Primary working directories : /state/partition1/1198079/molpro.OLLoX2nF5Z Secondary working directories : /state/partition1/1198079/molpro.OLLoX2nF5Z Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198079/molpro.OLLoX2nF5Z/ id : irsamc Nodes nprocs compute-4-0.local 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (930), CPU time= 0.00 sec ***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) states memory,2000,m file,2,c4h2_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.29447700 C 0.00000000 0.00000000 -1.29447700 C 0.00000000 0.00000000 3.58448429 C 0.00000000 0.00000000 -3.58448429 H 0.00000000 0.00000000 5.58943003 H 0.00000000 0.00000000 -5.58943003} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,8,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,8,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0} Commands initialized (760), CPU time= 0.01 sec, 617 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2019.1 linked Feb 21 2019 14:41:13 ********************************************************************************************************************************** LABEL * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) s 64 bit serial version DATE: 06-Feb-22 TIME: 23:08:14 ********************************************************************************************************************************** SHA1: d688ac825633d238f2093ded1675ba87ccd55965 ********************************************************************************************************************************** Variable memory set to 2000000000 words, buffer space Permanent file 2 c4h2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 19.42 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 26.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.37015986 _LUMO = 5.50000000 _ELUMO = 0.03481096 _ENERGY(1:2) = -152.68344989 -152.45824444 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 77.04494370 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _DATE = 06-Aug-19 _LASTORB = MCSCF _PGROUP = D2h _TIME = 14:29:44 _DMX_CC(1:2) = 0.00000000 0.00000000 _DMY_CC(1:2) = 0.00000000 0.00000000 _DMZ_CC(1:2) = 0.00000000 0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = 0.00000000 _TRDMY = 0.00000000 _TRDMZ = 0.00000000 _LZLZ(1:2) = 0.00000001 0.00000130 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.19 SEC DISK USED * 32.40 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 1.294477000 2 C 6.00 0.000000000 0.000000000 -1.294477000 3 C 6.00 0.000000000 0.000000000 3.584484290 4 C 6.00 0.000000000 0.000000000 -3.584484290 5 H 1.00 0.000000000 0.000000000 5.589430030 6 H 1.00 0.000000000 0.000000000 -5.589430030 Bond lengths in Bohr (Angstrom) 1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740 ( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595) Bond angles 1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au ) NUMBER OF CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au ) NUCLEAR REPULSION ENERGY 77.04494370 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02 2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00 5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03 6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 406.323 MB (compressed) written to integral file ( 82.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 61293224. AND WROTE 38155833. INTEGRALS IN 110 RECORDS. CPU TIME: 1.98 SEC, REAL TIME: 2.50 SEC SORT2 READ 38155833. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.19 SEC FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 341.21 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 9.39 9.27 0.01 REAL TIME * 10.94 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) Number of closed-shell orbitals: 9 ( 5 0 0 0 4 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 468 (1252 determinants, 4900 intermediate states) State symmetry 2 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=8 Number of states: 1 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 600 ( 0 Core/Active 400 Core/Virtual 0 Active/Active 200 Active/Virtual) Total number of variables: 3068 Micro-Iterations solved by the two-step solver ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 3 32 0 -152.57084716 -152.57084716 -0.00000000 0.00000235 0.00000266 0.00000364 0.30D-04 0.42 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.29D-05 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -152.683449886281 Nuclear energy 77.04494370 Kinetic energy 152.51747052 One electron energy -357.05706442 Two electron energy 127.32867084 Virial ratio 2.00108826 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -152.458244440826 Nuclear energy 77.04494370 Kinetic energy 152.75470480 One electron energy -356.81364304 