Working directory : /state/partition2/1192411/molpro.FYo7IfwECZ/ Global scratch directory : /state/partition2/1192411/molpro.FYo7IfwECZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192411/molpro.FYo7IfwECZ/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,formamide, CASPT3(10,10)/aug-cc-pVTZ 1A'-4A' calculation (including valence pi, memory,2000,m file,2,formamide_sa4cas10_avtz_ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00183118 0.00000000 0.79313299 O 2.26817156 0.00000000 0.43918824 N -1.76886033 0.00000000 -1.06219243 H -0.84133459 0.00000000 2.68872485 H -1.21254414 0.00000000 -2.87596907 H -3.61627502 0.00000000 -0.65031317} BASIS=AVTZ INT {MULTI occ,14,3 closed,7,0 wf,24,1,0 state,4 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 state,1,2 wf,24,1,0} {RS3,shift=0.3 state,1,3 wf,24,1,0} {RS3,shift=0.3 state,1,4 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 state,1,2 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 state,1,3 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 state,1,4 wf,24,1,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * formamide, CASPT3(10,10)/aug-cc-pVTZ 1A'-4A' calculation (including va 64 bit serial version DATE: 09-Dec-21 TIME: 10:27:47 ********************************************************************************************************************************** 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 formamide_sa4cas10_avtz_ap.wfu assigned. Implementation=df Size= 22.12 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 24.00000000 _PROGRAM = MULTI _DMX(1:4) = -1.47316539 1.61135602 0.20127189 -1.88130360 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -0.17453114 0.37125538 -0.44521228 -0.67219025 _DMX_SCF = -1.08543930 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.17347725 _HOMO = 2.20000000 _EHOMO = -0.30767324 _LUMO = 3.20000000 _ELUMO = 0.33773475 _ENERGY(1:4) = -169.08270143 -168.85614224 -168.83491127 -168.75925430 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.88325231 _ENUC = 71.28859313 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 12-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 13:00:02 _DMX_CC(1:4) = 3.17917156 3.17917156 3.17917156 3.17917156 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 0.88491058 0.88491058 0.88491058 0.88491058 _DMX_NUC(1:4) = 0.10418350 0.10418350 0.10418350 0.10418350 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -0.00060054 -0.00060054 -0.00060054 -0.00060054 _SYM_CATION = 2.00000000 _TRDMX(1:3) = 0.33658727 0.26383858 -1.15359767 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = 0.08369226 -0.57327879 -0.54945401 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 SEC DISK USED * 33.60 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry N S aug-cc-pVTZ selected for orbital group 3 Library entry N P aug-cc-pVTZ selected for orbital group 3 Library entry N D aug-cc-pVTZ selected for orbital group 3 Library entry N 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 0.001831180 0.000000000 0.793132990 2 O 8.00 2.268171560 0.000000000 0.439188240 3 N 7.00 -1.768860330 0.000000000 -1.062192430 4 H 1.00 -0.841334590 0.000000000 2.688724850 5 H 1.00 -1.212544140 0.000000000 -2.875969070 6 H 1.00 -3.616275020 0.000000000 -0.650313170 Bond lengths in Bohr (Angstrom) 1-2 2.293812461 1-3 2.564679480 1-4 2.074655879 3-5 1.897175111 3-6 1.892771925 ( 1.213833280) ( 1.357169934) ( 1.097860612) ( 1.003941834) ( 1.001611768) Bond angles 1-3-5 119.28541432 1-3-6 121.09443364 2-1-3 124.78647635 2-1-4 122.85610321 3-1-4 112.35742044 5-3-6 119.62015204 NUCLEAR CHARGE: 24 NUMBER OF PRIMITIVE AOS: 282 NUMBER OF SYMMETRY AOS: 249 NUMBER OF CONTRACTIONS: 207 ( 138A' + 69A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 15 ( 12A' + 3A" ) NUCLEAR REPULSION ENERGY 71.28859313 Eigenvalues of metric 1 0.557E-04 0.812E-04 0.139E-03 0.185E-03 0.256E-03 0.426E-03 0.527E-03 0.767E-03 2 0.234E-02 0.406E-02 0.622E-02 0.668E-02 0.101E-01 0.113E-01 0.156E-01 0.174E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 573.571 MB (compressed) written to integral file ( 52.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118402551. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15999437 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 136550978. AND WROTE 116760039. INTEGRALS IN 338 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.85 SEC SORT2 READ 116760039. AND WROTE 118402551. INTEGRALS IN 2188 RECORDS. CPU TIME: 1.17 SEC, REAL TIME: 1.53 SEC FILE SIZES: FILE 1: 604.8 MBYTE, FILE 4: 1417.7 MBYTE, TOTAL: 2022.