Working directory : /state/partition1/1197323/molpro.xwiQyg1hiz/ Global scratch directory : /state/partition1/1197323/molpro.xwiQyg1hiz/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197323/molpro.xwiQyg1hiz/ id : irsamc Nodes nprocs compute-15-2.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 ***,cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation memory,2000,m file,2,cyanof_sa3cas7_avtz_as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C -0.91561483 0.00000000 -1.22522833 C -0.01092219 0.00000000 1.39523175 N 0.64170259 0.00000000 3.48820325 O 0.50833684 0.00000000 -3.00337867 H -2.97202213 0.00000000 -1.42565674} BASIS=AVTZ INT {MULTI occ,13,4 closed,10,0 wf,28,1,0 wf,28,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,2,0} {RS3,shift=0.3 wf,28,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.14 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation 64 bit serial version DATE: 01-Feb-22 TIME: 22:03:29 ********************************************************************************************************************************** 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 cyanof_sa3cas7_avtz_as.wfu assigned. Implementation=df Size= 19.81 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 = 28.00000000 _PROGRAM = MULTI _DMX(1:3) = -0.92283820 -0.72790901 -0.60551733 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.52049188 -1.13254630 0.67733231 _DMX_SCF = -0.99318518 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.35982971 _HOMO = 2.20000000 _EHOMO = -0.49442499 _LUMO = 3.20000000 _ELUMO = 0.04928054 _ENERGY(1:3) = -205.77354313 -205.62575628 -205.49388498 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 88.74919918 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOFORMALDEHYDE/molpro.xml _PGROUP = Cs _TIME = 13:43:39 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = 0.68498303 0.68498303 0.68498303 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.52789198 -0.52789198 -0.52789198 _DMX_NUC(1:3) = 0.02736860 0.02736860 0.02736860 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -0.01524283 -0.01524283 -0.01524283 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.06814499 _TRDMY(1:3) = 0.02152439 0.00148910 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.07390413 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.81 500 610 700 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 * 0.63 SEC DISK USED * 31.29 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry O S aug-cc-pVTZ selected for orbital group 3 Library entry O P aug-cc-pVTZ selected for orbital group 3 Library entry O D aug-cc-pVTZ selected for orbital group 3 Library entry O F aug-cc-pVTZ selected for orbital group 3 Library entry H S aug-cc-pVTZ selected for orbital group 4 Library entry H P aug-cc-pVTZ selected for orbital group 4 Library entry H D aug-cc-pVTZ selected for orbital group 4 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.915614830 0.000000000 -1.225228330 2 C 6.00 -0.010922190 0.000000000 1.395231750 3 N 7.00 0.641702590 0.000000000 3.488203250 4 O 8.00 0.508336840 0.000000000 -3.003378670 5 H 1.00 -2.972022130 0.000000000 -1.425656740 Bond lengths in Bohr (Angstrom) 1-2 2.772233721 1-4 2.278037969 1-5 2.066151623 2-3 2.192361467 ( 1.467002908) ( 1.205485779) ( 1.093360353) ( 1.160147727) Bond angles 1-2-3 178.27156386 2-1-4 122.26525967 2-1-5 114.61358869 4-1-5 123.12115164 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 295 NUMBER OF SYMMETRY AOS: 257 NUMBER OF CONTRACTIONS: 207 ( 136A' + 71A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 17 ( 13A' + 4A" ) NUCLEAR REPULSION ENERGY 88.74919918 Eigenvalues of metric 1 0.247E-04 0.506E-04 0.860E-04 0.214E-03 0.371E-03 0.428E-03 0.693E-03 0.836E-03 2 0.128E-02 0.210E-02 0.387E-02 0.585E-02 0.711E-02 0.110E-01 0.124E-01 0.154E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 644.350 MB (compressed) written to integral file ( 58.