Working directory : /state/partition1/1192941/molpro.o7lBryETRZ/ Global scratch directory : /state/partition1/1192941/molpro.o7lBryETRZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192941/molpro.o7lBryETRZ/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and 1B2 singlet states memory,2000,m file,2,strepto_sa2cas7_avtz_1b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 0.80488833 N 0.00000000 2.19423463 -0.33580561 N 0.00000000 -2.19423463 -0.33580561 H 0.00000000 0.00000000 2.84436959 H 0.00000000 2.36978315 -2.23371976 H 0.00000000 -2.36978315 -2.23371976 H 0.00000000 3.79412648 0.69399206 H 0.00000000 -3.79412648 0.69399206} BASIS=AVTZ INT {MULTI occ,7,2,5,1 closed,5,0,3,0 wf,24,1,0 wf,24,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,3,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,3,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and 1B2 sing 64 bit serial version DATE: 13-Dec-21 TIME: 22:26:59 ********************************************************************************************************************************** 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 strepto_sa2cas7_avtz_1b2.wfu assigned. Implementation=df Size= 21.99 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 24.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.09535391 -0.33765386 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.01104240 _HOMO = 1.40000000 _EHOMO = -0.61517360 _LUMO = 2.20000000 _ELUMO = 0.00376243 _ENERGY(1:2) = -149.59589746 -149.30868479 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -149.45229113 _ENUC = 79.87835783 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 19-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 22:46:46 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.09593841 -0.09593841 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.10703437 -0.10703437 _SYM_CATION = 4.00000000 _TRDMX = -0.00000000 _TRDMY = 1.49179472 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.20 SEC DISK USED * 33.47 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 0.804888330 2 N 7.00 0.000000000 2.194234630 -0.335805610 3 N 7.00 0.000000000 -2.194234630 -0.335805610 4 H 1.00 0.000000000 0.000000000 2.844369590 5 H 1.00 0.000000000 2.369783150 -2.233719760 6 H 1.00 0.000000000 -2.369783150 -2.233719760 7 H 1.00 0.000000000 3.794126480 0.693992060 8 H 1.00 0.000000000 -3.794126480 0.693992060 Bond lengths in Bohr (Angstrom) 1-2 2.473024116 1-3 2.473024116 1-4 2.039481260 2-5 1.906015583 2-7 1.902665807 ( 1.308668004) ( 1.308668004) ( 1.079247005) ( 1.008620010) ( 1.006847385) 3-6 1.906015583 3-8 1.902665807 ( 1.008620010) ( 1.006847385) Bond angles 1-2-5 122.75266470 1-2-7 119.76385177 1-3-6 122.75266470 1-3-8 119.76385177 2-1-3 125.06380160 2-1-4 117.46809920 3-1-4 117.46809920 5-2-7 117.48348353 6-3-8 117.48348353 NUCLEAR CHARGE: 25 NUMBER OF PRIMITIVE AOS: 336 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 253 ( 92A1 + 46B1 + 78B2 + 37A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 17 ( 8A1 + 2B1 + 6B2 + 1A2 ) NUCLEAR REPULSION ENERGY 79.87835783 Eigenvalues of metric 1 0.328E-04 0.490E-04 0.665E-04 0.114E-03 0.332E-03 0.372E-03 0.730E-03 0.105E-02 2 0.170E-02 0.505E-02 0.565E-02 0.800E-02 0.105E-01 0.128E-01 0.154E-01 0.206E-01 3 0.674E-04 0.887E-04 0.123E-03 0.384E-03 0.452E-03 0.591E-03 0.117E-02 0.146E-02 4 0.295E-02 0.472E-02 0.942E-02 0.147E-01 0.189E-01 0.240E-01 0.445E-01 0.488E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 860.619 MB (compressed) written to integral file ( 65.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 132580286. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998409 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 163675640. AND WROTE 131027627. INTEGRALS IN 381 RECORDS. CPU TIME: 2.52 SEC, REAL TIME: 3.35 SEC SORT2 READ 131027627. AND WROTE 132580286. INTEGRALS IN 3283 RECORDS. CPU TIME: 1.66 SEC, REAL TIME: 2.14 SEC FILE SIZES: FILE 1: 892.1 MBYTE, FILE 4: 1598.1 MBYTE, TOTAL: 2490.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 727.36 500 700 610 900 950 970 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 21.99 500 610 700 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 * 11.20 11.08 0.01 REAL TIME * 13.51 SEC DISK USED * 2.34 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: 8 ( 5 0 3 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 136 (313 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 118 (304 determinants, 1225 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1100 ( 16 closed/active, 644 closed/virtual, 0 active/active, 440 active/virtual ) Total number of variables: 1717 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 5 4 0 -149.45229113 -149.45229113 -0.00000000 0.00000000 0.00000000 0.00000000 0.42E-09 1.76 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11) Final energy: -149.45229113 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99936 2.1 2.00000 0.00000 1 1 s 1.00044 3.1 2.00000 0.00000 2 2 s 0.75673 2 1 py 0.27378 5 1 s 0.46888 7 1 s 0.45149 4.1 2.00000 0.00000 1 2 s 0.39726 1 1 pz 0.41000 2 1 pz 0.45913 4 1 s 0.52376 4 3 s -0.34365 5 1 s -0.41976 7 1 s 0.28899 5.1 2.00000 0.00000 1 2 s -0.38275 1 1 pz -0.33033 2 1 pz 0.46765 2 1 py 0.25941 4 1 s -0.57498 4 3 s 0.30867 5 1 s -0.41541 7 1 s 0.52685 6.1 1.00000 0.00000 1 2 s 0.57281 1 1 pz -0.45483 2 2 s 0.31604 2 1 pz 0.28544 2 1 py -0.54285 7.1 1.00000 0.00000 1 2 s 1.12107 1 1 pz -0.76043 2 2 s -0.79987 2 1 pz -0.44713 2 1 py 1.04805 4 2 s 0.29574 4 3 s 0.41329 7 3 s -0.33600 1.2 1.00000 0.00000 1 1 px 0.44591 2 1 px 0.74312 2.2 1.00000 0.00000 1 1 px 0.95262 2 1 px -0.53079 1.3 2.00000 0.00000 2 1 s 0.99935 2.3 2.00000 0.00000 2 2 s 0.77729 2 1 py 0.28185 5 1 s 0.44530 7 1 s 0.48866 3.3 2.00000 0.00000 2 1 py 0.31467 2 1 pz 0.66849 5 1 s -0.62057 7 1 s 0.58163 4.3 1.00000 0.00000 1 1 py -0.65558 2 2 s -0.38113 2 1 py 0.64959 2 1 pz -0.27530 5.3 1.00000 0.00000 1 1 py 1.52908 2 2 s -0.81500 2 1 py 1.00155 2 1 pz -0.52394 5 3 s -0.36325 1.4 1.00000 0.00000 2 1 px 0.91948 CI Coefficients of symmetry 1 ============================= 20 20 20 2 0.96941296 20 ab 20 2 0.10841759 20 ba 20 2 -0.10841759 20 22 20 0 -0.08013835 20 02 20 2 -0.06433465 Energy: -149.59589746 CI Coefficients of symmetry 3 ============================= 20 2a 20 b 0.67843063 20 2b 20 a -0.67843063 20 b2 20 a -0.14664261 20 a2 20 b 0.14664261 2b 20 a0 2 -0.06209125 2a 20 b0 2 0.06209125 Energy: -149.30868479 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -149.595897462284 Nuclear energy 79.87835783 Kinetic energy 149.51679970 One electron energy -353.97620119 Two electron energy 124.50194590 Virial ratio 2.00052902 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.09535391 Dipole moment /Debye 0.00000000 0.00000000 -0.24236546 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -149.308684791467 Nuclear energy 79.87835783 Kinetic energy 149.81692811 One electron energy -353.46564772 Two electron energy 124.27860510 Virial ratio 1.99660757 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.33765386 Dipole moment /Debye 0.00000000 0.00000000 -0.85823051 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|DMZ|1.1> -0.095353906741 au = -0.242365456163 Debye !MCSCF expec <1.3|DMZ|1.3> -0.337653860959 au = -0.858230510254 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 1.491794724653 au = 3.791763980118 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.84556 2 1 s 0.99936 2.1 2.00000 -11.51239 1 1 s 