Working directory : /state/partition2/1195276/molpro.rAU93H294g/ Global scratch directory : /state/partition2/1195276/molpro.rAU93H294g/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195276/molpro.rAU93H294g/ 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= 0.01 sec ***,imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A',2A',3A' calculation memory,2000,m file,2,imid_sa3cas9_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,15,9 closed,15,0 wf,36,1,0 state,3 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 wf,36,1,0 state,1,3} {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} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,3} 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 * imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A',2A',3A' calculation 64 bit serial version DATE: 14-Jan-22 TIME: 11:38:11 ********************************************************************************************************************************** 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_sa3cas9_avtz_ap.wfu assigned. Implementation=df Size= 21.04 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(1:3) = -1.45626388 -1.01506524 -0.38070440 _DMY(1:3) = 0.25176212 -0.87425681 0.42074803 _DMZ(2:3) = 0.00000000 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(1:3) = -224.96212487 -224.73500395 -224.71462037 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _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(1:3) = -0.21565632 -0.21565632 -0.21565632 _DMY_CC(1:3) = 0.89737694 0.89737694 0.89737694 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = -1.93371832 -1.93371832 -1.93371832 _DMY_NUC(1:3) = -0.34786102 -0.34786102 -0.34786102 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.36811630 -0.15249864 0.90948855 _TRDMY(1:3) = -0.90311422 0.10951987 0.95225808 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 21.04 500 610 700 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 * 0.17 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: 8.05 SEC, REAL TIME: 182.85 SEC SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.86 SEC, REAL TIME: 137.14 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 21.04 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 46.94 46.82 0.01 REAL TIME * 356.28 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: 15 ( 15 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 2520 (7056 determinants, 7056 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: 0.33333 0.33333 0.33333 Number of orbital rotations: 3876 ( 0 closed/active, 2985 closed/virtual, 0 active/active, 891 active/virtual ) Total number of variables: 25044 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 27 39 0 -224.80391640 -224.80391640 -0.00000000 0.00003741 0.00000001 0.00000001 0.82E-04 13.09 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.10E-07) Final energy: -224.80391640 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99926 2.1 2.00000 0.00000 5 1 s 0.99890 3.1 2.00000 0.00000 1 1 s 1.00074 4.1 2.00000 0.00000 2 1 s 1.00008 5.1 2.00000 0.00000 3 1 s 0.99993 6.1 2.00000 0.00000 1 2 s 0.38994 2 2 s 0.30300 3 2 s 0.25274 4 2 s 0.57398 5 2 s 0.36301 7.1 2.00000 0.00000 3 2 s 0.28646 4 2 s -0.54606 5 2 s 0.60212 7 1 s -0.25665 8.1 2.00000 0.00000 1 2 s -0.45042 2 2 s 0.56916 3 2 s 0.48105 4 1 py -0.25046 9.1 2.00000 0.00000 1 2 s -0.39899 2 2 s -0.30339 3 1 px 0.30774 4 1 px -0.42157 5 2 s 0.25856 5 1 py -0.26205 7 1 s 0.50989 10.1 2.00000 0.00000 1 1 px -0.34046 2 1 px 0.31311 3 2 s 0.45301 4 1 py 0.36295 5 2 s -0.28629 9 1 s 0.34156 11.1 2.00000 0.00000 1 1 py -0.31603 2 1 py 0.33582 4 1 px 0.32026 6 1 s -0.40290 7 1 s -0.28524 8 1 s -0.40300 12.1 2.00000 0.00000 2 1 px -0.49433 3 1 px 0.51793 4 1 px 0.31377 7 1 s -0.40799 8 1 s 0.27054 9 1 s 0.31431 13.1 2.00000 0.00000 1 1 px 0.27561 1 1 py 0.30975 2 1 py 0.46702 4 1 py -0.43525 6 1 s 0.37227 6 3 s -0.25231 8 1 s -0.53808 8 3 s 0.31407 14.1 2.00000 0.00000 1 1 py 0.47067 3 1 py 0.52678 