Working directory : /state/partition2/1192401/molpro.goEuQhgV7Z/ Global scratch directory : /state/partition2/1192401/molpro.goEuQhgV7Z/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192401/molpro.goEuQhgV7Z/ 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= 0.00 sec ***,formamide, CASPT3(10,8)/aug-cc-pVTZ 1A',1A" calculation (including valence pi an memory,2000,m file,2,formamide_sa2cas8_avtz_1as.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,12,3 closed,7,0 wf,24,1,0 wf,24,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,2,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,2,0} 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(10,8)/aug-cc-pVTZ 1A',1A" calculation (including val 64 bit serial version DATE: 09-Dec-21 TIME: 10:02:18 ********************************************************************************************************************************** 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_sa2cas8_avtz_1as.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(1:2) = -1.39738243 -0.71102417 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.18650431 -0.21423596 _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(1:2) = -169.09057018 -168.87188388 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.98122703 _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(1:2) = 3.26198903 3.26198903 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 0.79151247 0.79151247 _DMX_NUC(1:2) = 0.10418350 0.10418350 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00060054 -0.00060054 _SYM_CATION = 2.00000000 _TRDMX = -0.00000000 _TRDMY = -0.07699554 _TRDMZ = -0.00000000 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 * 0.18 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: 1.21 SEC, REAL TIME: 1.84 SEC SORT2 READ 116760039. AND WROTE 118402551. INTEGRALS IN 2188 RECORDS. CPU TIME: 1.14 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 * 7.88 7.74 0.01 REAL TIME * 9.64 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: 8 ( 5 3 ) Number of external orbitals: 192 ( 126 66 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 606 (1586 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 570 (1550 determinants, 3136 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: 1745 ( 35 closed/active, 882 closed/virtual, 0 active/active, 828 active/virtual ) Total number of variables: 4881 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 27 54 0 -168.98122703 -168.98122703 -0.00000000 0.00004716 0.00000000 0.00000002 0.11E-07 1.89 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.44E-08) Final energy: -168.98122703 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99823 2.1 2.00000 0.00000 3 1 s 0.99935 3.1 2.00000 0.00000 1 1 s 1.00035 4.1 2.00000 0.00000 2 2 s 0.86808 2 1 px 0.27509 5.1 2.00000 0.00000 2 2 s -0.28387 3 2 s 0.71755 5 1 s 0.40923 6 1 s 0.46727 6.1 2.00000 0.00000 1 2 s 0.50363 1 1 pz 0.34837 3 1 pz 0.32884 4 1 s 0.61536 4 3 s -0.32810 5 1 s -0.37209 7.1 2.00000 0.00000 1 2 s 0.25270 3 1 px 0.47670 3 1 pz -0.41088 4 1 s 0.36678 5 1 s 0.53291 6 1 s -0.59189 8.1 1.00000 0.00000 1 2 s 0.37832 1 1 pz -0.51840 3 2 s 0.31288 3 1 px 0.41626 3 1 pz 0.40414 9.1 1.00000 0.00000 1 2 s -0.37558 1 1 px -0.59094 2 1 px 0.73983 10.1 1.00000 0.00000 2 1 pz 0.89858 4 1 s -0.26440 11.1 1.00000 0.00000 1 2 s -1.03109 1 1 px -0.43952 1 1 pz 0.67840 2 2 s 0.46732 2 4 s 0.29909 2 5 s 0.35065 2 1 px -0.97172 2 1 pz -0.27925 3 2 s 0.47238 3 1 px 0.45359 3 1 pz 0.40103 4 2 s -0.28673 4 3 s -0.41032 12.1 1.00000 0.00000 1 2 s -0.25396 1 1 px -1.17913 1 1 pz -0.51059 2 2 s 0.43435 2 4 s 0.37469 2 5 s 0.35647 2 1 px -0.72444 2 1 pz 0.75467 2 3 