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118101520. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998004 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 138590399. AND WROTE 114784334. INTEGRALS IN 332 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.50 SEC SORT2 READ 114784334. AND WROTE 118101520. INTEGRALS IN 2458 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 1.62 SEC FILE SIZES: FILE 1: 675.6 MBYTE, FILE 4: 1392.5 MBYTE, TOTAL: 2068.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 567.78 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.94 7.81 0.01 REAL TIME * 9.91 SEC DISK USED * 1.95 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: 10 ( 10 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 254 (617 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 236 (608 determinants, 1225 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1897 ( 30 closed/active, 1230 closed/virtual, 0 active/active, 637 active/virtual ) Total number of variables: 3730 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 19 58 0 -205.63106146 -205.63106146 -0.00000000 0.00002567 0.00000000 0.00000002 0.20E-06 1.72 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.65E-08) Final energy: -205.63106146 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99830 2.1 2.00000 0.00000 3 1 s 0.99900 3.1 2.00000 0.00000 1 1 s 1.00033 4.1 2.00000 0.00000 2 1 s 0.99957 5.1 2.00000 0.00000 1 2 s 0.42338 4 2 s 0.81352 6.1 2.00000 0.00000 2 2 s 0.58536 2 1 pz 0.32841 3 2 s 0.73079 3 1 pz -0.28363 7.1 2.00000 0.00000 1 2 s 0.61066 1 1 pz 0.27603 2 2 s 0.33875 2 1 pz -0.37545 4 2 s -0.35153 5 1 s 0.31683 8.1 2.00000 0.00000 1 2 s -0.26177 1 1 px 0.30253 1 1 pz 0.45500 2 2 s 0.38261 2 1 pz -0.27683 4 1 px 0.37531 5 1 s -0.46772 9.1 2.00000 0.00000 1 1 px 0.57132 4 2 s -0.25123 4 1 px -0.33054 4 1 pz 0.55859 5 1 s -0.50331 5 3 s 0.25339 10.1 2.00000 0.00000 2 2 s -0.28516 2 1 pz -0.39618 3 2 s 0.49339 3 1 pz 0.71981 11.1 1.00000 0.00000 4 1 px 0.70389 4 1 pz 0.53890 5 1 s 0.28937 12.1 1.00000 0.00000 2 1 px 0.54911 3 1 px 0.63070 13.1 1.00000 0.00000 2 1 px 0.85866 3 1 px -0.91039 3 1 pz 0.26272 1.2 1.00000 0.00000 1 1 py 0.33367 2 1 py 0.56690 3 1 py 0.52798 4 1 py 0.28052 2.2 1.00000 0.00000 1 1 py -0.41322 2 1 py 0.25792 3 1 py 0.38865 4 1 py -0.67680 3.2 1.00000 0.00000 1 1 py 0.59840 2 1 py 0.26955 3 1 py -0.47233 4 1 py -0.59759 4.2 1.00000 0.00000 1 1 py -0.64615 2 1 py 0.82651 3 1 py -0.73213 4 1 py 0.38080 CI Coefficients of symmetry 1 ============================= 220 2200 0.93932059 220 2020 -0.16269008 202 2200 -0.12572754 220 0220 -0.07053158 220 baab -0.06862344 220 abba -0.06862344 220 0202 -0.06659741 220 abab 0.05389746 220 baba 0.05389746 220 2a0b 0.05222698 220 2b0a -0.05222698 2ba a20b 0.05179978 2ab b20a 0.05179978 Energy: -205.77354313 CI Coefficients of symmetry 2 ============================= 2b0 22a0 -0.17312754 0.61162340 2a0 22b0 0.17312754 -0.61162340 b20 22a0 0.60620467 0.16424206 a20 22b0 -0.60620467 -0.16424206 b20 2a20 -0.18894253 0.02196805 a20 2b20 0.18894253 -0.02196805 2b0 220a 0.03351351 0.18077248 2a0 220b -0.03351351 -0.18077248 2a0 2b20 -0.04502157 -0.17851046 2b0 2a20 0.04502157 0.17851046 a20 220b 0.15480199 -0.03587633 b20 220a -0.15480199 0.03587633 b02 22a0 -0.08677158 -0.00716225 a02 22b0 0.08677158 0.00716225 b20 a2ba 0.06086137 0.00803449 a20 b2ab 0.06086137 0.00803449 2b0 202a -0.00224123 -0.05430839 2a0 202b 0.00224123 0.05430839 Energy: -205.62575628 -205.49388497 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -205.773543133631 Nuclear energy 88.74919918 Kinetic energy 205.52027856 One electron energy -455.18327720 Two electron energy 160.66053488 Virial ratio 2.00123231 !MCSCF STATE 1.1 Dipole moment -0.92283822 0.00000000 -0.52049185 Dipole