Two electron energy 127.31045490 Virial ratio 1.99805924 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) !MCSCF expec <1.1|LZLZ|1.1> 0.000000008443 !MCSCF expec <1.8|LZLZ|1.8> 0.000002039490 PSEUDO CANONICAL ORBITALS (state averaged) ========================================== Orbital Occupation Energy Coefficients 1.1 2.00000 -11.25178 1 1s 0.99390 2.1 2.00000 -11.23720 3 1s 0.99302 3.1 2.00000 -1.08242 1 1s 0.83169 1 1s -0.65802 1 1s -0.31583 3 1s 0.54594 3 1s 0.42774 3 2pz -0.25109 4.1 2.00000 -0.83784 1 1s -0.41594 1 1s -0.47279 1 2pz 0.67329 1 2pz -0.35001 3 1s 0.60461 3 1s 0.37507 5 1s 0.39272 5.1 2.00000 -0.69389 1 2pz -0.60420 3 2pz 0.69853 5 1s 0.67458 5 1s -0.34058 1.2 1.94251 -0.47244 1 2px 0.71071 3 2px 0.50528 2.2 0.31031 0.09723 1 2px -0.59460 3 2px 0.84690 1.3 1.94246 -0.47240 1 2py 0.71072 3 2py 0.50524 2.3 0.30965 0.09738 1 2py -0.59471 3 2py 0.84706 1.5 2.00000 -11.25052 1 1s 0.99159 2.5 2.00000 -11.23718 3 1s -0.99259 3.5 2.00000 -1.01470 1 1s 0.57109 1 1s -0.25439 1 2pz 0.41079 3 1s 0.75403 3 1s -0.37975 3 2pz -0.28551 4.5 2.00000 -0.72257 1 1s -0.33766 1 2pz -0.75077 3 1s 0.31672 3 1s 1.09008 3 1s 0.30468 3 2pz 0.65822 3 2pz -0.35978 5 1s 0.75877 5 1s -0.32981 1.6 1.70000 -0.32651 1 2px 0.55008 3 2px 0.72612 2.6 0.04789 0.42203 1 2px -1.17376 1 2px -0.27224 3 2px 0.83662 1.7 1.69933 -0.32640 1 2py 0.55011 3 2py 0.72609 2.7 0.04786 0.42209 1 2py -1.17383 1 2py -0.27219 3 2py 0.83663 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) CI vector for state symmetry 1 ============================== 20 20 20 20 0.9333387 20 22 20 00 -0.1155143 22 20 00 20 -0.1155102 2b 2a a0 b0 -0.0748657 2a 2b b0 a0 -0.0748657 20 ba 20 ab 0.0669058 20 ab 20 ba 0.0669058 ab 20 ba 20 0.0669038 ba 20 ab 20 0.0669038 20 02 20 20 -0.0633348 02 20 20 20 -0.0633323 TOTAL ENERGIES -152.68344989 CI vector for state symmetry 2 ============================== 2b 20 20 a0 -0.4692385 2a 20 20 b0 0.4692385 20 2b a0 20 0.4685674 20 2a b0 20 -0.4685674 20 a0 2b 20 0.0812100 20 b0 2a 20 -0.0812100 a0 20 20 2b -0.0811132 b0 20 20 2a 0.0811132 TOTAL ENERGIES -152.45824444 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.57 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 10.24 0.86 9.27 0.01 REAL TIME * 11.98 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 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: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.68344989 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.97D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55839483 Zeroth-order valence energy: -11.84180521 Zeroth-order total energy: -104.35525633 First-order energy: -48.32819355 Diagonal Coupling coefficients finished. Storage: 3720113 words, CPU-Time: 0.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 537218 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 1.04400004 -0.01320001 -152.69664990 -0.01320001 -0.43288036 0.44D-01 0.77D-01 1.91 2 1 1 1.12239968 -0.47123911 -153.15468899 -0.45803910 0.00081573 0.83D-04 0.13D-03 3.18 3 1 1 1.12202470 -0.47172752 -153.15517740 -0.00048841 -0.00042203 0.10D-05 0.42D-06 4.42 4 1 1 1.12212170 -0.47176002 -153.15520991 -0.00003251 0.00000465 0.59D-08 0.60D-08 5.68 5 1 1 1.12212200 -0.47176015 -153.15521003 -0.00000012 -0.00000229 0.75D-10 0.64D-10 6.94 6 1 1 1.12212276 -0.47176037 -153.15521025 -0.00000022 0.00000003 0.13D-11 0.59D-12 8.18 Energies without level shift correction: 6 1 1 1.12212276 -0.43512354 -153.11857343 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00438783 0.00190757 Space S -0.11880260 0.04347048 Space P -0.31193311 0.07674470 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.9% S 26.9% 14.1% P 0.9% 27.1% 0.6% Initialization: 10.6% Other: 10.9% Total CPU: 8.2 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9333386 2222022222000 -0.1155138 2222220220020 -0.1155098 2222/2\22/0\0 0.1007810 22220/\2220/\ -0.0874256 222/\2022/\20 -0.0874237 2222/2/22\0\0 0.0847852 22220//2220\\ -0.0803432 222//2022\\20 -0.0803395 22220/\22/\20 -0.0756051 222/\202220/\ -0.0756018 222/\/\222020 -0.0717368 2222002222020 -0.0633351 2220220222020 -0.0633326 222202022/\/\ -0.0539755 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 0.00190757 -0.00438783 0.46224578 Singles 0.04347048 -0.11880259 -0.25761123 Pairs 0.07674470 -0.31193309 -0.67639491 Total 1.12212276 -0.43512351 -0.47176037 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68344989 Nuclear energy 77.04494370 Kinetic energy 152.84394831 One electron energy -356.84002322 Two electron energy 126.63986927 Virial quotient -1.00203647 Correlation energy -0.47176037 !RSPT2 STATE 1.1 Energy -153.155210252717 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -153.123516276136 Correlation energy -0.49380851 !RSPT3 STATE 1.1 