1.00044 3.1 2.00000 -1.35425 2 2 s 0.75673 2 1 py 0.27378 5 1 s 0.46888 7 1 s 0.45149 4.1 2.00000 -1.03997 1 2 s 0.39726 1 1 pz 0.41000 2 1 pz 0.45913 4 1 s 0.52376 4 3 s -0.34365 5 1 s -0.41976 7 1 s 0.28899 5.1 2.00000 -0.89894 1 2 s -0.38275 1 1 pz -0.33033 2 1 pz 0.46765 2 1 py 0.25941 4 1 s -0.57498 4 3 s 0.30867 5 1 s -0.41541 7 1 s 0.52685 6.1 1.98327 -1.18289 1 2 s 0.56952 1 1 pz -0.45260 2 2 s 0.31839 2 1 pz 0.28675 2 1 py -0.54592 7.1 0.02561 0.53665 1 2 s 1.12274 1 1 pz -0.76176 2 2 s -0.79893 2 1 pz -0.44629 2 1 py 1.04645 4 2 s 0.29576 4 3 s 0.41361 7 3 s -0.33584 1.2 1.95033 -0.77077 1 1 px 0.48236 2 1 px 0.72208 2.2 0.55067 -0.12883 1 1 px 0.93470 2 1 px -0.55908 1.3 2.00000 -15.84552 2 1 s 0.99935 2.3 2.00000 -1.34204 2 2 s 0.77729 2 1 py 0.28185 5 1 s 0.44530 7 1 s 0.48866 3.3 2.00000 -0.93634 2 1 py 0.31467 2 1 pz 0.66849 5 1 s -0.62057 7 1 s 0.58163 4.3 1.97599 -1.03582 1 1 py -0.65395 2 2 s -0.38200 2 1 py 0.65065 2 1 pz -0.27585 5.3 0.01587 0.74987 1 1 py 1.52978 2 2 s -0.81459 2 1 py 1.00086 2 1 pz -0.52364 5 3 s -0.36320 1.4 1.49825 -0.58124 2 1 px 0.91948 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 ============================= 20 20 20 2 0.97609101 20 22 20 0 -0.08019154 20 02 20 2 -0.07114050 20 ba 20 2 -0.06843210 20 ab 20 2 0.06843210 Energy: -149.59589746 CI Coefficients of symmetry 3 ============================= 20 2a 20 b 0.67234757 20 2b 20 a -0.67234757 20 b2 20 a -0.17264246 20 a2 20 b 0.17264246 2b 20 a0 2 -0.06488331 2a 20 b0 2 0.06488331 Energy: -149.30868479 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 14.50 3.30 11.08 0.01 REAL TIME * 17.05 SEC DISK USED * 2.34 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: 6 Maximum number of spin couplings: 42 Reference space: 99 conf 136 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6048 conf 20184 CSFs N-2 el internal: 3627 conf 18588 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 1.53 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -149.59589746 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20184 Number of internal configurations: 2070 Number of singly external configurations: 1213878 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2264546 Total number of uncontracted configurations: 139591308 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85976305 Zeroth-order valence energy: -18.27083206 Zeroth-order total energy: -93.25223728 First-order energy: -56.34366018 Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02901908 -0.00870572 -149.60460319 -0.00870572 -0.47159322 0.29D-01 0.82D-01 1.66 2 1 1 1.11271420 -0.50790836 -150.10380582 -0.49920264 -0.00077711 0.28D-03 0.21D-03 2.23 3 1 1 1.11329208 -0.50998513 -150.10588259 -0.00207677 -0.00134901 0.10D-04 0.31D-05 2.80 4 1 1 1.11352439 -0.51010326 -150.10600072 -0.00011813 -0.00000331 0.30D-06 0.15D-06 3.38 5 1 1 1.11356525 -0.51011725 -150.10601471 -0.00001399 -0.00003486 0.14D-07 0.52D-08 3.96 6 1 1 1.11357136 -0.51011923 -150.10601669 -0.00000198 -0.00000037 0.66D-09 0.27D-09 4.54 7 1 1 1.11357294 -0.51011963 -150.10601710 -0.00000040 -0.00000121 0.37D-10 0.13D-10 5.11 8 1 1 1.11357318 -0.51011968 -150.10601714 -0.00000004 -0.00000003 0.22D-11 0.80D-12 5.68 Energies without level shift correction: 8 1 1 1.11357318 -0.47604772 -150.07194519 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00362780 0.00142254 Space S -0.09848633 0.02977673 Space P -0.37393360 0.08237391 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 12.3% 7.9% P 0.4% 45.8% 3.3% Initialization: 26.8% Other: 2.3% Total CPU: 5.7 seconds ===================================== gnormi= 1.00142254 gnorms= 0.02977673 gnormp= 0.08237391 gnorm= 1.11357318 ecorri= -0.00362780 ecorrs= -0.09848633 ecorrp= -0.37393360 