Working directory : /state/partition1/1195111/molpro.LwWwsNSeyt/ Global scratch directory : /state/partition1/1195111/molpro.LwWwsNSeyt/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195111/molpro.LwWwsNSeyt/ id : irsamc Nodes nprocs compute-14-3.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 ***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation memory,2000,m file,2,pyrr_sa2cas6_avtz_3a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.11924634 0.62676569 C 0.00000000 -2.11924634 0.62676569 C 0.00000000 1.34568862 -1.85506908 C 0.00000000 -1.34568862 -1.85506908 N 0.00000000 0.00000000 2.10934391 H 0.00000000 0.00000000 4.00257355 H 0.00000000 3.97648410 1.44830201 H 0.00000000 -3.97648410 1.44830201 H 0.00000000 2.56726559 -3.47837232 H 0.00000000 -2.56726559 -3.47837232} BASIS=AVTZ INT {MULTI occ,10,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,2} 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 * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 23:47:20 ********************************************************************************************************************************** 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 pyrr_sa2cas6_avtz_3a2.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 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(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.87438492 -3.37163412 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.77875663 _HOMO = 1.40000000 _EHOMO = -0.29290281 _LUMO = 10.10000000 _ELUMO = 0.17903199 _ENERGY(1:2) = -208.92727398 -208.76316639 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.27557595 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRROLE/molpro.xml _PGROUP = C2v _TIME = 16:43:33 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.63614353 1.63614353 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.03180038 -0.03180038 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 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 * 31.72 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.119246340 0.626765690 2 C 6.00 0.000000000 -2.119246340 0.626765690 3 C 6.00 0.000000000 1.345688620 -1.855069080 4 C 6.00 0.000000000 -1.345688620 -1.855069080 5 N 7.00 0.000000000 0.000000000 2.109343910 6 H 1.00 0.000000000 0.000000000 4.002573550 7 H 1.00 0.000000000 3.976484100 1.448302010 8 H 1.00 0.000000000 -3.976484100 1.448302010 9 H 1.00 0.000000000 2.567265590 -3.478372320 10 H 1.00 0.000000000 -2.567265590 -3.478372320 Bond lengths in Bohr (Angstrom) 1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135 ( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255) 2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640 ( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981) Bond angles 1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147 2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997 3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374 4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 470 NUMBER OF SYMMETRY AOS: 415 NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.27557595 Eigenvalues of metric 1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03 2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01 3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03 4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2605.711 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.68 SEC, REAL TIME: 11.55 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 6.55 SEC FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2236.16 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.33 