moment /Debye -2.34546717 0.00000000 -1.32287167 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -205.625756276229 Nuclear energy 88.74919918 Kinetic energy 205.63668289 One electron energy -454.86397953 Two electron energy 160.48902407 Virial ratio 1.99994686 !MCSCF STATE 1.2 Dipole moment -0.72790900 0.00000000 -1.13254628 Dipole moment /Debye -1.85003895 0.00000000 -2.87845697 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -205.493884974904 Nuclear energy 88.74919918 Kinetic energy 205.90966843 One electron energy -455.01949474 Two electron energy 160.77641058 Virial ratio 1.99798075 !MCSCF STATE 2.2 Dipole moment -0.60551731 0.00000000 0.67733247 Dipole moment /Debye -1.53897068 0.00000000 1.72149466 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> -0.922838221619 au = -2.345467167303 Debye !MCSCF expec <1.2|DMX|1.2> -0.727908998660 au = -1.850038952815 Debye !MCSCF expec <2.2|DMX|2.2> -0.605517310001 au = -1.538970684752 Debye !MCSCF expec <1.1|DMZ|1.1> -0.520491848384 au = -1.322871672015 Debye !MCSCF expec <1.2|DMZ|1.2> -1.132546278989 au = -2.878456971752 Debye !MCSCF expec <2.2|DMZ|2.2> 0.677332471908 au = 1.721494663953 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> 0.021524385525 au = 0.054705947763 Debye !MCSCF trans <1.1|DMY|2.2> 0.001489116048 au = 0.003784707566 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.63518 4 1 s 0.99830 2.1 2.00000 -15.60735 3 1 s 0.99900 3.1 2.00000 -11.35326 1 1 s 1.00033 4.1 2.00000 -11.31083 2 1 s 0.99957 5.1 2.00000 -1.45801 1 2 s 0.42338 4 2 s 0.81352 6.1 2.00000 -1.26190 2 2 s 0.58536 2 1 pz 0.32841 3 2 s 0.73079 3 1 pz -0.28363 7.1 2.00000 -0.95673 1 2 s 0.61066 1 1 pz 0.27603 2 2 s 0.33875 2 1 pz -0.37545 4 2 s -0.35153 5 1 s 0.31683 8.1 2.00000 -0.74693 1 2 s -0.26177 1 1 px 0.30253 1 1 pz 0.45500 2 2 s 0.38261 2 1 pz -0.27683 4 1 px 0.37531 5 1 s -0.46772 9.1 2.00000 -0.70301 1 1 px 0.57132 4 2 s -0.25123 4 1 px -0.33054 4 1 pz 0.55859 5 1 s -0.50331 5 3 s 0.25339 10.1 2.00000 -0.60401 2 2 s -0.28516 2 1 pz -0.39618 3 2 s 0.49339 3 1 pz 0.71981 11.1 1.65503 -0.44785 2 1 px 0.41335 3 1 px 0.36029 4 1 px 0.57510 4 1 pz 0.40501 5 1 s 0.27820 12.1 1.62703 -0.43530 2 1 px 0.42011 2 1 pz -0.25648 3 1 px 0.51875 4 1 px -0.43199 4 1 pz -0.40751 13.1 0.05779 0.26465 2 1 px 0.85570 3 1 px -0.91484 3 1 pz 0.26328 1.2 1.92927 -0.60389 1 1 py 0.48331 2 1 py 0.30429 4 1 py 0.64453 2.2 1.91260 -0.50534 2 1 py 0.53683 3 1 py 0.61681 4 1 py -0.40744 3.2 0.72141 -0.05982 1 1 py 0.62350 2 1 py 0.27101 3 1 py -0.47563 4 1 py -0.56162 4.2 0.09688 0.29842 1 1 py -0.64724 2 1 py 0.83033 3 1 py -0.72810 4 1 py 0.37688 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 ============================= 220 2200 0.93216251 220 0220 -0.12380213 220 2020 -0.10279898 202 2200 -0.08335952 220 b2a0 -0.08252336 220 a2b0 0.08252336 220 2002 -0.06794253 ba2 2200 -0.06150460 ab2 2200 0.06150460 220 baab -0.05747184 220 abba -0.05747184 220 ba20 0.05076450 220 ab20 -0.05076450 022 2200 -0.05063480 Energy: -205.77354313 CI Coefficients of symmetry 2 ============================= b20 22a0 0.48089890 0.40337979 a20 22b0 -0.48089890 -0.40337979 2b0 22a0 -0.42108709 0.47500718 2a0 22b0 0.42108709 -0.47500718 2b0 220a 0.09752325 0.14929162 2a0 220b -0.09752325 -0.14929162 2a0 2b20 -0.08007137 -0.13639718 2b0 2a20 0.08007137 0.13639718 b20 220a -0.12697624 0.11052188 a20 220b 0.12697624 -0.11052188 b20 2a20 -0.10728805 0.06417538 a20 2b20 0.10728805 -0.06417538 a20 b220 -0.07525186 0.10703406 b20 a220 0.07525186 -0.10703406 2a0 b220 0.06650451 0.10691038 2b0 a220 -0.06650451 -0.10691038 b02 22a0 -0.07084926 -0.00786186 a02 22b0 0.07084926 0.00786186 22a 2b00 -0.00197099 0.06207071 22b 2a00 0.00197099 -0.06207071 20b 22a0 -0.01973899 -0.06006909 20a 22b0 0.01973899 0.06006909 0b2 22a0 0.05650087 -0.00122052 0a2 22b0 -0.05650087 0.00122052 Energy: -205.62575628 -205.49388497 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 10.91 2.97 7.81 0.01 REAL TIME * 13.11 SEC DISK USED * 1.95 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 2.30 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -205.77354313 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 2678900 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4230380 Total number of uncontracted configurations: 362301804 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -15.49351345 Zeroth-order total energy: -139.24907064 First-order energy: -66.52447249 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332711 words, CPU-time: 0.01 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 1.04727802 -0.01418341 -205.78772654 -0.01418341 -0.56457178 0.47D-01 0.89D-01 2.04 2 1 1 1.13829678 -0.60923218 -206.38277531 -0.59504877 0.00100616 0.20D-03 0.16D-03 4.00 3 1 1 1.13823277 -0.61020898 -206.38375212 -0.00097681 -0.00067737 0.30D-05 0.75D-06 5.93 4 1 1 1.13835243 -0.61025367 -206.38379681 -0.00004469 0.00001104 0.34D-07 0.17D-07 7.88 5 1 1 1.13835592 -0.61025482 -206.38379795 -0.00000115 -0.00000617 0.76D-09 0.19D-09 9.82 6 1 1 1.13835690 -0.61025512 -206.38379825 -0.00000030 0.00000013 0.15D-10 0.46D-11 11.78 7 1 1 1.13835697 -0.61025514 -206.38379827 -0.00000002 -0.00000008 0.38D-12 0.84D-13 13.71 Energies without level shift correction: 7 1 1 1.13835697 -0.56874805 -206.34229118 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00655153 0.00310227 Space S -0.13493742 0.04652341 Space P -0.42725910 0.08873129 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 12.0% 7.7% P 0.2% 62.1% 2.2% Initialization: 11.6% Other: 2.3% Total CPU: 13.7 seconds ===================================== gnormi= 1.00310227 gnorms= 0.04652341 gnormp= 0.08873129 gnorm= 1.13835697 ecorri= -0.00655153 ecorrs= -0.13493742 ecorrp= -0.42725910 ecorr= -0.61025514 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9321626 2222222200220 -0.1238035 222222220/2\0 0.1167049 2222222202020 -0.1027977 222222220/\/\ 0.1017682 222222/\22200 0.0869813 2222222022200 -0.0833594 2222222/\2/\0 -0.0805427 2222222/\2/0\ -0.0730008 222222220/\20 -0.0717902 22222222002/\ 0.0701839 2222222202002 -0.0679431 222222/2\2/0\ -0.0672575 2222222202/\0 -0.0672464 2222222202/0\ 0.0661045 22222222020/\ -0.0592658 222222220/20\ -0.0583254 2222220222200 -0.0506348 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 0.00310227 -0.00655153 0.59619582 Singles 0.04652341 -0.13493742 -0.28957024 Pairs 0.08873129 -0.42725909 -0.91688072 Total 1.13835697 -0.56874804 -0.61025514 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.77354313 Nuclear energy 88.74919918 Kinetic energy 205.94283297 One electron energy -454.87612315 Two electron energy 159.74312570 Virial quotient -1.00214120 Correlation energy -0.61025514 !RSPT2 STATE 1.1 Energy -206.383798270677 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.89151563 0.00000000 -0.51387900 Dipole moment /Debye -2.26585828 0.00000000 -1.30606459 !RSPT expec <1.1|H|1.1> -206.322521234697 Correlation energy -0.62493306 !RSPT3 STATE 1.1 Energy -206.398476189459 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 55.94 45.03 2.97 7.81 0.01 REAL TIME * 58.91 SEC DISK USED * 1.95 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -205.62575628 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.53D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 2688980 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4240316 Total number of uncontracted configurations: 360779541 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.79D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -15.14785530 Zeroth-order total energy: -138.90341249 First-order energy: -66.72234378 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.05141586 -0.01542476 -205.64118103 -0.01542476 -0.56683172 0.51D-01 