ecorr= -0.51011968 Reference coefficients greater than 0.0500000 ============================================= 222202022202 0.9760910 22220/\22202 0.0967775 222202222200 -0.0801912 222200222202 -0.0711411 22220/\22/\2 0.0613461 2222/2/22\0\ -0.0547127 222/\/\22202 -0.0516875 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 0.00142254 -0.00362779 0.50234469 Singles 0.02977673 -0.09848628 -0.21107044 Pairs 0.08237391 -0.37393357 -0.80139393 Total 1.11357318 -0.47604763 -0.51011968 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.59589746 Nuclear energy 79.87835783 Kinetic energy 149.80483189 One electron energy -353.61701596 Two electron energy 123.63264099 Virial quotient -1.00201052 Correlation energy -0.51011968 !RSPT2 STATE 1.1 Energy -150.106017141045 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10610806 Dipole moment /Debye 0.00000000 0.00000000 -0.26969978 !RSPT expec <1.1|H|1.1> -150.072044524763 Correlation energy -0.53022461 !RSPT3 STATE 1.1 Energy -150.126122075587 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 30.48 15.98 3.30 11.08 0.01 REAL TIME * 33.73 SEC DISK USED * 2.34 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: 3 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 86 conf 118 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 5878 conf 20044 CSFs N-2 el internal: 3310 conf 18426 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -149.30868479 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20044 Number of internal configurations: 2004 Number of singly external configurations: 1204105 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2254707 Total number of uncontracted configurations: 138330023 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85976305 Zeroth-order valence energy: -17.78294801 Zeroth-order total energy: -92.76435323 First-order energy: -56.54433157 Diagonal Coupling coefficients finished. Storage: 1113151 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 304853 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 1.05343564 -0.01603069 -149.32471548 -0.01603069 -0.49774584 0.53D-01 0.85D-01 0.23 2 1 1 1.14001362 -0.54579409 -149.85447888 -0.52976339 -0.00101987 0.51D-03 0.24D-03 0.80 3 1 1 1.14226121 -0.54882778 -149.85751257 -0.00303369 -0.00163492 0.17D-04 0.38D-05 1.37 4 1 1 1.14255854 -0.54897934 -149.85766414 -0.00015157 -0.00001780 0.61D-06 0.20D-06 1.95 5 1 1 1.14262474 -0.54900159 -149.85768638 -0.00002224 -0.00004389 0.32D-07 0.69D-08 2.52 6 1 1 1.14263398 -0.54900441 -149.85768920 -0.00000283 -0.00000111 0.17D-08 0.46D-09 3.09 7 1 1 1.14263665 -0.54900525 -149.85769005 -0.00000084 -0.00000162 0.11D-09 0.20D-10 3.66 8 1 1 1.14263706 -0.54900534 -149.85769013 -0.00000009 -0.00000007 0.70D-11 0.16D-11 4.23 Energies without level shift correction: 8 1 1 1.14263706 -0.50621422 -149.81489901 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00505377 0.00264201 Space S -0.12560847 0.05439677 Space P -0.37555198 0.08559829 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 15.6% 10.4% P 0.5% 61.5% 4.0% Initialization: 1.9% Other: 4.3% Total CPU: 4.2 seconds ===================================== gnormi= 1.00264201 gnorms= 0.05439677 gnormp= 0.08559829 gnorm= 1.14263706 ecorri= -0.00505377 ecorrs= -0.12560847 ecorrp= -0.37555198 ecorr= -0.54900534 Reference coefficients greater than 0.0500000 ============================================= 222202/2220\ 0.9508431 22220/22220\ 0.2441533 2222/2022\02 0.0917588 2222//\22\02 0.0627595 222//2\2220\ 0.0533229 222/020222\2 -0.0530566 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22220202220\ 4.2 0.0544926 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00264201 -0.00505376 0.53804326 Singles 0.05439677 -0.12560839 -0.27245263 Pairs 