Energy -153.177258391496 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.57 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 41.77 31.53 0.86 9.27 0.01 REAL TIME * 44.30 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 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: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.45824444 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2395440 Number of doubly external configurations: 493893 Total number of contracted configurations: 2897925 Total number of uncontracted configurations: 205094736 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55839483 Zeroth-order valence energy: -11.30201707 Zeroth-order total energy: -103.81546820 First-order energy: -48.64277624 Diagonal Coupling coefficients finished. Storage: 3685246 words, CPU-Time: 0.25 seconds. Energy denominators for pairs finished in 0 passes. Storage: 535433 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 1.06501813 -0.01950544 -152.47774988 -0.01950544 -0.46618613 0.65D-01 0.82D-01 1.96 2 1 1 1.14767343 -0.51207303 -152.97031747 -0.49256759 0.00081772 0.13D-03 0.19D-03 3.21 3 1 1 1.14754091 -0.51276039 -152.97100483 -0.00068736 -0.00051803 0.28D-05 0.83D-06 4.44 4 1 1 1.14766764 -0.51280390 -152.97104835 -0.00004352 0.00000891 0.21D-07 0.26D-07 5.68 5 1 1 1.14766933 -0.51280448 -152.97104893 -0.00000058 -0.00000395 0.83D-09 0.24D-09 6.94 6 1 1 1.14767056 -0.51280485 -152.97104929 -0.00000036 0.00000012 0.91D-11 0.13D-10 8.18 Energies without level shift correction: 6 1 1 1.14767056 -0.46850368 -152.92674812 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00421364 0.00191102 Space S -0.14297870 0.06420261 Space P -0.32131135 0.08155693 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.7% S 26.9% 14.2% P 0.9% 26.8% 0.6% Initialization: 10.5% Other: 10.5% Total CPU: 8.2 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6635971 222202/22\020 -0.6626607 22220/0222\20 0.1148475 222/02022202\ -0.1147125 2222/\/2220\0 0.0709488 222//2\22\020 0.0670697 22222/022\020 -0.0649353 222/0222220\0 0.0648519 2222/022220\0 -0.0562803 222022/22\020 0.0561950 222/\2/22\0/\ 0.0560119 2222/2022\/\0 -0.0553611 222222/22\000 0.0546251 2222/222200\0 -0.0545783 222/\/222\020 -0.0520167 RESULTS FOR STATE 1.8 ====================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00191102 -0.00421364 0.50358062 Singles 0.06420261 -0.14297867 -0.31299717 Pairs 0.08155693 -0.32131130 -0.70338831 Total 1.14767056 -0.46850361 -0.51280485 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.45824444 Nuclear energy 77.04494370 Kinetic energy 152.99934649 One electron energy -356.42544089 Two electron energy 126.40944790 Virial quotient -0.99981505 Correlation energy -0.51280485 !RSPT2 STATE 1.8 Energy -152.971049289965 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -152.913251251286 Correlation energy -0.52219789 !RSPT3 STATE 1.8 Energy -152.980442334756 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.57 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 73.27 31.50 31.53 0.86 9.27 0.01 REAL TIME * 76.59 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 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: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.68344989 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.97D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55839483 Zeroth-order valence energy: -7.47283284 Zeroth-order total energy: -99.98628397 First-order energy: -52.69716592 Diagonal Coupling coefficients finished. Storage: 3720113 words, CPU-Time: 0.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 537218 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 1.04201116 -0.01260335 -152.69605323 -0.01260335 -0.42959691 0.42D-01 0.76D-01 1.86 2 1 1 1.11939393 -0.46702874 -153.15047862 -0.45442539 0.00079765 0.73D-04 0.13D-03 3.14 3 1 1 1.11902132 -0.46749122 -153.15094110 -0.00046248 -0.00040414 0.91D-06 0.37D-06 4.40 4 1 1 1.11911145 -0.46752141 -153.15097130 -0.00003020 0.00000438 0.48D-08 0.53D-08 5.67 5 1 1 1.11911175 -0.46752153 -153.15097142 -0.00000012 -0.00000214 0.61D-10 0.49D-10 6.92 6 1 1 1.11911241 -0.46752173 -153.15097161 -0.00000019 0.00000002 0.93D-12 0.50D-12 8.18 Energies without level shift correction: 6 1 1 1.11911241 -0.43178800 -153.11523789 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428514 0.00180511 Space S -0.11684867 0.04150736 Space P -0.31065420 0.07579994 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.2% S 28.0% 13.9% P 0.7% 26.9% 1.0% Initialization: 9.9% Other: 10.4% Total CPU: 8.2 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9333386 2222022222000 -0.1155138 2222220220020 -0.1155098 2222/2\22/0\0 0.1007810 22220/\2220/\ -0.0874256 222/\2022/\20 -0.0874237 