0.90D-01 0.63 2 1 1 1.14815452 -0.62094035 -206.24669662 -0.60551559 -0.00380820 0.46D-03 0.19D-03 2.58 3 1 1 1.14904252 -0.62289462 -206.24865089 -0.00195427 -0.00116325 0.14D-04 0.14D-05 4.53 4 1 1 1.14934076 -0.62301565 -206.24877193 -0.00012103 -0.00007470 0.84D-06 0.54D-07 6.48 5 1 1 1.14937934 -0.62302854 -206.24878482 -0.00001289 -0.00002374 0.69D-07 0.26D-08 8.44 6 1 1 1.14938855 -0.62303140 -206.24878768 -0.00000286 -0.00000294 0.76D-08 0.21D-09 10.40 7 1 1 1.14939101 -0.62303214 -206.24878841 -0.00000074 -0.00000099 0.83D-09 0.23D-10 12.34 8 1 1 1.14939169 -0.62303234 -206.24878862 -0.00000020 -0.00000020 0.10D-09 0.24D-11 14.29 Energies without level shift correction: 8 1 1 1.14939169 -0.57821483 -206.20397111 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00721069 0.00420261 Space S -0.14660097 0.05561010 Space P -0.42440317 0.08957899 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 13.2% 8.7% P 0.3% 69.7% 2.7% Initialization: 1.1% Other: 2.4% Total CPU: 14.3 seconds ===================================== gnormi= 1.00420261 gnorms= 0.05561010 gnormp= 0.08957899 gnorm= 1.14939169 ecorri= -0.00721069 ecorrs= -0.14660097 ecorrp= -0.42440317 ecorr= -0.62303234 Reference coefficients greater than 0.0500000 ============================================= 222222/2022\0 0.6800936 2222222/022\0 -0.5955073 222222/20220\ -0.1795717 222222/202\20 -0.1517277 2222222/0220\ 0.1379189 2222222/02\20 0.1132374 222222/20\220 0.1064224 222222/0222\0 -0.1001961 2222222/0\220 -0.0940518 222222/20\2/\ -0.0820175 2222220/222\0 0.0799044 222222//\2/\\ 0.0779167 2222222/0\2/\ 0.0671657 222222//\2\20 0.0661193 222222/2020\2 -0.0538614 222222/20202\ 0.0523553 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00420261 -0.00721069 0.60749304 Singles 0.05561010 -0.14660088 -0.31592797 Pairs 0.08957899 -0.42440316 -0.91459742 Total 1.14939169 -0.57821472 -0.62303234 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.62575628 Nuclear energy 88.74919918 Kinetic energy 206.15245537 One electron energy -454.63234947 Two electron energy 159.63436167 Virial quotient -1.00046729 Correlation energy -0.62303234 !RSPT2 STATE 1.2 Energy -206.248788617130 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.73437227 0.00000000 -1.05377721 Dipole moment /Debye -1.86646588 0.00000000 -2.67825909 !RSPT expec <1.2|H|1.2> -206.173573829277 Correlation energy -0.62965695 !RSPT3 STATE 1.2 Energy -206.255413225932 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 101.46 45.51 45.03 2.97 7.81 0.01 REAL TIME * 105.14 SEC DISK USED * 1.95 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: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -205.49388497 1 -205.62575628 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 2688980 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4240316 Total number of uncontracted configurations: 360779541 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -14.93254789 Zeroth-order total energy: -138.68810508 First-order energy: -66.80577989 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.06234469 -0.01870341 -205.51258838 -0.01870341 -0.60033116 0.62D-01 0.94D-01 1.34 2 1 2 1.16080078 -0.65212025 -206.14600523 -0.63341685 -0.00157472 0.47D-03 0.28D-03 3.31 3 1 2 1.15960587 -0.65361754 -206.14750251 -0.00149728 -0.00118433 0.12D-04 0.24D-05 5.26 4 1 2 1.15993199 -0.65374217 -206.14762715 -0.00012464 -0.00001660 0.36D-06 0.76D-07 7.22 5 1 2 1.15994258 -0.65374609 -206.14763106 -0.00000391 -0.00002034 0.20D-07 0.22D-08 9.17 6 1 2 1.15994728 -0.65374753 -206.14763251 -0.00000144 -0.00000060 0.13D-08 0.13D-09 11.13 7 1 2 1.15994799 -0.65374774 -206.14763271 -0.00000021 -0.00000058 0.11D-09 0.77D-11 13.08 8 1 2 1.15994819 -0.65374780 -206.14763277 -0.00000006 -0.00000004 0.10D-10 0.64D-12 15.04 Energies without level shift correction: 8 1 2 1.15994819 -0.60576334 -206.09964832 