 -225.52817458 -0.00000163 -0.00000073 0.13D-07 0.39D-09 138.90 7 1 2 1.21142948 -0.82319994 -225.52817510 -0.00000052 -0.00000051 0.93D-09 0.61D-10 165.89 8 1 2 1.21142991 -0.82320007 -225.52817523 -0.00000013 -0.00000004 0.20D-09 0.60D-11 192.80 Energies without level shift correction: 8 1 2 1.21142991 -0.75977110 -225.46474626 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00620231 0.00387892 Space S -0.16237573 0.06782076 Space P -0.59119306 0.13973023 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 4.5% 2.9% P 0.5% 88.5% 1.4% Initialization: 0.3% Other: 0.6% Total CPU: 192.8 seconds ===================================== gnormi= 1.00387892 gnorms= 0.06782076 gnormp= 0.13973023 gnorm= 1.21142991 ecorri= -0.00620231 ecorrs= -0.16237573 ecorrp= -0.59119306 ecorr= -0.82320007 Reference coefficients greater than 0.0500000 ============================================= 222222222/\22200 0.9512502 222222222/\2/2\0 -0.1311283 222222222/\22002 -0.1307352 222222222/\2/20\ -0.0964347 222222222/\22020 -0.0775778 222222222/\2//\\ 0.0733481 222222222/\20220 -0.0695759 222222222/\22/0\ -0.0643482 222222222/\/2\/\ 0.0614060 222222222/\/2\02 -0.0609978 222222222/\/2\20 0.0606675 222222222//2\2\0 -0.0540731 222222222/\02220 -0.0523515 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00387892 -0.00620231 0.80975977 Singles 0.06782076 -0.16237567 -0.35186305 Pairs 0.13973023 -0.59119304 -1.28109679 Total 1.21142991 -0.75977101 -0.82320007 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.70497515 Nuclear energy 163.50434972 Kinetic energy 224.73919759 One electron energy -622.86923980 Two electron energy 233.83671485 Virial quotient -1.00351064 Correlation energy -0.82320007 !RSPT2 STATE 2.1 Energy -225.528175228150 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 2.54377171 -2.12676858 0.00000000 Dipole moment /Debye 6.46519932 -5.40535248 0.00000000 !RSPT expec <2.1|H|2.1> -225.392454431636 Correlation energy -0.83283299 !RSPT3 STATE 2.1 Energy -225.537808148473 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 865.34 395.26 404.53 18.52 46.90 0.01 REAL TIME * 902.19 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.93872014 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17358915 Zeroth-order valence energy: -11.54244840 Zeroth-order total energy: -113.21168782 First-order energy: -111.72703232 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.05622722 -0.01686817 -224.95558831 -0.01686817 -0.79415386 0.56D-01 0.16D+00 3.20 2 1 1 1.21049812 -0.83746903 -225.77618917 -0.82060086 0.00380268 0.53D-03 0.55D-03 30.08 3 1 1 1.20209126 -0.83734615 -225.77606629 0.00012288 -0.00150031 0.17D-04 0.67D-05 56.96 4 1 1 1.20262425 -0.83754738 -225.77626752 -0.00020123 0.00015077 0.56D-06 0.25D-06 83.77 5 1 1 1.20258931 -0.83753815 -225.77625829 0.00000923 -0.00003212 0.27D-07 0.87D-08 110.75 6 1 1 1.20259443 -0.83753974 -225.77625988 -0.00000159 0.00000501 0.13D-08 0.45D-09 137.68 7 1 1 1.20259392 -0.83753958 -225.77625973 0.00000015 -0.00000105 0.75D-10 0.22D-10 164.63 8 1 1 1.20259402 -0.83753961 -225.77625976 -0.00000003 0.00000020 0.44D-11 0.13D-11 191.49 Energies without level shift correction: 8 1 1 1.20259402 -0.77676141 -225.71548155 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00268642 0.00118944 Space S -0.13781386 0.05248499 Space P -0.63626113 0.14891959 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 4.6% 2.9% P 0.5% 89.1% 1.5% Initialization: 0.3% Other: 0.6% Total CPU: 191.5 seconds ===================================== gnormi= 1.00118944 gnorms= 0.05248499 gnormp= 0.14891959 gnorm= 1.20259402 ecorri= -0.00268642 ecorrs= -0.13781386 ecorrp= -0.63626113 ecorr= -0.83753961 Reference coefficients greater than 0.0500000 ============================================= 2222222222022200 0.9480408 222222222202/2\0 0.1444507 2222222222022002 -0.0967015 222222222202/20\ 0.0940083 2222222222022020 -0.0889105 2222222222020220 -0.0785668 222222222202//\\ 0.0746782 22222222220220/\ 0.0692449 2222222222022/0\ 0.0667148 22222222220/\2/\ 0.0608315 22222222220/2\/\ 0.0578383 22222222220/22\0 0.0554353 22222222220/2\02 -0.0535541 22222222220/2\20 0.0530615 2222222222020202 -0.0517899 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 0.00118944 -0.00268642 0.83174632 Singles 0.05248499 -0.13781383 -0.29719436 Pairs 0.14891959 -0.63626111 -1.37209158 Total 1.20259402 -0.77676136 -0.83753961 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.93872014 Nuclear energy 163.50434972 Kinetic energy 225.42539662 One electron energy -628.23786690 Two electron energy 238.95725743 Virial quotient -1.00155645 Correlation energy -0.83753961 !RSPT2 STATE 1.1 Energy -225.776259755585 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.53214359 0.24819600 0.00000000 Dipole moment /Debye -3.89406550 0.63080999 0.00000000 !RSPT expec <1.1|H|1.1> -225.651978577290 Correlation energy -0.85776029 !RSPT3 STATE 1.1 Energy -225.796480430104 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1258.75 393.41 395.26 404.53 18.52 46.90 0.01 REAL TIME * 1299.28 SEC DISK USED * 11.02 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.70497515 1 -224.93872014 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17358915 Zeroth-order valence energy: -15.39795129 Zeroth-order total energy: -117.06719072 First-order energy: -107.63778444 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 2 1.05917263 -0.01775179 -224.72272694 -0.01775179 -0.73387380 0.59D-01 0.13D+00 4.63 2 1 2 1.19575638 -0.80750626 -225.51248141 -0.78975447 -0.00148245 0.27D-03 0.19D-03 31.48 3 1 2 1.20107783 -0.81038949 -225.51536465 -0.00288323 -0.00076081 0.44D-05 0.90D-06 58.34 4 1 2 1.20138299 -0.81049314 -225.51546830 -0.00010365 -0.00003416 0.11D-06 0.21D-07 85.19 5 1 2 1.20140293 -0.81049937 -225.51547452 -0.00000622 -0.00000925 0.40D-08 0.49D-09 112.06 6 1 2 1.20140541 -0.81050011 -225.51547527 -0.00000075 -0.00000072 0.20D-09 0.25D-10 139.09 7 1 2 1.20140581 -0.81050023 -225.51547538 -0.00000012 -0.00000018 0.10D-10 0.11D-11 165.98 Energies without level shift correction: 7 1 2 1.20140581 -0.75007849 -225.45505364 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00569943 0.00318129 Space S -0.15580137 0.06042775 Space P -0.58857769 0.13779677 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 4.6% 2.9% P 0.5% 88.1% 1.4% Initialization: 0.4% Other: 0.6% Total CPU: 166.0 seconds ===================================== gnormi= 1.00318129 gnorms= 0.06042775 gnormp= 0.13779677 gnorm= 1.20140581 ecorri= -0.00569943 ecorrs= -0.15580137 ecorrp= -0.58857769 ecorr= -0.81050023 Reference coefficients greater than 0.0500000 ============================================= 222222222/\22200 0.9512502 222222222/\2/2\0 -0.1311283 222222222/\22002 -0.1307352 222222222/\2/20\ -0.0964347 222222222/\22020 -0.0775778 222222222/\2//\\ 0.0733481 222222222/\20220 -0.0695759 222222222/\22/0\ -0.0643482 222222222/\/2\/\ 0.0614060 222222222/\/2\02 -0.0609978 222222222/\/2\20 0.0606675 222222222//2\2\0 -0.0540731 222222222/\02220 -0.0523515 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00318129 -0.00569943 0.79818310 Singles 0.06042775 -0.15580134 -0.33670353 Pairs 0.13779677 -0.58857767 -1.27197980 Total 1.20140581 -0.75007844 -0.81050023 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.70497515 Nuclear energy 163.50434972 Kinetic energy 224.67223633 One electron energy -622.74675992 Two electron energy 233.72693481 Virial quotient -1.00375320 Correlation energy -0.81050023 !RSPT2 STATE 2.1 Energy -225.515475384166 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 2.56212272 -2.12108013 0.00000000 Dipole moment /Debye 6.51183985 -5.39089484 0.00000000 !RSPT expec <2.1|H|2.1> -225.396759080870 Correlation energy -0.83111325 !RSPT3 STATE 2.1 Energy -225.536088404069 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 1001 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 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1626.75 367.98 393.41 395.26 404.53 18.52 46.90 0.01 REAL TIME * 1670.59 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -225.536088404069 RS3 RS3 RS3 RS3 MULTI -225.53608840 -225.79648043 -225.53780815 -225.79753417 -224.70497515 ********************************************************************************************************************************** Molpro calculation terminated