37.21 0.01 REAL TIME * 44.10 SEC DISK USED * 7.54 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 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 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2020 ( 9 closed/active, 1620 closed/virtual, 0 active/active, 391 active/virtual ) Total number of variables: 2184 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 8 8 0 -208.84522019 -208.84522019 -0.00000000 0.00000006 0.00000000 0.00000000 0.44E-06 4.85 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-09) Final energy: -208.84522019 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 1 1 s 1.00056 3.1 2.00000 0.00000 3 1 s 1.00070 4.1 2.00000 0.00000 1 2 s 0.48861 3 2 s 0.25871 3 4 s -0.42232 5 2 s 0.69281 5.1 2.00000 0.00000 1 1 pz -0.29850 3 2 s 0.72920 5 2 s -0.42523 6 1 s -0.28656 6.1 2.00000 0.00000 1 2 s 0.43778 3 2 s -0.39926 3 1 pz 0.33992 5 1 pz -0.45609 6 1 s -0.50672 9 1 s -0.34819 7.1 2.00000 0.00000 1 2 s 0.37591 1 1 py 0.53316 3 1 py 0.30134 5 1 pz 0.29318 7 1 s 0.62874 7 3 s -0.28562 8.1 2.00000 0.00000 1 1 pz -0.44749 3 1 pz 0.57591 5 1 pz 0.45139 6 1 s 0.43412 9 1 s -0.52641 9.1 2.00000 0.00000 1 1 pz -0.39199 3 1 py 0.80382 7 1 s -0.41485 9 1 s 0.38387 10.1 1.00000 0.00000 1 4 s -0.43320 1 3 pz -0.25317 1 3 py -0.28565 1 4 pz -0.36143 3 4 s -0.46200 3 5 s -1.09627 6 4 s 1.11007 7 3 s 0.73898 7 4 s 0.73306 9 3 s 0.43927 1.2 1.00000 0.00000 1 1 px 0.47580 5 1 px 0.65051 2.2 1.00000 0.00000 3 1 px 0.73580 5 1 px -0.43686 3.2 1.00000 0.00000 1 1 px 0.91017 3 1 px -0.46878 5 1 px -0.66769 1.3 2.00000 0.00000 1 1 s 1.00084 2.3 2.00000 0.00000 3 1 s 1.00030 3.3 2.00000 0.00000 1 2 s 0.78838 3 2 s 0.40753 5 1 py 0.29736 7 1 s 0.31061 7 3 s -0.26374 4.3 2.00000 0.00000 1 4 s 0.39796 1 1 pz 0.48540 3 2 s -0.57232 3 1 py -0.26201 5 1 py 0.39905 9 1 s -0.44501 9 3 s 0.32388 5.3 2.00000 0.00000 1 4 s 0.25751 1 1 py 0.69351 5 1 py -0.46700 7 1 s 0.70327 7 3 s -0.44722 6.3 2.00000 0.00000 1 1 pz -0.50935 3 4 s -0.30864 3 5 s -0.34107 3 1 pz 0.64949 9 1 s -0.67581 9 3 s 0.37670 1.4 1.00000 0.00000 1 1 px 0.77192 3 1 px 0.44050 2.4 1.00000 0.00000 1 1 px -0.62663 3 1 px 1.07174 CI Coefficients of symmetry 1 ============================= 0 220 20 0.96516289 0 222 00 -0.12688473 0 200 22 -0.08982420 0 2ba ab -0.07652762 0 2ab ba -0.07652762 0 220 02 -0.07092536 0 202 20 -0.05779988 0 022 20 -0.05309126 0 2ab ab 0.05283994 0 2ba ba 0.05283994 Energy: -208.92727398 CI Coefficients of symmetry 4 ============================= a 220 a0 0.95528836 a 200 2a 0.13129443 a a2a b0 0.11603107 a 200 a2 -0.10802962 a 022 a0 -0.07971808 a b2a a0 -0.07798961 a 202 a0 -0.06480419 a 2ab 0a 0.05947681 a 2ba 0a -0.05695776 a 220 0a -0.05531219 Energy: -208.76316640 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.927273976908 Nuclear energy 161.27557595 Kinetic energy 209.20826524 One electron energy -602.52650661 Two electron energy 232.32365668 Virial ratio 1.99865688 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.87438511 Dipole moment /Debye 0.00000000 0.00000000 2.22231971 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -208.763166400000 Nuclear energy 161.27557595 Kinetic energy 208.12985777 One electron energy -596.03872767 Two electron energy 225.99998532 Virial ratio 2.00304285 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.37163411 Dipole moment /Debye 0.00000000 0.00000000 -8.56927782 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|DMZ|1.1> 0.874385109990 au = 2.222319707848 Debye !MCSCF expec <1.4|DMZ|1.4> -3.371634110533 au = -8.569277822649 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65144 5 1 s 