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00814553 0.00462215 Space S -0.15978851 0.06343145 Space P -0.43782930 0.09189459 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 12.5% 8.4% P 0.3% 66.4% 2.5% Initialization: 1.1% Other: 2.3% Total CPU: 15.0 seconds ===================================== gnormi= 1.00462215 gnorms= 0.06343145 gnormp= 0.09189459 gnorm= 1.15994819 ecorri= -0.00814553 ecorrs= -0.15978851 ecorrp= -0.43782930 ecorr= -0.65374780 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\0 0.6717619 222222/2022\0 0.5704665 2222222/0220\ 0.2111361 2222222/02\20 0.1928862 222222/20220\ 0.1562968 222222/20\220 -0.1513646 2222222/0\220 -0.1511994 222222/202\20 0.0907690 22222222/2\00 -0.0877821 22222220/22\0 -0.0849458 222222//\22\0 -0.0592371 2222222/0022\ -0.0563877 2222222/0/\2\ -0.0506353 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00462215 -0.00814553 0.63616623 Singles 0.06343145 -0.15978848 -0.34489170 Pairs 0.09189459 -0.43782930 -0.94502232 Total 1.15994819 -0.60576330 -0.65374780 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.49388497 Nuclear energy 88.74919918 Kinetic energy 206.18289917 One electron energy -454.52392057 Two electron energy 159.62708862 Virial quotient -0.99982896 Correlation energy -0.65374780 !RSPT2 STATE 2.2 Energy -206.147632771819 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment -0.59589505 0.00000000 0.59015905 Dipole moment /Debye -1.51451494 0.00000000 1.49993644 !RSPT expec <2.2|H|2.2> -206.062318921113 Correlation energy -0.65935392 !RSPT3 STATE 2.2 Energy -206.153238896817 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 147.74 46.28 45.51 45.03 2.97 7.81 0.01 REAL TIME * 152.13 SEC DISK USED * 1.95 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -205.77354313 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 2678900 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4230380 Total number of uncontracted configurations: 362301804 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -10.61193226 Zeroth-order total energy: -134.36748945 First-order energy: -71.40605369 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332711 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 1.04457672 -0.01337302 -205.78691615 -0.01337302 -0.56062362 0.45D-01 0.89D-01 0.62 2 1 1 1.13502222 -0.60440298 -206.37794612 -0.59102997 0.00084618 0.16D-03 0.15D-03 2.57 3 1 1 1.13495257 -0.60531705 -206.37886018 -0.00091407 -0.00063417 0.23D-05 0.66D-06 4.52 4 1 1 1.13506604 -0.60535887 -206.37890200 -0.00004182 0.00000770 0.22D-07 0.15D-07 6.46 5 1 1 1.13506916 -0.60535989 -206.37890303 -0.00000102 -0.00000542 0.45D-09 0.15D-09 8.42 6 1 1 1.13507005 -0.60536016 -206.37890330 -0.00000027 0.00000006 0.69D-11 0.34D-11 10.35 7 1 1 1.13507011 -0.60536018 -206.37890331 -0.00000002 -0.00000006 0.16D-12 0.55D-13 12.28 Energies without level shift correction: 7 1 1 1.13507011 -0.56483914 -206.33838228 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00636877 0.00290449 Space S -0.13225700 0.04406913 Space P -0.42621337 0.08809649 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 13.5% 8.6% P 0.3% 69.2% 2.6% Initialization: 1.2% Other: 2.3% Total CPU: 12.3 seconds ===================================== gnormi= 1.00290449 gnorms= 0.04406913 gnormp= 0.08809649 gnorm= 1.13507011 ecorri= -0.00636877 ecorrs= -0.13225700 ecorrp= -0.42621337 ecorr= -0.60536018 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9321626 2222222200220 -0.1238035 222222220/2\0 0.1167049 2222222202020 -0.1027977 222222220/\/\ 0.1017682 222222/\22200 0.0869813 2222222022200 -0.0833594 2222222/\2/\0 -0.0805427 2222222/\2/0\ -0.0730008 222222220/\20 -0.0717902 22222222002/\ 0.0701839 2222222202002 -0.0679431 222222/2\2/0\ -0.0672575 2222222202/\0 -0.0672464 2222222202/0\ 0.0661045 22222222020/\ -0.0592658 222222220/20\ -0.0583254 2222220222200 -0.0506348 