5 1 py -0.44674 6 1 s 0.45433 6 3 s -0.30908 9 1 s -0.52615 9 3 s 0.34661 15.1 2.00000 0.00000 3 1 px -0.25026 5 2 s 0.34959 5 5 s 0.26132 5 1 px 0.73771 1.2 1.00000 0.00000 1 1 pz 0.33828 2 1 pz 0.31712 4 1 pz 0.66883 2.2 1.00000 0.00000 1 1 pz 0.25576 3 1 pz 0.38063 4 1 pz -0.39536 5 1 pz 0.63129 3.2 1.00000 0.00000 1 1 pz -0.46555 2 1 pz 0.57877 3 1 pz 0.48084 4.2 1.00000 0.00000 1 1 pz -0.37756 1 4 pz -1.02156 2 4 pz -0.80268 4 1 pz 0.41431 4 4 pz 0.62679 5 1 pz 0.33581 5 4 pz 0.54822 5.2 1.00000 0.00000 1 1 pz 0.44366 2 4 pz -1.23040 3 1 pz 0.45588 3 4 pz 0.48437 4 4 pz 0.38596 5 1 pz -0.59060 6.2 1.00000 0.00000 1 1 pz -0.37209 1 4 pz 0.50490 2 1 pz -0.73426 2 4 pz 0.47486 3 1 pz 0.57728 4 1 pz 0.34844 5 4 pz -0.25693 7.2 1.00000 0.00000 1 1 pz 0.68435 1 3 pz -0.64487 1 4 pz -1.19784 2 1 pz -0.32471 2 4 pz 1.31825 3 1 pz 0.27212 3 4 pz -0.80171 5 1 pz -0.44489 5 3 pz 0.34640 5 4 pz 0.74669 8.2 1.00000 0.00000 1 1 pz 0.25945 1 4 pz 0.28077 2 4 pz 0.45795 4 1 pz 1.38133 4 3 pz -1.08096 4 4 pz -0.41634 9.2 1.00000 0.00000 1 1 pz 0.36650 1 4 pz 0.26934 2 3 pz 0.32150 2 4 pz -0.26443 3 1 pz 0.27103 3 4 pz 0.26198 5 1 pz 1.04143 5 3 pz -0.83091 5 4 pz -0.40290 CI Coefficients of symmetry 1 ============================= 222000000 0.95321774 0.01839687 -0.04110588 22ab00000 -0.00600314 0.63912957 -0.02029232 22ba00000 0.00600314 -0.63912957 0.02029232 22b0a0000 -0.00511139 -0.07892824 -0.54501339 22a0b0000 0.00511139 0.07892824 0.54501339 2b2a00000 0.02105788 -0.01448138 0.24427366 2a2b00000 -0.02105788 0.01448138 -0.24427366 2a200b000 -0.05287104 0.06643031 -0.21512485 2b200a000 0.05287104 -0.06643031 0.21512485 22b00a000 -0.02328086 0.15293904 0.03277869 22a00b000 0.02328086 -0.15293904 -0.03277869 220002000 -0.12372281 -0.00604963 -0.03602908 2ab020000 -0.00923200 0.02034436 -0.09318903 2ba020000 0.00923200 -0.02034436 0.09318903 2200ba000 0.01911708 -0.03843873 0.09066013 2200ab000 -0.01911708 0.03843873 -0.09066013 2ab002000 0.01293391 -0.00876845 0.07907797 2ba002000 -0.01293391 0.00876845 -0.07907797 220200000 -0.03709514 -0.00509441 0.07538086 202020000 -0.07327679 0.00939309 0.07432175 2020ab000 -0.01252259 -0.02550581 0.07294183 2020ba000 0.01252259 0.02550581 -0.07294183 22b000a00 -0.02170236 -0.03893564 0.06620699 22a000b00 0.02170236 0.03893564 -0.06620699 2abab0000 0.01177317 -0.02732673 0.06548927 2baba0000 0.01177317 -0.02732673 0.06548927 202200000 -0.04613661 -0.02577250 -0.06455214 2aba0b000 -0.01354898 -0.05889785 0.05182196 2bab0a000 -0.01354898 -0.05889785 0.05182196 20ba20000 0.00085507 0.05669160 0.02062279 20ab20000 -0.00085507 -0.05669160 -0.02062279 2baa0b000 -0.01206132 0.05386857 -0.04878477 2abb0a000 -0.01206132 0.05386857 -0.04878477 2baab0000 -0.03564124 0.05203348 -0.04328276 2abba0000 -0.03564124 0.05203348 -0.04328276 220a0b000 -0.05113283 -0.01233440 0.04036992 220b0a000 0.05113283 0.01233440 -0.04036992 Energy: -224.96212459 -224.73500412 -224.71462048 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -224.962124590952 Nuclear energy 163.50434972 Kinetic energy 224.97133434 One electron energy -628.75379078 Two electron energy 240.28731647 Virial ratio 1.99995906 !MCSCF STATE 1.1 Dipole moment -1.45626417 0.25176379 0.00000000 Dipole moment /Debye -3.70121188 0.63987780 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -224.735004122971 Nuclear energy 163.50434972 Kinetic energy 224.36080977 One electron energy -623.90314258 Two electron energy 235.66378874 Virial ratio 2.00166782 !MCSCF STATE 2.1 Dipole moment -1.01508975 -0.87427524 0.00000000 Dipole moment /Debye -2.57993180 -2.22204045 0.00000000 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -224.714620484054 Nuclear energy 163.50434972 Kinetic energy 225.04177830 One electron energy -626.59634958 Two electron energy 238.37737938 Virial ratio 1.99854624 !MCSCF STATE 3.1 Dipole moment -0.38062388 0.42081224 0.00000000 Dipole moment /Debye -0.96738604 1.06952796 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> -1.456264166458 