0.99935 2.1 2.00000 -11.30804 1 1 s 1.00056 3.1 2.00000 -11.25809 3 1 s 1.00070 4.1 2.00000 -1.34312 1 2 s 0.48861 3 2 s 0.25871 3 4 s -0.42232 5 2 s 0.69281 5.1 2.00000 -1.09136 1 1 pz -0.29850 3 2 s 0.72920 5 2 s -0.42523 6 1 s -0.28656 6.1 2.00000 -0.83697 1 2 s 0.43778 3 2 s -0.39926 3 1 pz 0.33992 5 1 pz -0.45609 6 1 s -0.50672 9 1 s -0.34819 7.1 2.00000 -0.78579 1 2 s 0.37591 1 1 py 0.53316 3 1 py 0.30134 5 1 pz 0.29318 7 1 s 0.62874 7 3 s -0.28562 8.1 2.00000 -0.63971 1 1 pz -0.44749 3 1 pz 0.57591 5 1 pz 0.45139 6 1 s 0.43412 9 1 s -0.52641 9.1 2.00000 -0.57703 1 1 pz -0.39199 3 1 py 0.80382 7 1 s -0.41485 9 1 s 0.38387 10.1 0.50000 0.00950 1 4 s -0.43320 1 3 pz -0.25317 1 3 py -0.28565 1 4 pz -0.36143 3 4 s -0.46200 3 5 s -1.09627 6 4 s 1.11007 7 3 s 0.73898 7 4 s 0.73306 9 3 s 0.43927 1.2 1.96687 -0.60062 1 1 px 0.47550 3 1 px 0.31201 5 1 px 0.59926 2.2 1.93208 -0.38139 3 1 px 0.69802 5 1 px -0.52160 3.2 0.07113 0.18957 1 1 px 0.91538 3 1 px -0.47270 5 1 px -0.65470 1.3 2.00000 -11.30807 1 1 s 1.00084 2.3 2.00000 -11.25703 3 1 s 1.00030 3.3 2.00000 -1.02874 1 2 s 0.78838 3 2 s 0.40753 5 1 py 0.29736 7 1 s 0.31061 7 3 s -0.26374 4.3 2.00000 -0.81764 1 4 s 0.39796 1 1 pz 0.48540 3 2 s -0.57232 3 1 py -0.26201 5 1 py 0.39905 9 1 s -0.44501 9 3 s 0.32388 5.3 2.00000 -0.63149 1 4 s 0.25751 1 1 py 0.69351 5 1 py -0.46700 7 1 s 0.70327 7 3 s -0.44722 6.3 2.00000 -0.59856 1 1 pz -0.50935 3 4 s -0.30864 3 5 s -0.34107 3 1 pz 0.64949 9 1 s -0.67581 9 3 s 0.37670 1.4 1.46931 -0.27442 1 1 px 0.76332 3 1 px 0.45504 2.4 0.06060 0.25249 1 1 px -0.63708 3 1 px 1.06565 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 ============================= 0 220 20 0.96660862 0 222 00 -0.12688473 0 200 22 -0.08227768 0 220 02 -0.07144502 0 2ab ba -0.07123505 0 2ba ab -0.07123505 0 202 20 -0.06379970 0 2ab ab 0.05305530 0 2ba ba 0.05305530 Energy: -208.92727398 CI Coefficients of symmetry 4 ============================= a 220 a0 0.95282851 a 200 2a 0.12752154 a a2a b0 0.11265318 a 200 a2 -0.09793543 a b2a a0 -0.08413005 a 202 a0 -0.07293087 a 022 a0 -0.06991785 a 2ba a0 0.06841469 a 220 0a -0.06719935 a 2ba 0a -0.06046451 a 2ab 0a 0.05741619 a ab0 2a -0.05080080 Energy: -208.76316640 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 45.96 8.63 37.21 0.01 REAL TIME * 53.54 SEC DISK USED * 7.54 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: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.56 sec, npass= 1 Memory used: 4.57 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92727398 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1672827 Number of doubly external configurations: 3411146 Total number of contracted configurations: 5087571 Total number of uncontracted configurations: 226171301 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70913611 Zeroth-order valence energy: -17.19273583 Zeroth-order total energy: -107.62629599 First-order energy: -101.30097799 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05812632 -0.01743790 -208.94471187 -0.01743790 -0.77097216 0.58D-01 0.16D+00 5.62 2 1 1 1.21387060 -0.81472175 -209.74199573 -0.79728385 0.00473948 0.51D-03 0.50D-03 7.42 3 1 1 1.20450099 -0.81387555 -209.74114953 0.00084620 -0.00103427 0.80D-05 0.46D-05 9.24 4 1 1 1.20512949 -0.81408459 -209.74135856 -0.00020903 0.00008951 0.14D-06 0.80D-07 11.07 5 1 1 1.20508058 -0.81407020 -209.74134418 0.00001439 -0.00001215 0.27D-08 0.14D-08 12.89 6 1 1 1.20508692 -0.81407212 -209.74134609 -0.00000192 0.00000135 0.55D-10 0.29D-10 14.70 7 1 1 1.20508618 -0.81407190 -209.74134587 0.00000022 -0.00000018 0.12D-11 0.59D-12 16.51 8 1 1 1.20508629 -0.81407193 -209.74134590 -0.00000003 0.00000002 0.27D-13 0.14D-13 18.32 Energies without level shift correction: 8 1 1 1.20508629 -0.75254604 -209.67982002 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00269952 0.00126112 Space S -0.13010208 0.05278787 Space P -0.61974444 0.15103730 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 7.4% 3.9% P 0.3% 52.6% 4.1% Initialization: 28.2% Other: 2.0% Total CPU: 18.3 seconds ===================================== gnormi= 1.00126112 gnorms= 0.05278787 gnormp= 0.15103730 gnorm= 1.20508629 ecorri= -0.00269952 ecorrs= -0.13010208 ecorrp= -0.61974444 ecorr= -0.81407193 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9666086 2222220222222200 -0.1268847 22222202/\2222/\ 0.1242903 2222220200222222 -0.0822776 2222220/2/2222\\ 0.0793102 2222220220222202 -0.0714450 2222220202222220 -0.0637998 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 0.00126112 -0.00269952 0.80823148 Singles 0.05278787 -0.13010207 -0.28147765 Pairs 0.15103730 -0.61974444 -1.34082575 Total 1.20508629 -0.75254604 -0.81407193 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92727398 Nuclear energy 161.27557595 Kinetic energy 209.36102652 One electron energy -601.32066939 Two electron energy 230.30374754 Virial quotient -1.00181657 Correlation energy -0.81407193 !RSPT2 STATE 1.1 Energy -209.741345903373 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.80824010 Dipole moment /Debye 0.00000000 0.00000000 2.05420688 !RSPT expec <1.1|H|1.1> -209.617994537032 Correlation energy -0.83237786 !RSPT3 STATE 1.1 Energy -209.759651841354 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 102.87 56.91 8.63 37.21 0.01 REAL TIME * 112.37 SEC DISK USED * 7.54 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: 4 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.76316640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2406816 Number of doubly external configurations: 3396469 Total number of contracted configurations: 5807703 Total number of uncontracted configurations: 387944816 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70913611 Zeroth-order valence energy: -20.80731219 Zeroth-order total energy: -111.24087235 First-order energy: -97.52229405 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 491178 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 1.05840791 -0.01752237 -208.78068877 -0.01752237 -0.71129005 0.58D-01 0.14D+00 0.75 2 1 1 1.19861890 -0.78414526 -209.54731166 -0.76662288 -0.00088759 0.16D-03 0.20D-03 3.23 3 1 1 1.20423990 -0.78672054 -209.54988694 -0.00257528 -0.00037973 0.17D-05 0.78D-06 5.71 4 1 1 1.20456502 -0.78682273 -209.54998913 -0.00010220 -0.00001403 0.34D-07 0.14D-07 8.19 5 1 1 1.20458095 -0.78682758 -209.54999398 -0.00000484 -0.00000266 0.78D-09 0.24D-09 10.66 6 1 1 1.20458268 -0.78682809 -209.54999449 -0.00000051 -0.00000018 0.32D-10 0.82D-11 13.14 7 1 1 1.20458287 -0.78682815 -209.54999455 -0.00000006 -0.00000003 0.80D-12 0.23D-12 15.59 Energies without level shift correction: 7 1 1 1.20458287 -0.72545329 -209.48861969 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00400244 0.00195889 Space S -0.13569501 0.05868731 Space P -0.58575583 0.14393667 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 8.8% 9.2% P 0.3% 71.7% 3.9% Initialization: 1.2% Other: 2.4% Total CPU: 15.6 seconds ===================================== gnormi= 1.00195889 gnorms= 0.05868731 gnormp= 0.14393667 gnorm= 1.20458287 ecorri= -0.00400244 ecorrs= -0.13569501 ecorrp= -0.58575583 ecorr= -0.78682815 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9528285 222222//2/2222\0 0.1300808 222222/20022222/ 0.1275215 