pz -0.31604 3 2 s -0.46612 3 1 px -0.39223 3 1 pz -0.39685 1.2 1.00000 0.00000 1 1 py 0.29059 3 1 py 0.81510 2.2 1.00000 0.00000 1 1 py -0.40256 2 1 py -0.81736 3.2 1.00000 0.00000 1 1 py 0.88194 2 1 py -0.56668 3 1 py -0.36033 CI Coefficients of symmetry 1 ============================= 22200 220 0.96407262 22200 202 -0.12222134 22200 2ab -0.10116204 22200 2ba 0.10116204 Energy: -169.09057018 CI Coefficients of symmetry 2 ============================= 22b00 22a 0.68790928 22a00 22b -0.68790928 22b00 2a2 -0.11689627 22a00 2b2 0.11689627 Energy: -168.87188388 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -169.090570181080 Nuclear energy 71.28859313 Kinetic energy 169.00231260 One electron energy -371.86228020 Two electron energy 131.48311689 Virial ratio 2.00052223 !MCSCF STATE 1.1 Dipole moment -1.39738243 0.00000000 -0.18650431 Dipole moment /Debye -3.55179185 0.00000000 -0.47404667 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -168.871883882505 Nuclear energy 71.28859313 Kinetic energy 169.29066533 One electron energy -371.49252649 Two electron energy 131.33204947 Virial ratio 1.99752626 !MCSCF STATE 1.2 Dipole moment -0.71102417 0.00000000 -0.21423595 Dipole moment /Debye -1.80724316 0.00000000 -0.54453348 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> -1.397382425938 au = -3.551791852832 Debye !MCSCF expec <1.2|DMX|1.2> -0.711024165238 au = -1.807243164351 Debye !MCSCF expec <1.1|DMZ|1.1> -0.186504308084 au = -0.474046667308 Debye !MCSCF expec <1.2|DMZ|1.2> -0.214235954727 au = -0.544533482359 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> -0.076995536449 au = -0.195703133220 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.57733 2 1 s 0.99823 2.1 2.00000 -15.57064 3 1 s 0.99935 3.1 2.00000 -11.27746 1 1 s 1.00035 4.1 2.00000 -1.16386 2 2 s 0.86808 2 1 px 0.27509 5.1 2.00000 -1.10237 2 2 s -0.28387 3 2 s 0.71755 5 1 s 0.40923 6 1 s 0.46727 6.1 2.00000 -0.79370 1 2 s 0.50363 1 1 pz 0.34837 3 1 pz 0.32884 4 1 s 0.61536 4 3 s -0.32810 5 1 s -0.37209 7.1 2.00000 -0.67346 1 2 s 0.25270 3 1 px 0.47670 3 1 pz -0.41088 4 1 s 0.36678 5 1 s 0.53291 6 1 s -0.59189 8.1 1.98193 -0.92051 1 2 s -0.51842 1 1 px -0.39024 1 1 pz 0.31542 2 1 px 0.68814 9.1 1.98413 -0.78747 1 1 px -0.48262 1 1 pz -0.40615 2 1 px 0.29921 3 2 s 0.30542 3 1 px 0.40377 3 1 pz 0.38067 10.1 1.49410 -0.35473 2 1 pz 0.88273 4 1 s -0.27606 11.1 0.02147 0.75271 1 2 s -0.74631 1 1 pz 0.84758 2 1 px -0.44750 2 1 pz -0.63777 2 3 pz 0.30034 3 2 s 0.64465 3 1 px 0.58948 3 1 pz 0.54734 4 3 s -0.32861 12.1 0.01904 1.02327 1 2 s -0.75747 1 1 px -1.23517 2 2 s 0.61470 2 4 s 0.47605 2 5 s 0.48748 2 1 px -1.12496 2 1 pz 0.49908 1.2 1.96358 -0.58463 1 1 py -0.47264 2 1 py -0.66977 3 1 py -0.34388 2.2 1.97956 -0.43324 2 1 py -0.50693 3 1 py 0.74618 3.2 0.55619 0.10734 1 1 py 0.89385 2 1 py -0.53439 3 1 py -0.37357 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 ============================= 22200 220 0.95495165 22200 a2b -0.11569650 22200 b2a 0.11569650 22200 022 -0.08791656 22200 2ab -0.08306092 22200 2ba 0.08306092 22200 202 -0.06599468 Energy: -169.09057018 CI Coefficients of symmetry 2 ============================= 22b00 22a 0.69081675 22a00 22b -0.69081675 22b00 a22 -0.08148972 22a00 b22 0.08148972 Energy: -168.87188388 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 546.48 500 700 610 900 950 970 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 * 10.93 3.05 7.74 0.01 REAL TIME * 12.94 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: 6 Maximum number of spin couplings: 42 Reference space: 406 conf 606 CSFs N elec internal: 5460 conf 10836 CSFs N-1 el internal: 9192 conf 32256 CSFs N-2 el internal: 