au = -3.701211880186 Debye !MCSCF expec <2.1|DMX|2.1> -1.015089748459 au = -2.579931802889 Debye !MCSCF expec <3.1|DMX|3.1> -0.380623881095 au = -0.967386043713 Debye !MCSCF expec <1.1|DMY|1.1> 0.251763785027 au = 0.639877800749 Debye !MCSCF expec <2.1|DMY|2.1> -0.874275235049 au = -2.222040451896 Debye !MCSCF expec <3.1|DMY|3.1> 0.420812235947 au = 1.069527962639 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|2.1> -0.368111929130 au = -0.935585916838 Debye !MCSCF trans <1.1|DMX|3.1> -0.152530654663 au = -0.387668861279 Debye !MCSCF trans <1.1|DMY|2.1> -0.903108179514 au = -2.295321686889 Debye !MCSCF trans <1.1|DMY|3.1> 0.109513228297 au = 0.278336630774 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65573 4 1 s 0.99926 2.1 2.00000 -15.57408 5 1 s 0.99890 3.1 2.00000 -11.31840 1 1 s 1.00074 4.1 2.00000 -11.31268 2 1 s 1.00008 5.1 2.00000 -11.29330 3 1 s 0.99993 6.1 2.00000 -1.38160 1 2 s 0.38994 2 2 s 0.30300 3 2 s 0.25274 4 2 s 0.57398 5 2 s 0.36301 7.1 2.00000 -1.20424 3 2 s 0.28646 4 2 s -0.54606 5 2 s 0.60212 7 1 s -0.25665 8.1 2.00000 -1.05013 1 2 s -0.45042 2 2 s 0.56916 3 2 s 0.48105 4 1 py -0.25046 9.1 2.00000 -0.86579 1 2 s -0.39899 2 2 s -0.30339 3 1 px 0.30774 4 1 px -0.42157 5 2 s 0.25856 5 1 py -0.26205 7 1 s 0.50989 10.1 2.00000 -0.84014 1 1 px -0.34046 2 1 px 0.31311 3 2 s 0.45301 4 1 py 0.36295 5 2 s -0.28629 9 1 s 0.34156 11.1 2.00000 -0.79514 1 1 py -0.31603 2 1 py 0.33581 4 1 px 0.32026 6 1 s -0.40291 7 1 s -0.28524 8 1 s -0.40300 12.1 2.00000 -0.65292 2 1 px -0.49433 3 1 px 0.51793 4 1 px 0.31377 7 1 s -0.40799 8 1 s 0.27054 9 1 s 0.31431 13.1 2.00000 -0.63926 1 1 px 0.27561 1 1 py 0.30976 2 1 py 0.46702 4 1 py -0.43525 6 1 s 0.37227 6 3 s -0.25231 8 1 s -0.53808 8 3 s 0.31407 14.1 2.00000 -0.60940 1 1 py 0.47066 3 1 py 0.52679 5 1 py -0.44674 6 1 s 0.45432 6 3 s -0.30907 9 1 s -0.52615 9 3 s 0.34661 15.1 2.00000 -0.47387 3 1 px -0.25026 5 2 s 0.34959 5 5 s 0.26132 5 1 px 0.73771 1.2 1.95132 -0.61545 1 1 pz 0.35536 2 1 pz 0.31258 4 1 pz 0.57209 5 1 pz 0.27864 2.2 1.82187 -0.41103 3 1 pz 0.34602 4 1 pz -0.52859 5 1 pz 0.57618 3.2 1.37994 -0.27525 1 1 pz -0.46699 2 1 pz 0.55714 3 1 pz 0.47463 4.2 0.37428 0.05100 1 4 pz -1.15193 2 4 pz -1.13990 4 4 pz 0.75711 5 4 pz 0.59607 5.2 0.27222 0.11755 1 1 pz 0.43074 1 3 pz 0.26601 1 4 pz 0.39776 2 4 pz -1.29644 3 4 pz 0.63471 5 1 pz -0.44563 5 4 pz -0.33664 6.2 0.13745 0.16379 1 1 pz -0.46938 1 4 pz 0.57487 2 1 pz -0.66515 3 1 pz 0.58575 4 1 pz 0.33573 5 4 pz -0.33443 7.2 0.04321 0.31248 1 1 pz 0.82944 1 3 pz -0.58985 1 4 pz -0.86898 2 1 pz -0.47554 2 3 pz 0.25847 2 4 pz 1.03206 3 1 pz 0.50797 3 4 pz -0.57839 5 1 pz -0.36684 5 4 pz 0.48147 8.2 0.01015 0.74961 1 4 pz 0.57428 2 3 pz 0.26601 3 4 pz 0.32141 4 1 pz 0.74179 4 3 pz -0.65826 5 1 pz 0.99269 5 3 pz -0.78653 5 4 pz -0.53128 9.2 0.00957 0.80320 2 4 pz 0.52805 4 1 pz 1.22106 4 3 pz -0.86277 4 4 pz -0.31578 5 1 pz -0.64893 5 3 pz 0.38577 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 ============================= 222000000 0.95626015 0.00352710 -0.02352268 22ab00000 0.00032169 0.64753701 0.15115048 22ba00000 -0.00032169 -0.64753701 -0.15115048 22b0a0000 0.00896569 0.09865371 -0.51154643 22a0b0000 -0.00896569 -0.09865371 0.51154643 2b200a000 0.04199601 -0.06563427 0.23696427 2a200b000 -0.04199601 0.06563427 -0.23696427 2b2a00000 0.01139592 -0.03907363 0.19143691 2a2b00000 -0.01139592 0.03907363 -0.19143691 220002000 -0.12578852 0.00086231 -0.02564519 2b20a0000 -0.00932712 0.00689675 -0.12180781 2a20b0000 0.00932712 -0.00689675 0.12180781 2200ba000 -0.02336777 -0.04246847 0.08745513 2200ab000 0.02336777 0.04246847 -0.08745513 22b00a000 -0.00975159 0.06809300 -0.08661552 22a00b000 0.00975159 -0.06809300 0.08661552 22000ab00 -0.02543653 0.02333085 -0.08610579 22000ba00 0.02543653 -0.02333085 0.08610579 2ab020000 -0.02241124 0.02505228 -0.07446563 2ba020000 0.02241124 -0.02505228 0.07446563 22b000a00 -0.00143493 0.02701696 -0.07165817 22a000b00 0.00143493 -0.02701696 0.07165817 2ab002000 