222222/2002222/2 -0.0979355 222222/2022222/0 -0.0729308 222222/2/\22220/ 0.0715413 222222/0222222/0 -0.0699177 222222/22022220/ -0.0671996 222222/2/\2222/0 -0.0632756 222222/\2/2222/0 -0.0588208 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00195889 -0.00400244 0.77814599 Singles 0.05868731 -0.13569500 -0.29435018 Pairs 0.14393667 -0.58575581 -1.27062396 Total 1.20458287 -0.72545325 -0.78682815 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76316640 Nuclear energy 161.27557595 Kinetic energy 208.94126614 One electron energy -596.45212130 Two electron energy 225.62655080 Virial quotient -1.00291339 Correlation energy -0.78682815 !RSPT2 STATE 1.4 Energy -209.549994545487 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.30940550 Dipole moment /Debye 0.00000000 0.00000000 -8.41111882 !RSPT expec <1.4|H|1.4> -209.431736575258 Correlation energy -0.80534819 !RSPT3 STATE 1.4 Energy -209.568514591702 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 168.58 65.71 56.91 8.63 37.21 0.01 REAL TIME * 179.60 SEC DISK USED * 7.54 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: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92727398 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1672827 Number of doubly external configurations: 3411146 Total number of contracted configurations: 5087571 Total number of uncontracted configurations: 226171301 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70913611 Zeroth-order valence energy: -10.75613196 Zeroth-order total energy: -101.18969212 First-order energy: -107.73758186 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05415641 -0.01624692 -208.94352090 -0.01624692 -0.76700297 0.54D-01 0.16D+00 0.66 2 1 1 1.21038199 -0.81054175 -209.73781572 -0.79429482 0.00431734 0.35D-03 0.46D-03 2.49 3 1 1 1.20118797 -0.80958747 -209.73686144 0.00095428 -0.00094352 0.53D-05 0.34D-05 4.31 4 1 1 1.20176128 -0.80977579 -209.73704976 -0.00018832 0.00007614 0.66D-07 0.55D-07 6.13 5 1 1 1.20172164 -0.80976410 -209.73703807 0.00001169 -0.00001009 0.12D-08 0.75D-09 7.95 6 1 1 1.20172618 -0.80976547 -209.73703944 -0.00000137 0.00000104 0.19D-10 0.15D-10 9.77 7 1 1 1.20172572 -0.80976533 -209.73703930 0.00000014 -0.00000013 0.42D-12 0.26D-12 11.58 8 1 1 1.20172578 -0.80976534 -209.73703932 -0.00000002 0.00000001 0.76D-14 0.61D-14 13.40 Energies without level shift correction: 8 1 1 1.20172578 -0.74924761 -209.67652159 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00264378 0.00120004 Space S -0.12741010 0.04987664 Space P -0.61919372 0.15064910 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 10.1% 5.6% P 0.4% 71.9% 5.3% Initialization: 1.6% Other: 3.1% Total CPU: 13.4 seconds ===================================== gnormi= 1.00120004 gnorms= 0.04987664 gnormp= 0.15064910 gnorm= 1.20172578 ecorri= -0.00264378 ecorrs= -0.12741010 ecorrp= -0.61919372 ecorr= -0.80976534 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9666086 2222220222222200 -0.1268847 22222202/\2222/\ 0.1242903 2222220200222222 -0.0822776 2222220/2/2222\\ 0.0793102 2222220220222202 -0.0714450 2222220202222220 -0.0637998 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 0.00120004 -0.00264378 0.80405069 Singles 0.04987664 -0.12741010 -0.27540238 Pairs 0.15064910 -0.61919372 -1.33841366 Total 1.20172578 -0.74924761 -0.80976534 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92727398 Nuclear energy 161.27557595 Kinetic energy 209.40687811 One electron energy -601.45655083 Two electron energy 230.44393556 Virial quotient -1.00157665 Correlation energy -0.80976534 !RSPT2 STATE 1.1 Energy -209.737039321110 