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 515.30 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.91 7.78 0.01 REAL TIME * 9.68 SEC DISK USED * 1.91 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: 7 ( 7 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 4 Number of CSFs: 9800 (31752 determinants, 63504 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 0.25000 Number of orbital rotations: 1983 ( 49 closed/active, 868 closed/virtual, 0 active/active, 1066 active/virtual ) Total number of variables: 128991 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 24 34 0 -168.88325231 -168.88325231 -0.00000000 0.00007760 0.00000001 0.00000003 0.77E-07 4.16 CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.27E-07) Final energy: -168.88325231 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99825 2.1 2.00000 0.00000 3 1 s 0.99935 3.1 2.00000 0.00000 1 1 s 1.00039 4.1 2.00000 0.00000 2 2 s 0.82917 3 2 s 0.30871 5.1 2.00000 0.00000 2 2 s -0.40281 3 2 s 0.71940 5 1 s 0.36807 6 1 s 0.42875 6.1 2.00000 0.00000 1 2 s 0.53756 1 1 pz 0.33306 3 1 pz 0.35738 4 1 s 0.58688 4 3 s -0.32276 5 1 s -0.38297 7.1 2.00000 0.00000 1 2 s 0.26038 3 1 px 0.50360 3 1 pz -0.42678 4 1 s 0.33998 5 1 s 0.52431 6 1 s -0.59465 8.1 1.00000 0.00000 1 2 s 0.41666 1 1 pz -0.55151 2 1 px -0.31284 3 1 px 0.37847 3 1 pz 0.36882 4 1 s -0.27691 9.1 1.00000 0.00000 1 2 s -0.25890 1 1 px -0.62673 2 1 px 0.69521 10.1 1.00000 0.00000 2 1 pz 0.89213 4 1 s -0.28626 11.1 1.00000 0.00000 1 4 s 0.37480 1 5 s 0.97507 3 5 s -0.27966 3 4 pz -0.28394 4 4 s -0.32865 5 4 s -0.67777 6 4 s -0.61349 12.1 1.00000 0.00000 1 4 s 0.55044 1 5 s 0.36962 1 3 pz 0.25450 1 4 pz 0.32842 3 5 s 0.26707 4 3 s -0.66480 4 4 s -1.67494 5 4 s 1.33341 13.1 1.00000 0.00000 1 2 s -0.66739 1 5 s -0.26958 1 1 pz 0.83359 2 1 px -0.47542 2 1 pz -0.62025 2 3 pz 0.29415 3 2 s 0.55873 3 1 px 0.56109 3 1 pz 0.51868 4 3 s -0.28288 14.1 1.00000 0.00000 1 2 s -0.73713 1 1 px -1.19205 2 2 s 0.56866 2 4 s 0.48880 2 5 s 0.48435 2 1 px -1.14818 2 1 pz 0.51257 4 3 s -0.26144 1.2 1.00000 0.00000 1 1 py -0.49882 2 1 py -0.58576 3 1 py -0.43712 2.2 1.00000 0.00000 2 1 py -0.62373 3 1 py 0.68879 3.2 1.00000 0.00000 1 1 py 0.87471 2 1 py -0.51294 3 1 py -0.43803 CI Coefficients of symmetry 1 ============================= 2220000 220 0.94831984 -0.03624647 -0.00490127 0.17037861 22b0a00 220 -0.00288491 -0.09096221 -0.67639939 -0.03090963 22a0b00 220 0.00288491 0.09096221 0.67639939 0.03090963 22ab000 220 0.04727739 0.66132161 -0.07674317 -0.11859618 22ba000 220 -0.04727739 -0.66132161 0.07674317 0.11859618 2220000 2ab -0.13328955 0.11429148 -0.04174302 0.61701253 2220000 2ba 0.13328955 -0.11429148 0.04174302 -0.61701253 2220000 202 -0.06909531 -0.01958775 0.01384278 -0.22952766 2220000 ba2 -0.02808350 0.02632258 -0.00945731 0.13483449 2220000 ab2 0.02808350 -0.02632258 0.00945731 -0.13483449 22b00a0 220 -0.02557869 -0.00809725 0.00451244 -0.12023236 22a00b0 220 0.02557869 0.00809725 -0.00451244 0.12023236 22ba000 2ab -0.01183655 -0.08251788 0.02815754 -0.01835062 22ab000 2ba -0.01183655 -0.08251788 0.02815754 -0.01835062 2220000 022 -0.08025355 0.01400155 -0.00366185 0.07346003 2220000 b2a 0.07955133 -0.02431956 -0.00311807 -0.02455660 2220000 a2b -0.07955133 0.02431956 0.00311807 0.02455660 22ba000 2ba 0.00928050 0.06152106 -0.02217022 0.02467108 22ab000 2ab 0.00928050 0.06152106 -0.02217022 0.02467108 22a0b00 2ba 0.00289849 0.00588198 -0.06038840 -0.00347695 22b0a00 2ab 0.00289849 0.00588198 -0.06038840 -0.00347695 22ab000 202 -0.00495237 -0.05641219 0.01071910 0.01245041 22ba000 202 0.00495237 0.05641219 -0.01071910 -0.01245041 22a0b00 202 0.00066250 -0.00412359 -0.05508934 -0.00419066 22b0a00 202 -0.00066250 0.00412359 0.05508934 0.00419066 2020002 220 -0.05098454 0.00182165 0.00044236 -0.00694134 2200ab0 220 0.00105052 -0.00694247 -0.05086729 -0.00156285 2200ba0 220 -0.00105052 0.00694247 0.05086729 0.00156285 Energy: -169.08270143 -168.85614224 -168.83491127 -168.75925430 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -169.082701432541 Nuclear energy 71.28859313 Kinetic energy 169.63107627 One electron energy -372.83858534 Two electron energy 132.46729078 Virial ratio 1.99676725 !MCSCF STATE 1.1 Dipole moment -1.47316541 0.00000000 -0.17453115 Dipole moment /Debye -3.74441300 0.00000000 -0.44361393 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -168.856142244317 Nuclear energy 71.28859313 Kinetic energy 168.20525531 One electron energy -367.26632904 Two electron energy 127.12159367 Virial ratio 2.00386960 !MCSCF STATE 2.1 Dipole moment 1.61135603 0.00000000 0.37125544 Dipole moment /Debye 4.09565851 0.00000000 0.94363721 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -168.834911271453 Nuclear energy 71.28859313 Kinetic energy 168.10289230 One electron energy -366.76765565 Two electron energy 126.64415125 Virial ratio 2.00435459 !MCSCF STATE 3.1 Dipole moment 0.20127197 0.00000000 -0.44521229 Dipole moment /Debye 0.51158231 0.00000000 -1.13161678 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -168.759254295370 Nuclear energy 71.28859313 Kinetic energy 170.03850506 One electron energy -372.41650144 Two electron energy 132.36865401 Virial ratio 1.99247670 !MCSCF STATE 4.1 Dipole moment -1.88130362 0.00000000 -0.67219025 Dipole moment /Debye -4.78179685 0.00000000 -1.70853720 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> -1.473165414463 