0.01523351 -0.01431140 0.06758427 2ba002000 -0.01523351 0.01431140 -0.06758427 202020000 -0.06492318 -0.00281771 0.03107032 ba20ab000 -0.01291527 -0.01710125 0.06118710 ab20ba000 -0.01291527 -0.01710125 0.06118710 2ba0a0b00 0.01189350 -0.01763094 0.06115245 2ab0b0a00 0.01189350 -0.01763094 0.06115245 2aba0b000 -0.00005393 -0.06041746 0.02683718 2bab0a000 -0.00005393 -0.06041746 0.02683718 2ba0b0a00 -0.00338122 0.02141933 -0.05937834 2ab0a0b00 -0.00338122 0.02141933 -0.05937834 b2a020000 0.01883348 -0.00454528 0.05777982 a2b020000 -0.01883348 0.00454528 -0.05777982 2ba0ba000 0.03721859 0.03633968 -0.05615666 2ab0ab000 0.03721859 0.03633968 -0.05615666 2020ab000 -0.00406659 -0.02069722 0.05575682 2020ba000 0.00406659 0.02069722 -0.05575682 2baa0b000 -0.01367654 0.05376681 -0.01965620 2abb0a000 -0.01367654 0.05376681 -0.01965620 ab20ab000 0.01302281 0.01355428 -0.05087608 ba20ba000 0.01302281 0.01355428 -0.05087608 Energy: -224.96212459 -224.73500412 -224.71462048 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 * 70.01 23.07 46.82 0.01 REAL TIME * 380.79 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: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 8.08 sec, npass= 1 Memory used: 11.76 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-05 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -18.25964260 Zeroth-order total energy: -119.92910604 First-order energy: -105.03301855 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.57 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06710989 -0.02013297 -224.98225756 -0.02013297 -0.77409141 0.67D-01 0.14D+00 222.06 2 1 1 1.20477700 -0.81904049 -225.78116508 -0.79890752 0.00567457 0.38D-03 0.59D-03 609.73 3 1 1 1.19922736 -0.81989746 -225.78202205 -0.00085697 -0.00188889 0.20D-04 0.52D-05 996.56 4 1 1 1.19955928 -0.82005833 -225.78218292 -0.00016086 0.00015095 0.25D-06 0.63D-06 1381.55 5 1 1 1.19956020 -0.82006088 -225.78218547 -0.00000255 -0.00005317 0.36D-07 0.93D-08 1768.01 6 1 1 1.19956348 -0.82006197 -225.78218656 -0.00000109 0.00000524 0.65D-09 0.15D-08 2153.91 7 1 1 1.19956435 -0.82006223 -225.78218682 -0.00000026 -0.00000204 0.10D-09 0.33D-10 2538.60 8 1 1 1.19956442 -0.82006225 -225.78218684 -0.00000002 0.00000023 0.28D-11 0.50D-11 2924.93 Energies without level shift correction: 8 1 1 1.19956442 -0.76019293 -225.72231752 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00382258 0.00158652 Space S -0.16774060 0.06219106 Space P -0.58862975 0.13578684 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 7.3% 4.5% P 0.1% 80.2% 0.1% Initialization: 1.4% Other: 0.7% Total CPU: 2924.9 seconds ===================================== gnormi= 1.00158652 gnorms= 0.06219106 gnormp= 0.13578684 gnorm= 1.19956442 ecorri= -0.00382258 ecorrs= -0.16774060 ecorrp= -0.58862975 ecorr= -0.82006225 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000000 0.9562602 2222222222220002000 -0.1257886 22222222222//0\\000 -0.0756887 2222222222202020000 -0.0649232 2222222222/2\00/\00 0.0648035 22222222222/200\000 -0.0593913 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 0.00158652 -0.00382258 0.81181489 Singles 0.06219106 -0.16774058 -0.36190214 Pairs 0.13578684 -0.58862967 -1.26997500 Total 1.19956442 -0.76019282 -0.82006225 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.96212459 Nuclear energy 163.50434972 Kinetic energy 225.29019883 One electron energy -627.85761249 Two electron energy 238.57107593 Virial quotient -1.00218380 Correlation energy -0.82006225 !RSPT2 STATE 1.1 Energy -225.782186843009 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.44253338 0.21378952 0.00000000 Dipole moment /Debye -3.66631398 0.54336316 0.00000000 !RSPT expec <1.1|H|1.1> -225.659824461684 Correlation energy -0.83693593 !RSPT3 STATE 1.1 Energy -225.799060517483 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 * 9268.09 9198.07 23.07 46.82 0.01 REAL TIME * 9646.09 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: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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 -224.73500412 1 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -20.77578919 Zeroth-order total energy: -122.44525263 First-order energy: -102.28975150 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06921720 -0.02076516 -224.75576928 -0.02076516 -0.73783642 0.69D-01 0.13D+00 702.09 2 1 2 1.20062150 -0.80695411 -225.54195823 -0.78618895 -0.00069882 0.19D-03 0.40D-03 1090.94 3 1 2 1.20452966 -0.80993668 -225.54494080 -0.00298257 -0.00131343 0.14D-04 0.23D-05 1483.94 4 1 2 1.20480603 -0.81006262 -225.54506674 -0.00012594 0.00000784 0.13D-06 0.45D-06 1879.50 5 1 2 1.20483865 -0.81007412 -225.54507824 -0.00001150 -0.00003626 0.31D-07 0.64D-08 2272.38 6 1 2 1.20484417 -0.81007587 -225.54507999 -0.00000175 -0.00000058 0.66D-09 0.16D-08 2664.20 7 1 2 1.20484592 -0.81007640 -225.54508052 -0.00000053 -0.00000142 0.16D-09 0.47D-10 3056.19 8 1 2 1.20484624 -0.81007649 -225.54508061 -0.00000010 -0.00000007 0.60D-11 0.12D-10 3447.43 Energies without level shift correction: 8 1 2 1.20484624 -0.74862262 -225.48362674 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00540585 0.00240595 Space S -0.17526029 0.07002197 Space P -0.56795648 0.13241832 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.0% S 6.2% 3.9% P 0.0% 69.2% 0.1% Initialization: 0.8% Other: 0.6% Total CPU: 3447.4 seconds ===================================== gnormi= 1.00240595 gnorms= 0.07002197 gnormp= 0.13241832 gnorm= 1.20484624 ecorri= -0.00540585 ecorrs= -0.17526029 ecorrp= -0.56795648 ecorr= -0.81007649 Reference coefficients greater than 0.0500000 ============================================= 222222222222/\00000 0.9157596 222222222222/0\0000 -0.1395048 22222222222/\/0\000 -0.1141820 222222222222/00\000 -0.0962957 22222222222/200\000 0.0928146 2222222222/2\/\0000 -0.0816706 2222222222/\2/0\000 -0.0736870 22222222222/\/00\00 -0.0717503 2222222222/2\/0\000 0.0659139 22222222222200/\000 0.0600567 22222222222/\0/\000 0.0578867 222222222220/\20000 -0.0565326 2222222222220/00\00 -0.0560414 22222222222/2\00000 0.0552541 222222222220/\02000 -0.0521855 222222222220/\/0\00 -0.0501276 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 0.00240595 -0.00540585 0.79837714 Singles 0.07002197 -0.17526026 -0.37929452 Pairs 0.13241832 -0.56795639 -1.22915911 Total 1.20484624 -0.74862250 -0.81007649 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.73500412 Nuclear energy 163.50434972 Kinetic energy 225.05885572 One electron energy -624.00103541 Two electron energy 234.95160507 Virial quotient -1.00216043 Correlation energy -0.81007649 !RSPT2 STATE 2.1 Energy -225.545080614444 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -0.98741758 -0.81285855 0.00000000 Dipole moment /Debye -2.50960076 -2.06594504 0.00000000 !RSPT expec <2.1|H|2.1> -225.418200802100 Correlation energy -0.82314698 !RSPT3 STATE 2.1 Energy -225.558151105191 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 * 19135.15 9867.06 9198.07 23.07 46.82 0.01 REAL TIME * 19570.09 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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 3 -224.71462048 2 -224.73500412 1 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -18.83047751 Zeroth-order total energy: -120.49994095 First-order energy: -104.21467954 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 28.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 3 1.07555206 -0.02266562 -224.73728610 -0.02266562 -0.76697271 0.76D-01 0.14D+00 955.27 2 1 3 1.21567242 -0.82836877 -225.54298925 -0.80570315 0.00166724 0.19D-03 0.50D-03 1349.25 3 1 3 1.21476397 -0.83002643 -225.54464691 -0.00165766 -0.00160132 0.21D-04 0.40D-05 1742.35 4 1 3 1.21491897 -0.83012838 -225.54474887 -0.00010196 0.00007963 0.23D-06 0.72D-06 2127.24 5 1 3 1.21493840 -0.83013651 -225.54475699 -0.00000812 -0.00004881 0.50D-07 0.12D-07 2509.43 6 1 3 1.21494254 -0.83013787 -225.54475836 -0.00000137 0.00000285 0.12D-08 0.27D-08 2893.40 7 1 3 1.21494391 -0.83013829 -225.54475877 -0.00000041 -0.00000203 0.28D-09 0.89D-10 3277.35 8 1 3 1.21494413 -0.83013835 -225.54475884 -0.00000007 0.00000012 0.12D-10 0.23D-10 3661.60 Energies without level shift correction: 8 1 3 1.21494413 -0.76565512 -225.48027560 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00448209 0.00209307 Space S -0.17379205 0.07455007 Space P -0.58738098 0.13830099 ===================================== Analysis of CPU times by interactions ===================================== I S P I 24.8% S 5.9% 3.6% P 0.0% 64.1% 0.1% Initialization: 0.9% Other: 0.6% Total CPU: 3661.6 seconds ===================================== gnormi= 1.00209307 gnorms= 0.07455007 gnormp= 0.13830099 gnorm= 1.21494413 ecorri= -0.00448209 ecorrs= -0.17379205 ecorrp= -0.58738098 ecorr= -0.83013835 Reference coefficients greater than 0.0500000 ============================================= 222222222222/0\0000 0.7234372 22222222222/200\000 -0.3351196 22222222222/2\00000 -0.2707263 222222222222/\00000 0.2137591 22222222222/20\0000 0.1722628 22222222222200/\000 -0.1236803 222222222222/00\000 0.1224920 222222222222000/\00 -0.1217723 22222222222/\0/0\00 -0.1205311 2222222222/\20/\000 -0.1120636 22222222222/\020000 -0.1053105 222222222222/000\00 0.1013400 22222222222/\002000 0.0955788 22222222222/\0/\000 -0.0941882 2222222222/2\020000 -0.0817130 22222222222020/\000 0.0788521 2222222222/2\002000 0.0671550 2222222222/2\/0\000 0.0646222 2222222222220/00\00 -0.0616348 222222222220200/\00 0.0608034 2222222222202/\0000 0.0553518 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00209307 -0.00448209 0.82041908 Singles 0.07455007 -0.17379202 -0.37685750 Pairs 0.13830099 -0.58738088 -1.27369994 Total 1.21494413 -0.76565499 -0.83013835 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.71462048 Nuclear energy 163.50434972 Kinetic energy 225.51691426 One electron energy -626.12808861 Two electron energy 237.07898005 Virial quotient -1.00012347 Correlation energy -0.83013835 !RSPT2 STATE 3.1 Energy -225.544758838707 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment -0.39357422 0.42171224 0.00000000 Dipole moment /Debye -1.00030036 1.07181539 0.00000000 !RSPT expec <3.1|H|3.1> -225.400522845499 Correlation energy -0.83333304 !RSPT3 STATE 3.1 Energy -225.547953528415 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 * 29112.35 9977.20 9867.06 9198.07 23.07 46.82 0.01 REAL TIME * 29628.81 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: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-05 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -11.84208243 Zeroth-order total energy: -113.51154587 First-order energy: -111.45057872 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 27.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06366399 -0.01909920 -224.98122379 -0.01909920 -0.77017010 0.64D-01 0.14D+00 211.03 2 1 1 1.20145821 -0.81466661 -225.77679120 -0.79556741 0.00537259 0.31D-03 0.56D-03 602.90 3 1 1 1.19598540 -0.81544166 -225.77756626 -0.00077506 -0.00181323 0.19D-04 0.47D-05 996.77 4 1 1 1.19629862 -0.81559357 -225.77771816 -0.00015190 0.00014174 0.22D-06 0.58D-06 1378.32 5 1 1 1.19630030 -0.81559620 -225.77772079 -0.00000263 -0.00005039 0.32D-07 0.83D-08 1758.43 6 1 1 1.19630330 -0.81559719 -225.77772178 -0.00000100 0.00000488 0.55D-09 0.13D-08 2139.11 7 1 1 1.19630409 -0.81559743 -225.77772202 -0.00000024 -0.00000190 0.85D-10 0.28D-10 2518.90 Energies without level shift correction: 7 1 1 1.19630409 -0.75670620 -225.71883079 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00376837 0.00153252 Space S -0.16494172 0.05938763 Space P -0.58799612 0.13538394 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.5% S 7.3% 4.4% P 0.1% 79.6% 0.1% Initialization: 1.2% Other: 0.7% Total CPU: 2518.9 seconds ===================================== gnormi= 1.00153252 gnorms= 0.05938763 gnormp= 0.13538394 gnorm= 1.19630409 ecorri= -0.00376837 ecorrs= -0.16494172 ecorrp= -0.58799612 ecorr= -0.81559743 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000000 