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 0.00290449 -0.00636877 0.59170885 Singles 0.04406913 -0.13225700 -0.28348999 Pairs 0.08809649 -0.42621337 -0.91357904 Total 1.13507011 -0.56483914 -0.60536018 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.77354313 Nuclear energy 88.74919918 Kinetic energy 205.94102174 One electron energy -454.87610375 Two electron energy 159.74800126 Virial quotient -1.00212625 Correlation energy -0.60536018 !RSPT2 STATE 1.1 Energy -206.378903311729 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.89839205 0.00000000 -0.51415001 Dipole moment /Debye -2.28333526 0.00000000 -1.30675338 !RSPT expec <1.1|H|1.1> -206.323947418505 Correlation energy -0.62474746 !RSPT3 STATE 1.1 Energy -206.398290593356 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 191.17 43.42 46.28 45.51 45.03 2.97 7.81 0.01 REAL TIME * 196.19 SEC DISK USED * 1.95 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -205.62575628 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.53D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 2688980 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4240316 Total number of uncontracted configurations: 360779541 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.79D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -10.54106213 Zeroth-order total energy: -134.29661932 First-order energy: -71.32913695 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.04432350 -0.01329705 -205.63905333 -0.01329705 -0.55535557 0.44D-01 0.87D-01 0.61 2 1 1 1.13717658 -0.60530138 -206.23105765 -0.59200433 -0.00340420 0.30D-03 0.16D-03 2.54 3 1 1 1.13773059 -0.60688687 -206.23264315 -0.00158549 -0.00096051 0.65D-05 0.97D-06 4.47 4 1 1 1.13795085 -0.60697279 -206.23272906 -0.00008591 -0.00005404 0.16D-06 0.30D-07 6.40 5 1 1 1.13796776 -0.60697833 -206.23273461 -0.00000554 -0.00001453 0.61D-08 0.64D-09 8.33 6 1 1 1.13797114 -0.60697936 -206.23273564 -0.00000103 -0.00000133 0.27D-09 0.26D-10 10.26 7 1 1 1.13797169 -0.60697952 -206.23273579 -0.00000016 -0.00000034 0.14D-10 0.11D-11 12.17 8 1 1 1.13797180 -0.60697955 -206.23273582 -0.00000003 -0.00000004 0.81D-12 0.58D-13 14.09 Energies without level shift correction: 8 1 1 1.13797180 -0.56558801 -206.19134428 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00653856 0.00327796 Space S -0.13850946 0.04740788 Space P -0.42053999 0.08728596 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 13.3% 8.6% P 0.3% 69.8% 2.8% Initialization: 1.1% Other: 2.3% Total CPU: 14.1 seconds ===================================== gnormi= 1.00327796 gnorms= 0.04740788 gnormp= 0.08728596 gnorm= 1.13797180 ecorri= -0.00653856 ecorrs= -0.13850946 ecorrp= -0.42053999 ecorr= -0.60697955 Reference coefficients greater than 0.0500000 ============================================= 222222/2022\0 0.6800936 2222222/022\0 -0.5955073 222222/20220\ -0.1795717 222222/202\20 -0.1517277 2222222/0220\ 0.1379189 2222222/02\20 0.1132374 222222/20\220 0.1064224 222222/0222\0 -0.1001961 2222222/0\220 -0.0940518 222222/20\2/\ -0.0820175 2222220/222\0 0.0799044 222222//\2/\\ 0.0779167 2222222/0\2/\ 0.0671657 222222//\2\20 0.0661193 222222/2020\2 -0.0538614 222222/20202\ 0.0523553 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00327796 -0.00653856 0.59294538 Singles 0.04740788 -0.13850944 -0.29729203 Pairs 0.08728596 -0.42053998 -0.90263290 Total 1.13797180 -0.56558799 -0.60697955 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.62575628 Nuclear energy 88.74919918 Kinetic energy 206.13018646 One electron energy -454.62783136 Two electron energy 159.64589635 Virial quotient -1.00049750 Correlation energy -0.60697955 !RSPT2 STATE 1.2 Energy -206.232735823758 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.73312458 0.00000000 -1.07142448 Dipole moment /Debye -1.86329477 0.00000000 -2.72311103 !RSPT expec <1.2|H|1.2> -206.177380954659 Correlation energy -0.62773333 !RSPT3 STATE 1.2 Energy -206.253489605029 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 236.22 45.05 43.42 46.28 45.51 45.03 2.97 7.81 0.01 REAL TIME * 241.96 SEC DISK USED * 1.95 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: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 172 conf 236 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6302 conf 37605 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -205.49388497 1 -205.62575628 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5276 Number of singly external configurations: 2688980 Number of doubly external configurations: 1546060 Total number of contracted configurations: 4240316 Total number of uncontracted configurations: 360779541 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.74919918 Core energy: -212.50475638 Zeroth-order valence energy: -10.32210662 Zeroth-order total energy: -134.07766381 First-order energy: -71.41622116 Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.05230864 -0.01569259 -205.50957757 -0.01569259 -0.58642907 0.52D-01 0.92D-01 1.33 2 1 2 1.14780008 -0.63424707 -206.12813204 -0.61855448 -0.00164994 0.32D-03 0.22D-03 3.25 3 1 2 1.14641811 -0.63538282 -206.12926779 -0.00113575 -0.00095264 0.57D-05 0.15D-05 5.18 4 1 2 1.14670313 -0.63548638 -206.12937136 -0.00010356 -0.00002208 0.12D-06 0.34D-07 7.11 5 1 2 1.14670646 -0.63548772 -206.12937270 -0.00000134 -0.00001317 0.38D-08 0.72D-09 9.04 6 1 2 1.14670937 -0.63548861 -206.12937358 -0.00000089 -0.00000062 0.14D-09 0.25D-10 10.97 7 1 2 1.14670960 -0.63548867 -206.12937365 -0.00000007 -0.00000028 0.62D-11 0.91D-12 12.89 Energies without level shift correction: 7 1 2 1.14670960 -0.59147579 -206.08536077 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00743417 0.00357870 Space S -0.15006391 0.05344103 Space P -0.43397771 0.08968987 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.7% S 12.6% 8.1% P 0.4% 65.2% 2.6% Initialization: 1.2% Other: 2.2% Total CPU: 12.9 seconds ===================================== gnormi= 1.00357870 gnorms= 0.05344103 gnormp= 0.08968987 gnorm= 1.14670960 ecorri= -0.00743417 ecorrs= -0.15006391 ecorrp= -0.43397771 ecorr= -0.63548867 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\0 0.6717619 222222/2022\0 0.5704665 2222222/0220\ 0.2111361 2222222/02\20 0.1928862 222222/20220\ 0.1562968 222222/20\220 -0.1513646 2222222/0\220 -0.1511994 222222/202\20 0.0907690 22222222/2\00 -0.0877821 22222220/22\0 -0.0849458 222222//\22\0 -0.0592371 2222222/0022\ -0.0563877 2222222/0/\2\ -0.0506353 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00357870 -0.00743416 0.61951391 Singles 0.05344103 -0.15006389 -0.32246090 Pairs 0.08968987 -0.43397770 -0.93254168 Total 1.14670960 -0.59147575 -0.63548867 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -205.49388497 Nuclear energy 88.74919918 Kinetic energy 206.20355823 One electron energy -454.57255471 Two electron energy 159.69398188 Virial quotient -0.99964024 Correlation energy -0.63548867 !RSPT2 STATE 2.2 Energy -206.129373646985 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment -0.59893942 0.00000000 0.61051062 Dipole moment /Debye -1.52225244 0.00000000 1.55166159 !RSPT expec <2.2|H|2.2> -206.065527493012 Correlation energy -0.65550799 !RSPT3 STATE 2.2 Energy -206.149392962810 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 280.06 43.84 45.05 43.42 46.28 45.51 45.03 2.97 7.81 0.01 REAL TIME * 286.46 SEC DISK USED * 1.95 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -206.149392962810 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -206.14939296 -206.25348961 -206.39829059 -206.15323890 -206.25541323 -206.39847619 -205.49388497 ********************************************************************************************************************************** Molpro calculation terminated