9231 conf 55794 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 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 8 ( 5 3 ) Number of external orbitals: 192 ( 126 66 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.94 sec, npass= 1 Memory used: 2.05 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -169.09057018 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.95D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 32256 Number of internal configurations: 5504 Number of singly external configurations: 3104496 Number of doubly external configurations: 1360656 Total number of contracted configurations: 4470656 Total number of uncontracted configurations: 541186232 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875803 Zeroth-order valence energy: -13.61988888 Zeroth-order total energy: -109.50005377 First-order energy: -59.59051641 Diagonal Coupling coefficients finished. Storage: 2209286 words, CPU-Time: 0.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 328279 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 1.03340553 -0.01002166 -169.10059184 -0.01002166 -0.48536379 0.33D-01 0.77D-01 2.07 2 1 1 1.11067131 -0.51942141 -169.60999159 -0.50939975 0.00022831 0.40D-03 0.25D-03 4.88 3 1 1 1.11150587 -0.52200288 -169.61257306 -0.00258147 -0.00180209 0.16D-04 0.34D-05 7.68 4 1 1 1.11172705 -0.52213596 -169.61270614 -0.00013308 0.00001585 0.63D-06 0.22D-06 10.49 5 1 1 1.11177284 -0.52215257 -169.61272275 -0.00001661 -0.00005362 0.41D-07 0.83D-08 13.30 6 1 1 1.11177932 -0.52215463 -169.61272481 -0.00000206 -0.00000001 0.25D-08 0.62D-09 16.10 7 1 1 1.11178156 -0.52215534 -169.61272552 -0.00000070 -0.00000231 0.20D-09 0.36D-10 18.91 8 1 1 1.11178186 -0.52215541 -169.61272559 -0.00000007 -0.00000003 0.16D-10 0.29D-11 21.70 Energies without level shift correction: 8 1 1 1.11178186 -0.48862085 -169.57919103 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00371288 0.00140358 Space S -0.11673784 0.03358483 Space P -0.36817013 0.07679346 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 10.3% 8.6% P 0.2% 68.9% 1.6% Initialization: 7.5% Other: 1.9% Total CPU: 21.7 seconds ===================================== gnormi= 1.00140358 gnorms= 0.03358483 gnormp= 0.07679346 gnorm= 1.11178186 ecorri= -0.00371288 ecorrs= -0.11673784 ecorrp= -0.36817013 ecorr= -0.52215541 Reference coefficients greater than 0.0500000 ============================================= 222222200220 0.9549517 222222200/2\ -0.1636195 2222222002/\ -0.1174659 222222200022 -0.0879166 222222200202 -0.0659946 222222/\02/\ 0.0621997 2222/220\/2\ 0.0544306 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 0.00140358 -0.00371287 0.51421983 Singles 0.03358483 -0.11673773 -0.24949924 Pairs 0.07679346 -0.36817007 -0.78687600 Total 1.11178186 -0.48862067 -0.52215541 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -169.09057018 Nuclear energy 71.28859313 Kinetic energy 169.31733541 One electron energy -371.52154103 Two electron energy 130.62022231 Virial quotient -1.00174460 Correlation energy -0.52215541 !RSPT2 STATE 1.1 Energy -169.612725588908 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.38844868 0.00000000 -0.20720327 Dipole moment /Debye -3.52908453 0.00000000 -0.52665818 !RSPT expec <1.1|H|1.1> -169.575721193238 Correlation energy -0.53938212 !RSPT3 STATE 1.1 Energy -169.629952296684 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 546.48 500 700 610 900 950 970 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 * 68.06 57.12 3.05 7.74 0.01 REAL TIME * 71.17 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: 2 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 378 conf 570 CSFs N elec