au = -3.744412996644 Debye !MCSCF expec <2.1|DMX|2.1> 1.611356032207 au = 4.095658511923 Debye !MCSCF expec <3.1|DMX|3.1> 0.201271966019 au = 0.511582309782 Debye !MCSCF expec <4.1|DMX|4.1> -1.881303624380 au = -4.781796852275 Debye !MCSCF expec <1.1|DMZ|1.1> -0.174531148951 au = -0.443613932309 Debye !MCSCF expec <2.1|DMZ|2.1> 0.371255442275 au = 0.943637211056 Debye !MCSCF expec <3.1|DMZ|3.1> -0.445212294515 au = -1.131616779406 Debye !MCSCF expec <4.1|DMZ|4.1> -0.672190252880 au = -1.708537204572 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|2.1> 0.336587274917 au = 0.855519518942 Debye !MCSCF trans <1.1|DMX|3.1> 0.263838579420 au = 0.670610778733 Debye !MCSCF trans <1.1|DMX|4.1> -1.153597668605 au = -2.932152805661 Debye !MCSCF trans <1.1|DMZ|2.1> 0.083692250204 au = 0.212724481789 Debye !MCSCF trans <1.1|DMZ|3.1> -0.573278803927 au = -1.457129378039 Debye !MCSCF trans <1.1|DMZ|4.1> -0.549453998179 au = -1.396572762053 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.65807 2 1 s 0.99825 2.1 2.00000 -15.66881 3 1 s 0.99935 3.1 2.00000 -11.36786 1 1 s 1.00039 4.1 2.00000 -1.26363 2 2 s 0.82917 3 2 s 0.30871 5.1 2.00000 -1.20440 2 2 s -0.40281 3 2 s 0.71940 5 1 s 0.36807 6 1 s 0.42875 6.1 2.00000 -0.87364 1 2 s 0.53756 1 1 pz 0.33306 3 1 pz 0.35738 4 1 s 0.58688 4 3 s -0.32276 5 1 s -0.38297 7.1 2.00000 -0.75284 1 2 s 0.26038 3 1 px 0.50360 3 1 pz -0.42678 4 1 s 0.33998 5 1 s 0.52431 6 1 s -0.59465 8.1 1.98011 -0.95924 1 2 s 0.47646 1 1 px 0.43104 1 1 pz -0.32826 2 1 px -0.71459 9.1 1.97948 -0.84281 1 1 px -0.45352 1 1 pz -0.44202 2 1 px 0.27394 2 1 pz -0.26352 3 2 s 0.25755 3 1 px 0.42905 3 1 pz 0.39148 10.1 1.48137 -0.41714 2 1 pz 0.88172 4 1 s -0.29671 11.1 0.25292 0.01305 1 4 s 0.37651 1 5 s 0.97720 3 5 s -0.27971 3 4 pz -0.28425 4 4 s -0.33095 5 4 s -0.67712 6 4 s -0.61436 12.1 0.25000 0.03324 1 4 s 0.55031 1 5 s 0.36867 1 3 pz 0.25463 1 4 pz 0.32842 3 5 s 0.26708 4 3 s -0.66466 4 4 s -1.67454 5 4 s 1.33396 13.1 0.03531 0.63650 1 2 s -0.61063 1 5 s -0.25441 1 1 px 0.28990 1 1 pz 0.84016 2 1 px -0.38481 2 1 pz -0.65641 2 3 pz 0.30973 3 2 s 0.56625 3 1 px 0.56233 3 1 pz 0.52304 4 3 s -0.26555 14.1 0.02130 0.92577 1 2 s -0.78711 1 1 px -1.17357 2 2 s 0.57960 2 4 s 0.49266 2 5 s 0.49173 2 1 px -1.18001 2 1 pz 0.46601 4 3 s -0.27994 1.2 1.95724 -0.64367 1 1 py -0.47881 2 1 py -0.67200 3 1 py -0.34467 2.2 1.72484 -0.45583 2 1 py -0.52946 3 1 py 0.74913 3.2 0.31743 0.08481 1 1 py 0.88248 2 1 py -0.51317 3 1 py -0.42118 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220000 220 0.95010894 -0.02535538 -0.00500036 0.15049787 22b0a00 220 -0.00297929 -0.09049653 -0.67352897 -0.03048326 22a0b00 220 0.00297929 0.09049653 0.67352897 0.03048326 22ba000 220 -0.03720463 -0.65745186 0.07429138 0.12247013 22ab000 220 0.03720463 0.65745186 -0.07429138 -0.12247013 2220000 2ab -0.10426720 0.11181301 -0.04275425 0.61635263 2220000 2ba 0.10426720 -0.11181301 0.04275425 -0.61635263 2220000 202 -0.06570919 -0.02360769 0.01489059 -0.23977310 22b00a0 220 -0.02673410 -0.01246825 0.00364792 -0.12116969 22a00b0 220 0.02673410 0.01246825 -0.00364792 0.12116969 2220000 b2a 0.11020583 -0.03969224 0.00221137 -0.10600481 2220000 a2b -0.11020583 0.03969224 -0.00221137 0.10600481 2220000 022 -0.08491441 0.01854336 -0.00571998 0.10155200 22ba000 2ab -0.01282996 -0.09352336 0.03094835 -0.01131498 22ab000 2ba -0.01282996 -0.09352336 0.03094835 -0.01131498 2220000 ba2 -0.02574982 0.02038443 -0.00631077 0.08277824 2220000 ab2 0.02574982 -0.02038443 0.00631077 -0.08277824 22ba000 2ba 0.01057712 0.07435927 -0.02490803 0.01696394 22ab000 2ab 0.01057712 0.07435927 -0.02490803 0.01696394 22b0a00 2ab 0.00319527 0.00622796 -0.07098245 -0.00368551 22a0b00 2ba 0.00319527 0.00622796 -0.07098245 -0.00368551 22ba000 202 0.00442529 0.05861352 -0.01101090 -0.01288303 22ab000 202 -0.00442529 -0.05861352 0.01101090 0.01288303 22b0a00 202 -0.00075303 0.00421566 0.05683040 0.00436641 22a0b00 202 0.00075303 -0.00421566 -0.05683040 -0.00436641 22b0a00 2ba -0.00269754 -0.00566882 0.05411895 0.00334033 22a0b00 2ab -0.00269754 -0.00566882 0.05411895 0.00334033 2202000 220 -0.00593422 -0.05181388 0.00677878 0.01054147 2200ab0 220 0.00118219 -0.00693020 -0.05146436 -0.00160043 2200ba0 220 -0.00118219 0.00693020 0.05146436 0.00160043 Energy: -169.08270143 -168.85614224 -168.83491127 -168.75925430 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 14.67 6.75 7.78 0.01 REAL TIME * 17.02 SEC DISK USED * 1.91 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.11 sec, npass= 1 Memory used: 2.66 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -13.03917023 Zeroth-order total energy: -108.91933650 First-order energy: -60.16336493 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.45 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04413876 -0.01324163 -169.09594306 -0.01324163 -0.50266608 0.44D-01 0.76D-01 37.68 2 1 1 1.11811210 -0.52777146 -169.61047289 -0.51452983 0.00377406 0.77D-03 0.44D-03 104.19 3 1 1 1.11402668 -0.52971891 -169.61242034 -0.00194744 -0.00219668 0.29D-04 0.76D-05 170.52 4 1 1 1.11449168 -0.52994261 -169.61264404 -0.00022370 0.00015643 0.13D-05 0.35D-06 236.55 5 1 1 1.11448679 -0.52994465 -169.61264608 -0.00000204 -0.00006771 0.87D-07 0.14D-07 302.41 6 1 1 1.11449453 -0.52994723 -169.61264866 -0.00000258 0.00000671 0.66D-08 0.90D-09 368.11 7 1 1 1.11449532 -0.52994741 -169.61264884 -0.00000018 -0.00000307 0.60D-09 0.55D-10 433.81 8 1 1 1.11449550 -0.52994745 -169.61264888 -0.00000004 0.00000038 0.59D-10 0.45D-11 499.56 Energies without level shift correction: 8 1 1 1.11449550 -0.49559880 -169.57830023 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00632443 0.00252459 Space S -0.13318709 0.04088472 Space P -0.35608728 0.07108619 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 17.8% 21.2% P 0.1% 52.8% 0.1% Initialization: 1.9% Other: 1.9% Total CPU: 499.6 seconds ===================================== gnormi= 1.00252459 gnorms= 0.04088472 gnormp= 0.07108619 gnorm= 1.11449550 ecorri= -0.00632443 ecorrs= -0.13318709 ecorrp= -0.35608728 ecorr= -0.52994745 Reference coefficients greater than 0.0500000 ============================================= 22222220000220 0.9501090 22222220000/2\ -0.1558543 222222200002/\ -0.1474558 22222220000022 -0.0849149 22222220000202 -0.0657089 222222/00\02/\ 0.0652164 2222/22000\/2\ -0.0585797 222222/\000220 0.0526152 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 0.00252459 -0.00632442 0.51642170 Singles 0.04088472 -0.13318694 -0.28483572 Pairs 0.07108619 -0.35608721 -0.76153343 Total 1.11449550 -0.49559858 -0.52994745 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -169.08270143 Nuclear energy 71.28859313 Kinetic energy 169.44364225 One electron energy -371.75470596 Two electron energy 130.85346395 Virial quotient -1.00099742 Correlation energy -0.52994745 !RSPT2 STATE 1.1 Energy -169.612648879528 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.43173948 0.00000000 -0.21100788 Dipole moment /Debye -3.63911878 0.00000000 -0.53632853 !RSPT expec <1.1|H|1.1> -169.572930603282 Correlation energy -0.54635817 !RSPT3 STATE 1.1 Energy -169.629059603149 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 2053.77 2039.10 6.75 7.78 0.01 REAL TIME * 2074.74 SEC DISK USED * 3.49 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: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -168.85614224 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.69D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.33D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -15.94345600 Zeroth-order total energy: -111.82362227 First-order energy: -57.03251997 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.58 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04605835 -0.01381750 -168.86995975 -0.01381750 -0.46254653 0.46D-01 0.64D-01 97.33 2 1 2 1.11457738 -0.50920007 -169.36534232 -0.49538257 -0.00108177 0.55D-03 0.16D-03 164.12 3 1 2 1.11748017 -0.51233994 -169.36848218 -0.00313987 -0.00166376 0.19D-04 0.26D-05 231.05 4 1 2 1.11774172 -0.51248128 -169.36862353 -0.00014135 -0.00005261 0.14D-05 0.15D-06 297.68 5 1 2 1.11780092 -0.51250207 -169.36864432 -0.00002079 -0.00004928 0.95D-07 0.88D-08 364.01 6 1 2 1.11781048 -0.51250521 -169.36864745 -0.00000313 -0.00000321 0.14D-07 0.74D-09 430.42 7 1 2 1.11781404 -0.51250623 -169.36864847 -0.00000102 -0.00000231 0.14D-08 0.78D-10 496.98 8 1 2 1.11781479 -0.51250643 -169.36864868 -0.00000021 -0.00000024 0.24D-09 0.86D-11 563.48 9 1 2 1.11781509 -0.51250652 -169.36864876 -0.00000009 -0.00000015 0.28D-10 0.11D-11 630.05 Energies without level shift correction: 9 1 2 1.11781509 -0.47716199 -169.33330424 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00898783 0.00413141 Space S -0.14402851 0.04773099 Space P -0.32414565 0.06595269 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.0% S 16.1% 19.4% P 0.1% 48.3% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 630.1 seconds ===================================== gnormi= 1.00413141 gnorms= 0.04773099 gnormp= 0.06595269 gnorm= 1.11781509 ecorri= -0.00898783 ecorrs= -0.14402851 ecorrp= -0.32414565 ecorr= -0.51250652 Reference coefficients greater than 0.0500000 ============================================= 222222/\000220 0.9297759 222222/\0002/\ 0.1678822 222222200002/\ 0.1581292 222222/0\00220 0.1279910 222222/\000202 -0.0828916 2222220/0\0220 -0.0700646 22222/2\0002/\ -0.0698683 222222/\000022 -0.0613875 22222220000/2\ 0.0561333 22222//\0\0220 -0.0559735 22222202000220 -0.0518138 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 0.00413141 -0.00898782 0.49319931 Singles 0.04773099 -0.14402847 -0.30939406 Pairs 0.06595269 -0.32414564 -0.69631177 Total 1.11781509 -0.47716194 -0.51250652 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.85614224 Nuclear energy 71.28859313 Kinetic energy 169.01394046 One electron energy -367.61901156 Two electron energy 126.96176967 Virial quotient -1.00209869 Correlation energy -0.51250652 !RSPT2 STATE 2.1 Energy -169.368648764249 