0.08559829 -0.37555194 -0.81459597 Total 1.14263706 -0.50621409 -0.54900534 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.30868479 Nuclear energy 79.87835783 Kinetic energy 150.15506740 One electron energy -353.13091019 Two electron energy 123.39486223 Virial quotient -0.99801953 Correlation energy -0.54900534 !RSPT2 STATE 1.3 Energy -149.857690131981 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.29907330 Dipole moment /Debye 0.00000000 0.00000000 -0.76016850 !RSPT expec <1.3|H|1.3> -149.792069697995 Correlation energy -0.55233353 !RSPT3 STATE 1.3 Energy -149.861018325288 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 44.91 14.43 15.98 3.30 11.08 0.01 REAL TIME * 48.73 SEC DISK USED * 2.34 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: 6 Maximum number of spin couplings: 42 Reference space: 99 conf 136 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6048 conf 20184 CSFs N-2 el internal: 3627 conf 18588 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -149.59589746 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20184 Number of internal configurations: 2070 Number of singly external configurations: 1213878 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2264546 Total number of uncontracted configurations: 139591308 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85976305 Zeroth-order valence energy: -13.81253607 Zeroth-order total energy: -88.79394129 First-order energy: -60.80195617 Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02830674 -0.00849202 -149.60438948 -0.00849202 -0.47038865 0.28D-01 0.82D-01 0.24 2 1 1 1.11180688 -0.50647583 -150.10237329 -0.49798381 -0.00082154 0.26D-03 0.21D-03 0.82 3 1 1 1.11236819 -0.50851411 -150.10441158 -0.00203828 -0.00132270 0.95D-05 0.30D-05 1.39 4 1 1 1.11259762 -0.50863002 -150.10452748 -0.00011590 -0.00000549 0.27D-06 0.15D-06 1.96 5 1 1 1.11263724 -0.50864356 -150.10454103 -0.00001355 -0.00003369 0.13D-07 0.50D-08 2.54 6 1 1 1.11264329 -0.50864552 -150.10454298 -0.00000196 -0.00000048 0.58D-09 0.26D-09 3.12 7 1 1 1.11264480 -0.50864591 -150.10454337 -0.00000039 -0.00000115 0.32D-10 0.13D-10 3.69 8 1 1 1.11264503 -0.50864595 -150.10454341 -0.00000004 -0.00000004 0.19D-11 0.74D-12 4.26 Energies without level shift correction: 8 1 1 1.11264503 -0.47485244 -150.07074990 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00359320 0.00139101 Space S -0.09773430 0.02912587 Space P -0.37352494 0.08212816 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 16.0% 10.6% P 0.5% 61.0% 4.0% Initialization: 2.1% Other: 4.2% Total CPU: 4.3 seconds ===================================== gnormi= 1.00139101 gnorms= 0.02912587 gnormp= 0.08212816 gnorm= 1.11264503 ecorri= -0.00359320 ecorrs= -0.09773430 ecorrp= -0.37352494 ecorr= -0.50864595 Reference coefficients greater than 0.0500000 ============================================= 222202022202 0.9760910 22220/\22202 0.0967775 222202222200 -0.0801912 222200222202 -0.0711411 22220/\22/\2 0.0613461 2222/2/22\0\ -0.0547127 222/\/\22202 -0.0516875 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 0.00139101 -0.00359318 0.50094805 Singles 0.02912587 -0.09773426 -0.20937934 Pairs 0.08212816 -0.37352491 -0.80021466 Total 1.11264503 -0.47485235 -0.50864595 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.59589746 Nuclear energy 79.87835783 Kinetic energy 149.81073585 One electron energy -353.62782981 Two electron energy 123.64492857 Virial quotient -1.00196119 Correlation energy -0.50864595 !RSPT2 STATE 1.1 Energy -150.104543413053 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10381940 Dipole moment /Debye 0.00000000 0.00000000 -0.26388258 !RSPT expec <1.1|H|1.1> -150.072403109262 Correlation energy -0.53018166 !RSPT3 STATE 1.1 Energy -150.126079118977 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 59.49 14.58 14.43 15.98 3.30 11.08 0.01 REAL TIME * 63.88 SEC DISK USED * 2.34 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: 3 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 86 conf 118 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 5878 conf 20044 CSFs N-2 el internal: 3310 conf 18426 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -149.30868479 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20044 Number of internal configurations: 2004 Number of singly external configurations: 1204105 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2254707 Total number of uncontracted configurations: 138330023 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85976305 Zeroth-order valence energy: -13.57243520 Zeroth-order total energy: -88.55384041 First-order energy: -60.75484438 Diagonal Coupling coefficients finished. Storage: 1113151 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 304853 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 1.04084996 -0.01225499 -149.32093978 -0.01225499 -0.48611617 0.41D-01 0.82D-01 0.24 2 1 1 1.12525992 -0.52952554 -149.83821033 -0.51727056 -0.00113624 0.37D-03 0.21D-03 0.81 3 1 1 1.12708949 -0.53217804 -149.84086284 -0.00265250 -0.00144790 0.12D-04 0.33D-05 1.38 4 1 1 1.12735716 -0.53231079 -149.84099558 -0.00013274 -0.00002027 0.35D-06 0.16D-06 1.96 5 1 1 1.12740741 -0.53232772 -149.84101251 -0.00001693 -0.00003636 0.16D-07 0.54D-08 2.52 6 1 1 1.12741502 -0.53233015 -149.84101495 -0.00000244 -0.00000111 0.71D-09 0.30D-09 3.10 7 1 1 1.12741690 -0.53233064 -149.84101543 -0.00000048 -0.00000124 0.41D-10 0.14D-10 3.67 8 1 1 1.12741721 -0.53233070 -149.84101549 -0.00000006 -0.00000007 0.23D-11 0.92D-12 4.23 Energies without level shift correction: 8 1 1 1.12741721 -0.49410554 -149.80279033 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00461100 0.00211302 Space S -0.11740954 0.04200839 Space P -0.37208500 0.08329581 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 15.8% 10.6% P 0.5% 61.0% 4.0% Initialization: 2.1% Other: 4.0% Total CPU: 4.2 seconds ===================================== gnormi= 1.00211302 gnorms= 0.04200839 gnormp= 0.08329581 gnorm= 1.12741721 ecorri= -0.00461100 ecorrs= -0.11740954 ecorrp= -0.37208500 ecorr= -0.53233070 Reference coefficients greater than 0.0500000 ============================================= 222202/2220\ 0.9508431 22220/22220\ 0.2441533 2222/2022\02 0.0917588 2222//\22\02 0.0627595 222//2\2220\ 0.0533229 222/020222\2 -0.0530566 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00211302 -0.00461099 0.52239517 Singles 0.04200839 -0.11740949 -0.25298517 Pairs 0.08329581 -0.37208497 -0.80174070 Total 1.12741721 -0.49410544 -0.53233070 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.30868479 Nuclear energy 79.87835783 Kinetic energy 150.16782977 One electron energy -353.18650188 Two electron energy 123.46712856 Virial quotient -0.99782367 Correlation energy -0.53233070 !RSPT2 STATE 1.3 Energy -149.841015490027 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.31750442 Dipole moment /Debye 0.00000000 0.00000000 -0.80701575 !RSPT expec <1.3|H|1.3> -149.796308196189 Correlation energy -0.54975504 !RSPT3 STATE 1.3 Energy -149.858439827628 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 73.98 14.49 14.58 14.43 15.98 3.30 11.08 0.01 REAL TIME * 78.97 SEC DISK USED * 2.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -149.858439827628 RS3 RS3 RS3 RS3 MULTI -149.85843983 -150.12607912 -149.86101833 -150.12612208 -149.30868479 ********************************************************************************************************************************** Molpro calculation terminated