internal: 5460 conf 10836 CSFs N-1 el internal: 9192 conf 32256 CSFs N-2 el internal: 8816 conf 55037 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 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 8 ( 5 3 ) Number of external orbitals: 192 ( 126 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.87188388 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 32256 Number of internal configurations: 5332 Number of singly external configurations: 3088656 Number of doubly external configurations: 1360656 Total number of contracted configurations: 4454644 Total number of uncontracted configurations: 534108352 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875803 Zeroth-order valence energy: -13.19013327 Zeroth-order total energy: -109.07029816 First-order energy: -59.80158572 Diagonal Coupling coefficients finished. Storage: 2193666 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 327694 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 1.03908582 -0.01172575 -168.88360963 -0.01172575 -0.49783812 0.39D-01 0.81D-01 0.63 2 1 1 1.12150222 -0.53733640 -169.40922028 -0.52561065 -0.00019736 0.55D-03 0.25D-03 3.33 3 1 1 1.12277702 -0.54031160 -169.41219548 -0.00297520 -0.00197653 0.23D-04 0.42D-05 6.05 4 1 1 1.12306607 -0.54047769 -169.41236157 -0.00016609 0.00000730 0.10D-05 0.29D-06 8.75 5 1 1 1.12313704 -0.54050258 -169.41238647 -0.00002489 -0.00006299 0.67D-07 0.12D-07 11.44 6 1 1 1.12314660 -0.54050560 -169.41238948 -0.00000302 -0.00000014 0.48D-08 0.97D-09 14.15 7 1 1 1.12315029 -0.54050675 -169.41239063 -0.00000115 -0.00000287 0.40D-09 0.55D-10 16.85 8 1 1 1.12315079 -0.54050687 -169.41239075 -0.00000012 -0.00000003 0.37D-10 0.53D-11 19.54 9 1 1 1.12315103 -0.54050693 -169.41239081 -0.00000006 -0.00000016 0.35D-11 0.36D-12 22.22 Energies without level shift correction: 9 1 1 1.12315103 -0.50356162 -169.37544551 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00471152 0.00210938 Space S -0.12484853 0.04041410 Space P -0.37400158 0.08062755 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 11.2% 9.5% P 0.2% 73.5% 1.8% Initialization: 0.9% Other: 2.0% Total CPU: 22.2 seconds ===================================== gnormi= 1.00210938 gnorms= 0.04041410 gnormp= 0.08062755 gnorm= 1.12315103 ecorri= -0.00471152 ecorrs= -0.12484853 ecorrp= -0.37400158 ecorr= -0.54050693 Reference coefficients greater than 0.0500000 ============================================= 222222/0022\ 0.9769624 222222/00\22 -0.1152439 222222/002\2 -0.0538893 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00210938 -0.00471151 0.53039253 Singles 0.04041410 -0.12484851 -0.26801681 Pairs 0.08062755 -0.37400158 -0.80288265 Total 1.12315103 -0.50356160 -0.54050693 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.87188388 Nuclear energy 71.28859313 Kinetic energy 169.63731467 One electron energy -371.13757054 Two electron energy 130.43658660 Virial quotient -0.99867409 Correlation energy -0.54050693 !RSPT2 STATE 1.2 Energy -169.412390813940 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.70293209 0.00000000 -0.20668548 Dipole moment /Debye -1.78667517 0.00000000 -0.52534209 !RSPT expec <1.2|H|1.2> -169.361277010321 Correlation energy -0.54966240 !RSPT3 STATE 1.2 Energy -169.421546284759 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 546.48 500 700 610 900 950 970 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 * 125.55 57.49 57.12 3.05 7.74 0.01 REAL TIME * 129.74 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) 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: 406 conf 606 CSFs N elec internal: 5460 conf 10836 CSFs N-1 el internal: 9192 conf 32256 CSFs N-2 el internal: 9231 