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 1.57572698 0.00000000 0.36039955 Dipole moment /Debye 4.00509850 0.00000000 0.91604428 !RSPT expec <2.1|H|2.1> -169.323698869964 Correlation energy -0.52264186 !RSPT3 STATE 2.1 Energy -169.378784109230 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 4231.99 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 4272.46 SEC DISK USED * 3.49 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: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -168.83491127 2 -168.85614224 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -16.27047661 Zeroth-order total energy: -112.15064288 First-order energy: -56.68426839 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04526299 -0.01357890 -168.84849017 -0.01357890 -0.45830057 0.45D-01 0.63D-01 118.51 2 1 3 1.11259461 -0.50536560 -169.34027687 -0.49178671 -0.00111966 0.50D-03 0.16D-03 185.68 3 1 3 1.11576125 -0.50855831 -169.34346959 -0.00319271 -0.00162875 0.17D-04 0.25D-05 252.61 4 1 3 1.11602463 -0.50869754 -169.34360882 -0.00013923 -0.00005581 0.88D-06 0.13D-06 319.46 5 1 3 1.11607869 -0.50871646 -169.34362774 -0.00001892 -0.00004732 0.57D-07 0.71D-08 386.55 6 1 3 1.11608683 -0.50871912 -169.34363040 -0.00000266 -0.00000317 0.58D-08 0.53D-09 453.32 7 1 3 1.11608960 -0.50871990 -169.34363117 -0.00000078 -0.00000211 0.53D-09 0.44D-10 519.96 8 1 3 1.11609009 -0.50872003 -169.34363130 -0.00000013 -0.00000020 0.74D-10 0.41D-11 586.75 Energies without level shift correction: 8 1 3 1.11609009 -0.47389300 -169.30880427 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00929626 0.00427251 Space S -0.14341002 0.04694222 Space P -0.32118672 0.06487536 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.6% S 15.2% 18.3% P 0.1% 45.7% 0.1% Initialization: 1.4% Other: 1.6% Total CPU: 586.8 seconds ===================================== gnormi= 1.00427251 gnorms= 0.04694222 gnormp= 0.06487536 gnorm= 1.11609009 ecorri= -0.00929626 ecorrs= -0.14341002 ecorrp= -0.32118672 ecorr= -0.50872003 Reference coefficients greater than 0.0500000 ============================================= 222222/0\00220 0.9525144 222222/0\002/\ 0.1251018 222222/\000220 -0.1050662 222222/0\00202 -0.0803702 22222200/\0220 -0.0727817 22222/20\002/\ -0.0692561 222222/0\00022 -0.0624142 222222200002/\ -0.0604514 222222/\0002/\ -0.0558563 22222//0\\0220 -0.0518764 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 0.00427251 -0.00929624 0.48876094 Singles 0.04694222 -0.14340988 -0.30789868 Pairs 0.06487536 -0.32118669 -0.68958229 Total 1.11609009 -0.47389281 -0.50872003 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.83491127 Nuclear energy 71.28859313 Kinetic energy 168.96621624 One electron energy -367.20987322 Two electron energy 126.57764879 Virial quotient -1.00223367 Correlation energy -0.50872003 !RSPT2 STATE 3.1 Energy -169.343631300982 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.18018571 0.00000000 -0.44828642 Dipole moment /Debye 0.45798640 0.00000000 -1.13943042 !RSPT expec <3.1|H|3.1> -169.300884652928 Correlation energy -0.52006830 !RSPT3 STATE 3.1 Energy -169.354979566877 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 6407.19 2175.20 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 6468.64 SEC DISK USED * 3.50 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -168.75925430 2 -168.85614224 3 -168.83491127 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.31D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.54D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -12.43028681 Zeroth-order total energy: -108.31045308 First-order energy: -60.44880122 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.23 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 4 1.09517416 -0.02855225 -168.78780654 -0.02855225 -0.54502648 0.95D-01 0.79D-01 163.61 2 1 4 1.16729766 -0.58392793 -169.34318222 -0.55537568 0.00642021 0.27D-02 0.10D-02 232.87 3 1 4 1.17110653 -0.59080886 -169.35006316 -0.00688094 -0.00482312 0.49D-03 0.37D-04 302.10 4 1 4 1.17102907 -0.59111232 -169.35036662 -0.00030346 0.00061151 0.42D-04 0.60D-05 371.35 5 1 4 1.17195299 -0.59142282 -169.35067712 -0.00031050 -0.00033359 0.12D-04 0.55D-06 440.50 6 1 4 1.17188840 -0.59140809 -169.35066239 0.00001473 0.00006115 0.16D-05 0.13D-06 509.46 7 1 4 1.17203076 -0.59145156 -169.35070585 -0.00004346 -0.00003736 0.46D-06 0.19D-07 578.56 8 1 4 1.17202008 -0.59144851 -169.35070281 0.00000304 0.00000801 0.83D-07 0.51D-08 648.06 9 1 4 1.17204352 -0.59145556 -169.35070986 -0.00000705 -0.00000541 0.24D-07 0.98D-09 716.74 10 1 4 1.17204178 -0.59145504 -169.35070933 0.00000052 0.00000128 0.53D-08 0.27D-09 785.41 11 1 4 1.17204584 -0.59145626 -169.35071055 -0.00000122 -0.00000091 0.14D-08 0.61D-10 854.45 12 1 4 1.17204555 -0.59145617 -169.35071046 0.00000009 0.00000024 0.36D-09 0.16D-10 923.30 Energies without level shift correction: 12 1 4 1.17204555 -0.53984250 -169.29909680 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00859563 