0.9562602 2222222222220002000 -0.1257886 22222222222//0\\000 -0.0756887 2222222222202020000 -0.0649232 2222222222/2\00/\00 0.0648035 22222222222/200\000 -0.0593913 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 0.00153252 -0.00376837 0.80747438 Singles 0.05938763 -0.16494176 -0.35555691 Pairs 0.13538394 -0.58799629 -1.26751489 Total 1.19630409 -0.75670642 -0.81559743 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.96212459 Nuclear energy 163.50434972 Kinetic energy 225.31695239 One electron energy -627.94384497 Two electron energy 238.66177323 Virial quotient -1.00204498 Correlation energy -0.81559743 !RSPT2 STATE 1.1 Energy -225.777722021204 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.44385089 0.22082477 0.00000000 Dipole moment /Debye -3.66966256 0.56124383 0.00000000 !RSPT expec <1.1|H|1.1> -225.661698956239 Correlation energy -0.83690382 !RSPT3 STATE 1.1 Energy -225.799028412843 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 * 37910.13 8797.78 9977.20 9867.06 9198.07 23.07 46.82 0.01 REAL TIME * 38483.15 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: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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 -224.73500412 1 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -14.61766572 Zeroth-order total energy: -116.28712916 First-order energy: -108.44787496 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 27.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06137985 -0.01841396 -224.75341808 -0.01841396 -0.72803580 0.61D-01 0.13D+00 684.22 2 1 2 1.19066481 -0.79404836 -225.52905248 -0.77563440 -0.00059550 0.16D-03 0.36D-03 1072.59 3 1 2 1.19443991 -0.79687319 -225.53187731 -0.00282483 -0.00121945 0.11D-04 0.19D-05 1462.94 4 1 2 1.19469152 -0.79698617 -225.53199029 -0.00011298 0.00000811 0.88D-07 0.33D-06 1844.25 5 1 2 1.19471567 -0.79699474 -225.53199887 -0.00000857 -0.00003172 0.18D-07 0.35D-08 2228.38 6 1 2 1.19471985 -0.79699606 -225.53200018 -0.00000131 -0.00000044 0.28D-09 0.70D-09 2615.49 7 1 2 1.19472092 -0.79699638 -225.53200050 -0.00000032 -0.00000112 0.49D-10 0.15D-10 3000.58 8 1 2 1.19472111 -0.79699644 -225.53200056 -0.00000006 -0.00000005 0.14D-11 0.24D-11 3385.98 Energies without level shift correction: 8 1 2 1.19472111 -0.73858010 -225.47358423 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00519615 0.00219391 Space S -0.16787154 0.06210261 Space P -0.56551242 0.13042460 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.8% S 6.3% 3.9% P 0.0% 69.3% 0.1% Initialization: 0.9% Other: 0.6% Total CPU: 3386.0 seconds ===================================== gnormi= 1.00219391 gnorms= 0.06210261 gnormp= 0.13042460 gnorm= 1.19472111 ecorri= -0.00519615 ecorrs= -0.16787154 ecorrp= -0.56551242 ecorr= -0.79699644 Reference coefficients greater than 0.0500000 ============================================= 222222222222/\00000 0.9157596 222222222222/0\0000 -0.1395048 22222222222/\/0\000 -0.1141820 222222222222/00\000 -0.0962957 22222222222/200\000 0.0928146 2222222222/2\/\0000 -0.0816706 2222222222/\2/0\000 -0.0736870 22222222222/\/00\00 -0.0717503 2222222222/2\/0\000 0.0659139 22222222222200/\000 0.0600567 22222222222/\0/\000 0.0578867 222222222220/\20000 -0.0565326 2222222222220/00\00 -0.0560414 22222222222/2\00000 0.0552541 222222222220/\02000 -0.0521855 222222222220/\/0\00 -0.0501276 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 0.00219391 -0.00519615 0.78578209 Singles 0.06210261 -0.16787152 -0.36229790 Pairs 0.13042460 -0.56551235 -1.22048063 Total 1.19472111 -0.73858002 -0.79699644 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.73500412 Nuclear energy 163.50434972 Kinetic energy 225.02173803 One electron energy -623.92368657 Two electron energy 234.88733629 Virial quotient -1.00226761 Correlation energy -0.79699644 !RSPT2 STATE 2.1 Energy -225.532000560073 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -0.98785537 -0.82504709 0.00000000 Dipole moment /Debye -2.51071345 -2.09692318 0.00000000 !RSPT expec <2.1|H|2.1> -225.422317053284 Correlation energy -0.82114728 !RSPT3 STATE 2.1 Energy -225.556151405031 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 47566.91 9656.77 8797.78 9977.20 9867.06 9198.07 23.07 46.82 0.01 REAL TIME * 48221.12 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 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: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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 3 -224.71462048 2 -224.73500412 1 -224.96212459 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17381316 Zeroth-order valence energy: -12.76925596 Zeroth-order total energy: -114.43871940 First-order energy: -110.27590108 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 3 1.06250463 -0.01875139 -224.73337187 -0.01875139 -0.75197128 0.63D-01 0.14D+00 937.28 2 1 3 1.19956956 -0.80872088 -225.52334136 -0.78996949 0.00162660 0.16D-03 0.41D-03 1323.37 3 1 3 1.19860126 -0.81016421 -225.52478469 -0.00144333 -0.00142691 0.15D-04 0.29D-05 1710.86 4 1 3 1.19873634 -0.81025051 -225.52487099 -0.00008630 0.00006926 0.14D-06 0.46D-06 2097.32 5 1 3 1.19874725 -0.81025544 -225.52487593 -0.00000493 -0.00004003 0.25D-07 0.54D-08 2492.55 6 1 3 1.19875026 -0.81025642 -225.52487691 -0.00000098 0.00000225 0.38D-09 0.10D-08 2883.91 7 1 3 1.19875097 -0.81025664 -225.52487712 -0.00000021 -0.00000147 0.70D-10 0.20D-10 3268.64 Energies without level shift correction: 7 1 3 1.19875097 -0.75063134 -225.46525183 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00418826 0.00178447 Space S -0.16305148 0.06157522 Space P -0.58339160 0.13539128 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.3% S 5.6% 3.5% P 0.1% 61.9% 0.1% Initialization: 0.9% Other: 0.6% Total CPU: 3268.6 seconds ===================================== gnormi= 1.00178447 gnorms= 0.06157522 gnormp= 0.13539128 gnorm= 1.19875097 ecorri= -0.00418826 ecorrs= -0.16305148 ecorrp= -0.58339160 ecorr= -0.81025664 Reference coefficients greater than 0.0500000 ============================================= 222222222222/0\0000 0.7234372 22222222222/200\000 -0.3351196 22222222222/2\00000 -0.2707263 222222222222/\00000 0.2137591 22222222222/20\0000 0.1722628 22222222222200/\000 -0.1236803 222222222222/00\000 0.1224920 222222222222000/\00 -0.1217723 22222222222/\0/0\00 -0.1205311 2222222222/\20/\000 -0.1120636 22222222222/\020000 -0.1053105 222222222222/000\00 0.1013400 22222222222/\002000 0.0955788 22222222222/\0/\000 -0.0941882 2222222222/2\020000 -0.0817130 22222222222020/\000 0.0788521 2222222222/2\002000 0.0671550 2222222222/2\/0\000 0.0646222 2222222222220/00\00 -0.0616348 222222222220200/\00 0.0608034 2222222222202/\0000 0.0553518 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00178447 -0.00418826 0.80121484 Singles 0.06157522 -0.16305150 -0.35200649 Pairs 0.13539128 -0.58339167 -1.25946498 Total 1.19875097 -0.75063143 -0.81025664 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.71462048 Nuclear energy 163.50434972 Kinetic energy 225.51557732 One electron energy -626.16292992 Two electron energy 237.13370308 Virial quotient -1.00004124 Correlation energy -0.81025664 !RSPT2 STATE 3.1 Energy -225.524877119101 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment -0.40554799 0.41501228 0.00000000 Dipole moment /Debye -1.03073265 1.05478692 0.00000000 !RSPT expec <3.1|H|3.1> -225.408002180067 Correlation energy -0.83119210 !RSPT3 STATE 3.1 Energy -225.545812582640 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 57261.24 9694.32 9656.77 8797.78 9977.20 9867.06 9198.07 23.07 46.82 0.01 REAL TIME * 57967.69 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -225.545812582640 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -225.54581258 -225.55615141 -225.79902841 -225.54795353 -225.55815111 -225.79906052 -224.71462048 ********************************************************************************************************************************** Molpro calculation terminated