conf 55794 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 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 8 ( 5 3 ) Number of external orbitals: 192 ( 126 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -169.09057018 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.95D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 32256 Number of internal configurations: 5504 Number of singly external configurations: 3104496 Number of doubly external configurations: 1360656 Total number of contracted configurations: 4470656 Total number of uncontracted configurations: 541186232 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875803 Zeroth-order valence energy: -9.18522021 Zeroth-order total energy: -105.06538511 First-order energy: -64.02518508 Diagonal Coupling coefficients finished. Storage: 2209286 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 328279 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 1.03198823 -0.00959647 -169.10016665 -0.00959647 -0.48331160 0.32D-01 0.77D-01 0.67 2 1 1 1.10914837 -0.51710101 -169.60767119 -0.50750454 0.00005431 0.35D-03 0.24D-03 3.55 3 1 1 1.10994385 -0.51960188 -169.61017206 -0.00250087 -0.00174088 0.14D-04 0.33D-05 6.44 4 1 1 1.11016662 -0.51973220 -169.61030238 -0.00013031 0.00000590 0.51D-06 0.21D-06 9.26 5 1 1 1.11020990 -0.51974785 -169.61031803 -0.00001565 -0.00005046 0.31D-07 0.77D-08 12.11 6 1 1 1.11021655 -0.51975006 -169.61032024 -0.00000221 -0.00000063 0.17D-08 0.56D-09 15.08 7 1 1 1.11021865 -0.51975062 -169.61032080 -0.00000055 -0.00000211 0.12D-09 0.33D-10 18.03 8 1 1 1.11021897 -0.51975069 -169.61032087 -0.00000007 -0.00000007 0.88D-11 0.26D-11 20.99 Energies without level shift correction: 8 1 1 1.11021897 -0.48668499 -169.57725518 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00365022 0.00134781 Space S -0.11546153 0.03242619 Space P -0.36757324 0.07644496 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 11.0% 9.3% P 0.2% 73.7% 1.7% Initialization: 1.0% Other: 2.0% Total CPU: 21.0 seconds ===================================== gnormi= 1.00134781 gnorms= 0.03242619 gnormp= 0.07644496 gnorm= 1.11021897 ecorri= -0.00365022 ecorrs= -0.11546153 ecorrp= -0.36757324 ecorr= -0.51975069 Reference coefficients greater than 0.0500000 ============================================= 222222200220 0.9549517 222222200/2\ -0.1636195 2222222002/\ -0.1174659 222222200022 -0.0879166 222222200202 -0.0659946 222222/\02/\ 0.0621997 2222/220\/2\ 0.0544306 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 0.00134781 -0.00365021 0.51195408 Singles 0.03242619 -0.11546143 -0.24661202 Pairs 0.07644496 -0.36757319 -0.78509275 Total 1.11021897 -0.48668483 -0.51975069 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -169.09057018 Nuclear energy 71.28859313 Kinetic energy 169.32132502 One electron energy -371.52472145 Two electron energy 130.62580746 Virial quotient -1.00170679 Correlation energy -0.51975069 !RSPT2 STATE 1.1 Energy -169.610320866619 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.38888358 0.00000000 -0.20218052 Dipole moment /Debye -3.53018993 0.00000000 -0.51389162 !RSPT expec <1.1|H|1.1> -169.576011231182 Correlation energy -0.53894588 !RSPT3 STATE 1.1 Energy -169.629516061466 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 546.48 500 700 610 900 950 970 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 * 182.35 56.79 57.49 57.12 3.05 7.74 0.01 REAL TIME * 187.60 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) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 378 conf 570 CSFs N elec internal: 5460 conf 10836 CSFs N-1 el internal: 9192 conf 32256 CSFs N-2 el internal: 8816 conf 55037 