0.00456045 Space S -0.17225345 0.09343143 Space P -0.35899342 0.07405367 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.0% S 15.1% 18.5% P 0.1% 47.8% 0.1% Initialization: 0.9% Other: 1.6% Total CPU: 923.3 seconds ===================================== gnormi= 1.00456045 gnorms= 0.09343143 gnormp= 0.07405367 gnorm= 1.17204555 ecorri= -0.00859563 ecorrs= -0.17225345 ecorrp= -0.35899342 ecorr= -0.59145617 Reference coefficients greater than 0.0500000 ============================================= 222222200002/\ 0.8716543 22222220000202 -0.2397728 222222/\000220 -0.1731988 222222/00\0220 0.1713600 22222220000220 0.1504979 22222220000/2\ 0.1499137 22222220000/\2 -0.1170664 22222220000022 0.1015519 222222/00\02/\ 0.0795001 2222/22000\220 -0.0613187 22222/200\0220 0.0593703 222222/00\0/2\ -0.0542730 222222/00\0/\2 -0.0523171 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 222222200002\0 6.2 0.1176593 222222200002\0 5.2 0.0698539 222222200002\0 11.2 -0.0589816 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00456045 -0.00859563 0.57262108 Singles 0.09343143 -0.17225331 -0.37744462 Pairs 0.07405367 -0.35899339 -0.78663263 Total 1.17204555 -0.53984233 -0.59145617 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75925430 Nuclear energy 71.28859313 Kinetic energy 169.73745916 One electron energy -371.07635620 Two electron energy 130.43705261 Virial quotient -0.99772149 Correlation energy -0.59145617 !RSPT2 STATE 4.1 Energy -169.350710462969 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment -1.76190510 0.00000000 -0.63341214 Dipole moment /Debye -4.47831607 0.00000000 -1.60997307 !RSPT expec <4.1|H|4.1> -169.257431097525 Correlation energy -0.58388588 !RSPT3 STATE 4.1 Energy -169.343140171257 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 9042.87 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 9145.81 SEC DISK USED * 3.50 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -8.60960016 Zeroth-order total energy: -104.48976643 First-order energy: -64.59293500 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 6.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04057273 -0.01217182 -169.09487325 -0.01217182 -0.49902810 0.41D-01 0.76D-01 38.18 2 1 1 1.11512992 -0.52406485 -169.60676628 -0.51189303 0.00329888 0.59D-03 0.41D-03 113.80 3 1 1 1.11107768 -0.52581944 -169.60852087 -0.00175459 -0.00203539 0.20D-04 0.61D-05 192.58 4 1 1 1.11153292 -0.52602920 -169.60873063 -0.00020976 0.00012356 0.74D-06 0.28D-06 261.75 5 1 1 1.11153018 -0.52603119 -169.60873262 -0.00000199 -0.00005834 0.42D-07 0.95D-08 331.71 6 1 1 1.11153753 -0.52603360 -169.60873503 -0.00000241 0.00000452 0.24D-08 0.62D-09 410.18 7 1 1 1.11153833 -0.52603378 -169.60873521 -0.00000018 -0.00000240 0.18D-09 0.32D-10 482.43 8 1 1 1.11153853 -0.52603382 -169.60873525 -0.00000004 0.00000021 0.13D-10 0.24D-11 554.63 Energies without level shift correction: 8 1 1 1.11153853 -0.49257226 -169.57527369 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00618683 0.00238510 Space S -0.13070956 0.03827069 Space P -0.35567588 0.07088274 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.1% S 16.8% 20.3% P 0.1% 55.3% 0.1% Initialization: 1.5% Other: 1.8% Total CPU: 554.6 seconds ===================================== gnormi= 1.00238510 gnorms= 0.03827069 gnormp= 0.07088274 gnorm= 1.11153853 ecorri= -0.00618683 ecorrs= -0.13070956 ecorrp= -0.35567588 ecorr= -0.52603382 Reference coefficients greater than 0.0500000 ============================================= 22222220000220 0.9501090 22222220000/2\ -0.1558543 222222200002/\ -0.1474558 22222220000022 -0.0849149 22222220000202 -0.0657089 222222/00\02/\ 0.0652164 2222/22000\/2\ -0.0585797 222222/\000220 0.0526152 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 0.00238510 -0.00618682 0.51281944 Singles 0.03827069 -0.13070946 -0.27917781 Pairs 0.07088274 -0.35567583 -0.75967545 Total 1.11153853 -0.49257210 -0.52603382 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -169.08270143 Nuclear energy 71.28859313 Kinetic energy 169.51522118 One electron energy -371.87796532 Two electron energy 130.98063693 Virial quotient -1.00055166 Correlation energy -0.52603382 !RSPT2 STATE 1.1 Energy -169.608735253039 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.43915472 0.00000000 -0.20233768 Dipole moment /Debye -3.65796644 0.00000000 -0.51429108 !RSPT expec <1.1|H|1.1> -169.573512951195 Correlation energy -0.54555590 !RSPT3 STATE 1.1 Energy -169.628257335843 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 11304.60 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 11436.95 SEC DISK USED * 3.50 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: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -168.85614224 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.69D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.33D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -11.77174333 Zeroth-order total energy: -107.65190960 First-order energy: -61.20423265 