2222/2/22\0\0 0.0847852 22220//2220\\ -0.0803432 222//2022\\20 -0.0803395 22220/\22/\20 -0.0756051 222/\202220/\ -0.0756018 222/\/\222020 -0.0717368 2222002222020 -0.0633351 2220220222020 -0.0633326 222202022/\/\ -0.0539755 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 0.00180511 -0.00428514 0.45824216 Singles 0.04150736 -0.11684865 -0.25303754 Pairs 0.07579994 -0.31065418 -0.67272635 Total 1.11911241 -0.43178798 -0.46752173 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68344989 Nuclear energy 77.04494370 Kinetic energy 152.83517889 One electron energy -356.83538561 Two electron energy 126.63947030 Virial quotient -1.00206623 Correlation energy -0.46752173 !RSPT2 STATE 1.1 Energy -153.150971612067 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -153.124662166712 Correlation energy -0.49376614 !RSPT3 STATE 1.1 Energy -153.177216022319 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.57 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 104.84 31.56 31.50 31.53 0.86 9.27 0.01 REAL TIME * 108.96 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 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: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.45824444 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2395440 Number of doubly external configurations: 493893 Total number of contracted configurations: 2897925 Total number of uncontracted configurations: 205094736 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55839483 Zeroth-order valence energy: -7.24359946 Zeroth-order total energy: -99.75705059 First-order energy: -52.70119385 Diagonal Coupling coefficients finished. Storage: 3685246 words, CPU-Time: 0.25 seconds. Energy denominators for pairs finished in 0 passes. Storage: 535433 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 1.05139181 -0.01541754 -152.47366199 -0.01541754 -0.45193028 0.51D-01 0.79D-01 1.90 2 1 1 1.13078431 -0.49286299 -152.95110743 -0.47744544 0.00072891 0.87D-04 0.14D-03 3.17 3 1 1 1.13058872 -0.49340638 -152.95165082 -0.00054339 -0.00042236 0.12D-05 0.46D-06 4.40 4 1 1 1.13069129 -0.49344079 -152.95168523 -0.00003441 0.00000522 0.66D-08 0.90D-08 5.63 5 1 1 1.13069210 -0.49344107 -152.95168551 -0.00000028 -0.00000254 0.15D-09 0.67D-10 6.86 6 1 1 1.13069291 -0.49344131 -152.95168575 -0.00000024 0.00000004 0.14D-11 0.16D-11 8.07 Energies without level shift correction: 6 1 1 1.13069291 -0.45423344 -152.91247788 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00397607 0.00167997 Space S -0.13361164 0.05086972 Space P -0.31664572 0.07814322 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.8% S 26.8% 14.6% P 0.7% 27.1% 0.5% Initialization: 10.0% Other: 10.4% Total CPU: 8.1 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6635971 222202/22\020 -0.6626607 22220/0222\20 0.1148475 222/02022202\ -0.1147125 2222/\/2220\0 0.0709488 222//2\22\020 0.0670697 22222/022\020 -0.0649353 222/0222220\0 0.0648519 2222/022220\0 -0.0562803 222022/22\020 0.0561950 222/\2/22\0/\ 0.0560119 2222/2022\/\0 -0.0553611 222222/22\000 0.0546251 2222/222200\0 -0.0545783 222/\/222\020 -0.0520167 RESULTS FOR STATE 1.8 ====================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00167997 -0.00397607 0.48480273 Singles 0.05086972 -0.13361163 -0.29028907 Pairs 0.07814322 -0.31664570 -0.68795497 Total 1.13069291 -0.45423340 -0.49344131 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.45824444 Nuclear energy 77.04494370 Kinetic energy 153.02221382 One electron energy -356.51216958 Two electron energy 126.51554013 Virial quotient -0.99953910 Correlation energy -0.49344131 !RSPT2 STATE 1.8 Energy -152.951685752390 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -152.916831183305 Correlation energy -0.51852078 !RSPT3 STATE 1.8 Energy -152.976765216490 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.57 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 20.36 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 136.27 31.43 31.56 31.50 31.53 0.86 9.27 0.01 REAL TIME * 141.18 SEC DISK USED * 919.50 MB ********************************************************************************************************************************** Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Occupation numbers read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Orbital energies read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Redundancy group numbers read from rec 2141.2 Type=MCSCF/CANONICAL (state averaged) RS3/aug-cc-pVTZ energy= -152.976765216490 RS3 RS3 RS3 RS3 MULTI -152.97676522 -153.17721602 -152.98044233 -153.17725839 -152.45824444 ********************************************************************************************************************************** Molpro calculation terminated