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.82051036 Dipole moment /Debye 0.00000000 0.00000000 2.08539271 !RSPT expec <1.1|H|1.1> -209.619625109448 Correlation energy -0.83201620 !RSPT3 STATE 1.1 Energy -209.759290177156 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 220.55 51.97 65.71 56.91 8.63 37.21 0.01 REAL TIME * 233.03 SEC DISK USED * 7.54 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: 4 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.76316640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2406816 Number of doubly external configurations: 3396469 Total number of contracted configurations: 5807703 Total number of uncontracted configurations: 387944816 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70913611 Zeroth-order valence energy: -14.62304108 Zeroth-order total energy: -105.05660123 First-order energy: -103.70656517 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 491178 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 1.05126892 -0.01538067 -208.77854707 -0.01538067 -0.70248385 0.51D-01 0.14D+00 0.74 2 1 1 1.18940192 -0.77247826 -209.53564466 -0.75709758 -0.00085594 0.11D-03 0.18D-03 3.22 3 1 1 1.19493115 -0.77494711 -209.53811351 -0.00246885 -0.00033346 0.89D-06 0.54D-06 5.71 4 1 1 1.19522482 -0.77503865 -209.53820505 -0.00009154 -0.00001284 0.66D-08 0.58D-08 8.19 5 1 1 1.19523728 -0.77504242 -209.53820882 -0.00000377 -0.00000200 0.10D-09 0.50D-10 10.67 6 1 1 1.19523835 -0.77504274 -209.53820914 -0.00000032 -0.00000014 0.12D-11 0.96D-12 13.15 7 1 1 1.19523843 -0.77504276 -209.53820916 -0.00000002 -0.00000002 0.27D-13 0.12D-13 15.61 Energies without level shift correction: 7 1 1 1.19523843 -0.71647123 -209.47963763 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00378673 0.00171110 Space S -0.12953867 0.05167669 Space P -0.58314583 0.14185064 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 8.9% 9.2% P 0.3% 71.7% 4.0% Initialization: 1.2% Other: 2.3% Total CPU: 15.6 seconds ===================================== gnormi= 1.00171110 gnorms= 0.05167669 gnormp= 0.14185064 gnorm= 1.19523843 ecorri= -0.00378673 ecorrs= -0.12953867 ecorrp= -0.58314583 ecorr= -0.77504276 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9528285 222222//2/2222\0 0.1300808 222222/20022222/ 0.1275215 222222/2002222/2 -0.0979355 222222/2022222/0 -0.0729308 222222/2/\22220/ 0.0715413 222222/0222222/0 -0.0699177 222222/22022220/ -0.0671996 222222/2/\2222/0 -0.0632756 222222/\2/2222/0 -0.0588208 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00171110 -0.00378673 0.76685014 Singles 0.05167669 -0.12953867 -0.28025691 Pairs 0.14185064 -0.58314581 -1.26163599 Total 1.19523843 -0.71647120 -0.77504276 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76316640 Nuclear energy 161.27557595 Kinetic energy 208.88974695 One electron energy -596.33190811 Two electron energy 225.51812300 Virial quotient -1.00310433 Correlation energy -0.77504276 !RSPT2 STATE 1.4 Energy -209.538209162264 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.31838923 Dipole moment /Debye 0.00000000 0.00000000 -8.43395170 !RSPT expec <1.4|H|1.4> -209.434958742371 Correlation energy -0.80295203 !RSPT3 STATE 1.4 Energy -209.566118430877 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 286.19 65.64 51.97 65.71 56.91 8.63 37.21 0.01 REAL TIME * 300.21 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.566118430877 RS3 RS3 RS3 RS3 MULTI -209.56611843 -209.75929018 -209.56851459 -209.75965184 -208.76316640 ********************************************************************************************************************************** Molpro calculation terminated