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.43 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04080114 -0.01224034 -168.86838259 -0.01224034 -0.45567690 0.41D-01 0.63D-01 103.32 2 1 2 1.10771005 -0.49987786 -169.35602010 -0.48763752 -0.00111348 0.40D-03 0.15D-03 173.34 3 1 2 1.11032620 -0.50273024 -169.35887249 -0.00285239 -0.00150164 0.12D-04 0.22D-05 243.22 4 1 2 1.11055634 -0.50285101 -169.35899325 -0.00012076 -0.00004999 0.47D-06 0.11D-06 313.63 5 1 2 1.11059777 -0.50286552 -169.35900777 -0.00001452 -0.00004021 0.25D-07 0.49D-08 384.10 6 1 2 1.11060405 -0.50286756 -169.35900981 -0.00000204 -0.00000266 0.16D-08 0.32D-09 454.19 7 1 2 1.11060586 -0.50286806 -169.35901030 -0.00000049 -0.00000160 0.11D-09 0.21D-10 523.81 8 1 2 1.11060618 -0.50286814 -169.35901038 -0.00000008 -0.00000016 0.92D-11 0.17D-11 593.41 Energies without level shift correction: 8 1 2 1.11060618 -0.46968628 -169.32582852 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00846655 0.00355305 Space S -0.13896534 0.04233311 Space P -0.32225440 0.06472002 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.6% S 15.5% 18.4% P 0.1% 48.0% 0.1% Initialization: 1.5% Other: 1.7% Total CPU: 593.4 seconds ===================================== gnormi= 1.00355305 gnorms= 0.04233311 gnormp= 0.06472002 gnorm= 1.11060618 ecorri= -0.00846655 ecorrs= -0.13896534 ecorrp= -0.32225440 ecorr= -0.50286814 Reference coefficients greater than 0.0500000 ============================================= 222222/\000220 0.9297759 222222/\0002/\ 0.1678822 222222200002/\ 0.1581292 222222/0\00220 0.1279910 222222/\000202 -0.0828916 2222220/0\0220 -0.0700646 22222/2\0002/\ -0.0698683 222222/\000022 -0.0613875 22222220000/2\ 0.0561333 22222//\0\0220 -0.0559735 22222202000220 -0.0518138 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 0.00355305 -0.00846653 0.48473865 Singles 0.04233311 -0.13896525 -0.29756551 Pairs 0.06472002 -0.32225437 -0.69004127 Total 1.11060618 -0.46968615 -0.50286814 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.85614224 Nuclear energy 71.28859313 Kinetic energy 168.95148254 One electron energy -367.53983587 Two electron energy 126.89223236 Virial quotient -1.00241210 Correlation energy -0.50286814 !RSPT2 STATE 2.1 Energy -169.359010379593 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 1.56964240 0.00000000 0.36097236 Dipole moment /Debye 3.98963304 0.00000000 0.91750024 !RSPT expec <2.1|H|2.1> -169.325827236488 Correlation energy -0.52163507 !RSPT3 STATE 2.1 Energy -169.377777314549 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 13522.02 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 13675.30 SEC DISK USED * 3.50 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: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -168.83491127 2 -168.85614224 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -12.08165840 Zeroth-order total energy: -107.96182467 First-order energy: -60.87308660 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.47 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 1.04049581 -0.01214874 -168.84706001 -0.01214874 -0.45201004 0.40D-01 0.62D-01 126.74 2 1 3 1.10636168 -0.49683368 -169.33174496 -0.48468494 -0.00114763 0.39D-03 0.15D-03 197.49 3 1 3 1.10930002 -0.49978203 -169.33469330 -0.00294835 -0.00148587 0.12D-04 0.22D-05 267.46 4 1 3 1.10953888 -0.49990502 -169.33481629 -0.00012299 -0.00005203 0.45D-06 0.11D-06 337.14 5 1 3 1.10958087 -0.49991967 -169.33483094 -0.00001465 -0.00003980 0.24D-07 0.48D-08 406.55 6 1 3 1.10958714 -0.49992171 -169.33483298 -0.00000203 -0.00000269 0.14D-08 0.31D-09 476.48 7 1 3 1.10958892 -0.49992219 -169.33483346 -0.00000048 -0.00000158 0.98D-10 0.19D-10 545.83 8 1 3 1.10958923 -0.49992226 -169.33483354 -0.00000008 -0.00000015 0.74D-11 0.15D-11 615.06 Energies without level shift correction: 8 1 3 1.10958923 -0.46704550 -169.30195677 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00879483 0.00370013 Space S -0.13868662 0.04204936 Space P -0.31956404 0.06383973 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.9% S 14.9% 17.9% P 0.1% 45.9% 0.1% Initialization: 1.4% Other: 1.7% Total CPU: 615.1 seconds ===================================== gnormi= 1.00370013 gnorms= 0.04204936 gnormp= 0.06383973 gnorm= 1.10958923 ecorri= -0.00879483 ecorrs= -0.13868662 ecorrp= -0.31956404 ecorr= -0.49992226 Reference coefficients greater than 0.0500000 ============================================= 222222/0\00220 0.9525144 222222/0\002/\ 0.1251018 222222/\000220 -0.1050662 222222/0\00202 -0.0803702 22222200/\0220 -0.0727817 22222/20\002/\ -0.0692561 222222/0\00022 -0.0624142 222222200002/\ -0.0604514 222222/\0002/\ -0.0558563 22222//0\\0220 -0.0518764 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 0.00370013 -0.00879482 0.48109428 Singles 0.04204936 -0.13868654 -0.29689831 Pairs 0.06383973 -0.31956401 -0.68411823 Total 1.10958923 -0.46704537 -0.49992226 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.83491127 Nuclear energy 71.28859313 