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 ( 3 0 ) Number of closed-shell orbitals: 4 ( 4 0 ) Number of active orbitals: 8 ( 5 3 ) Number of external orbitals: 192 ( 126 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.87188388 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 32256 Number of internal configurations: 5332 Number of singly external configurations: 3088656 Number of doubly external configurations: 1360656 Total number of contracted configurations: 4454644 Total number of uncontracted configurations: 534108352 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 71.28859313 Core energy: -167.16875803 Zeroth-order valence energy: -8.96402856 Zeroth-order total energy: -104.84419346 First-order energy: -64.02769043 Diagonal Coupling coefficients finished. Storage: 2193666 words, CPU-Time: 0.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 327694 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 1.03398275 -0.01019483 -168.88207871 -0.01019483 -0.49038852 0.34D-01 0.79D-01 0.63 2 1 1 1.11449222 -0.52762459 -169.39950847 -0.51742976 -0.00020840 0.41D-03 0.22D-03 3.33 3 1 1 1.11545246 -0.53025940 -169.40214328 -0.00263481 -0.00177952 0.16D-04 0.36D-05 6.02 4 1 1 1.11570392 -0.53040150 -169.40228538 -0.00014210 0.00000359 0.58D-06 0.21D-06 8.72 5 1 1 1.11575552 -0.53041973 -169.40230362 -0.00001824 -0.00005237 0.33D-07 0.81D-08 11.41 6 1 1 1.11576294 -0.53042218 -169.40230607 -0.00000245 -0.00000035 0.18D-08 0.56D-09 14.10 7 1 1 1.11576531 -0.53042281 -169.40230669 -0.00000062 -0.00000216 0.13D-09 0.30D-10 16.81 8 1 1 1.11576565 -0.53042288 -169.40230676 -0.00000007 -0.00000004 0.87D-11 0.23D-11 19.51 Energies without level shift correction: 8 1 1 1.11576565 -0.49569318 -169.36757707 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440527 0.00177206 Space S -0.11987169 0.03499271 Space P -0.37141622 0.07900088 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 11.2% 9.3% P 0.3% 73.2% 1.9% Initialization: 1.1% Other: 2.0% Total CPU: 19.5 seconds ===================================== gnormi= 1.00177206 gnorms= 0.03499271 gnormp= 0.07900088 gnorm= 1.11576565 ecorri= -0.00440527 ecorrs= -0.11987169 ecorrp= -0.37141622 ecorr= -0.53042288 Reference coefficients greater than 0.0500000 ============================================= 222222/0022\ 0.9769624 222222/00\22 -0.1152439 222222/002\2 -0.0538893 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00177206 -0.00440525 0.52099488 Singles 0.03499271 -0.11987159 -0.25654038 Pairs 0.07900088 -0.37141618 -0.79487738 Total 1.11576565 -0.49569302 -0.53042288 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.87188388 Nuclear energy 71.28859313 Kinetic energy 169.63916565 One electron energy -371.16544196 Two electron energy 130.47454207 Virial quotient -0.99860375 Correlation energy -0.53042288 !RSPT2 STATE 1.2 Energy -169.402306760963 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.70717287 0.00000000 -0.20560402 Dipole moment /Debye -1.79745414 0.00000000 -0.52259328 !RSPT expec <1.2|H|1.2> -169.362900477304 Correlation energy -0.54785947 !RSPT3 STATE 1.2 Energy -169.419743351092 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 546.48 500 700 610 900 950 970 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 * 237.27 54.92 56.79 57.49 57.12 3.05 7.74 0.01 REAL TIME * 243.50 SEC DISK USED * 1.91 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.419743351092 RS3 RS3 RS3 RS3 MULTI -169.41974335 -169.62951606 -169.42154628 -169.62995230 -168.87188388 ********************************************************************************************************************************** Molpro calculation terminated