Kinetic energy 168.89659300 One electron energy -367.11343483 Two electron energy 126.49000817 Virial quotient -1.00259473 Correlation energy -0.49992226 !RSPT2 STATE 3.1 Energy -169.334833535308 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.18238704 0.00000000 -0.43807788 Dipole moment /Debye 0.46358160 0.00000000 -1.11348291 !RSPT expec <3.1|H|3.1> -169.302750144807 Correlation energy -0.51910899 !RSPT3 STATE 3.1 Energy -169.354020258646 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 15754.53 2232.51 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 0.01 REAL TIME * 15931.28 SEC DISK USED * 3.50 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 4606 conf 9800 CSFs N elec internal: 110003 conf 393624 CSFs N-1 el internal: 127662 conf 786456 CSFs N-2 el internal: 86225 conf 854618 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 10 ( 7 3 ) Number of external orbitals: 190 ( 124 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -168.75925430 2 -168.85614224 3 -168.83491127 1 -169.08270143 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.31D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 786456 Number of internal configurations: 197988 Number of singly external configurations: 74752296 Number of doubly external configurations: 1824054 Total number of contracted configurations: 76774338 Total number of uncontracted configurations: 8206902978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.54D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875940 Zeroth-order valence energy: -8.25984585 Zeroth-order total energy: -104.14001212 First-order energy: -64.61924218 Diagonal Coupling coefficients finished. Storage:60894654 words, CPU-Time: 7.52 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4993311 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 4 1.06048204 -0.01814461 -168.77739891 -0.01814461 -0.52481479 0.60D-01 0.76D-01 170.29 2 1 4 1.13381883 -0.55611224 -169.31536654 -0.53796763 0.00503464 0.12D-02 0.60D-03 240.62 3 1 4 1.13182481 -0.55969716 -169.31895146 -0.00358492 -0.00313484 0.65D-04 0.16D-04 309.88 4 1 4 1.13224589 -0.55996856 -169.31922285 -0.00027140 0.00030882 0.38D-05 0.90D-06 379.63 5 1 4 1.13229467 -0.55999091 -169.31924521 -0.00002236 -0.00012562 0.31D-06 0.48D-07 449.94 6 1 4 1.13230018 -0.55999305 -169.31924734 -0.00000213 0.00001752 0.27D-07 0.35D-08 520.81 7 1 4 1.13230475 -0.55999448 -169.31924877 -0.00000143 -0.00000719 0.29D-08 0.27D-09 591.30 8 1 4 1.13230472 -0.55999445 -169.31924875 0.00000002 0.00000122 0.34D-09 0.24D-10 661.30 Energies without level shift correction: 8 1 4 1.13230472 -0.52030304 -169.27955733 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00777903 0.00351806 Space S -0.15643926 0.05658375 Space P -0.35608475 0.07220291 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.3% S 13.9% 16.7% P 0.1% 43.0% 0.1% Initialization: 1.3% Other: 1.6% Total CPU: 661.3 seconds ===================================== gnormi= 1.00351806 gnorms= 0.05658375 gnormp= 0.07220291 gnorm= 1.13230472 ecorri= -0.00777903 ecorrs= -0.15643926 ecorrp= -0.35608475 ecorr= -0.55999445 Reference coefficients greater than 0.0500000 ============================================= 222222200002/\ 0.8716543 22222220000202 -0.2397728 222222/\000220 -0.1731988 222222/00\0220 0.1713600 22222220000220 0.1504979 22222220000/2\ 0.1499137 22222220000/\2 -0.1170664 22222220000022 0.1015519 222222/00\02/\ 0.0795001 2222/22000\220 -0.0613187 22222/200\0220 0.0593703 222222/00\0/2\ -0.0542730 222222/00\0/\2 -0.0523171 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00351806 -0.00777901 0.54324893 Singles 0.05658375 -0.15643883 -0.33674606 Pairs 0.07220291 -0.35608461 -0.76649732 Total 1.13230472 -0.52030245 -0.55999445 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75925430 Nuclear energy 71.28859313 Kinetic energy 169.89964079 One electron energy -371.40625582 Two electron energy 130.79841394 Virial quotient -0.99658391 Correlation energy -0.55999445 !RSPT2 STATE 4.1 Energy -169.319248747818 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment -1.80283420 0.00000000 -0.65251160 Dipole moment /Debye -4.58234747 0.00000000 -1.65851905 !RSPT expec <4.1|H|4.1> -169.268618261799 Correlation energy -0.57675513 !RSPT3 STATE 4.1 Energy -169.336009428018 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 555.17 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.12 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 18034.16 2279.63 2232.51 2217.42 2261.73 2635.68 2175.20 2178.22 2039.10 6.75 7.78 REAL TIME * 18233.17 SEC DISK USED * 3.50 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.336009428018 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -169.33600943 -169.35402026 -169.37777731 -169.62825734 -169.34314017 -169.35497957 -169.37878411 -169.62905960 ********************************************************************************************************************************** Molpro calculation terminated