Working directory : /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/ Global scratch directory : /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/ Wavefunction directory : /net/ascratch/people/plgleonid/wfu/ Main file repository : /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/ id : pl Nodes nprocs ac0665 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 (1015), CPU time= 0.01 sec ***,h2o excitation energies gthresh,energy=1.d-8 geometry={ o;h1,o,r;h2,o,r,h1,theta} theta=104 r=1 ang basis=vdz hf ii=0 s=2 !number of states in each symmetry do sym=1,4 !loop over irreps ccsd;eom,-(s+0.1*sym);$p=molpro;save_energy mrcc,method=ccsd, symm=sym,nstates=2;$p=mrcc;save_energy mrcc,method=ccsdt,symm=sym,nstates=2;$p=mrcc;save_energy s=1 enddo {table,method,prog,states,e,exc sort,3} save_energy={ !procedure to save results in variables !nogprint,variable e1=energy(1) do i=1,#energy ii=ii+1 e(ii)=energy(i) method(ii)=program prog(ii)=p states(ii)=i+0.1*sym exc(ii)=(e(ii)-e1)*toev end do } Commands initialized (818), CPU time= 0.00 sec, 672 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2022.1 linked Mar 4 2022 00:40:14 ********************************************************************************************************************************** LABEL * h2o excitation energies 64 bit serial version DATE: 05-Oct-22 TIME: 13:15:33 ********************************************************************************************************************************** SHA1: 31073afc4d8441e10870424e0d77336a33bc4286 ********************************************************************************************************************************** Memory per process: 32 MW Total memory per node: 32 MW GA preallocation disabled GA check disabled Variable memory set to 32.0 MW THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04 ENERGY = 1.00D-08 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-05 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 THRDLOVL= -1.00D+00 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 THRPRINT= 2.50D-01 SETTING THETA = 104.00000000 SETTING R = 1.00000000 ANG SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ 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 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Symmetry elements: X,Y Rotational constants: 261.8030209 744.7420498 403.7273998 GHz (calculated with average atomic masses) Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.130186067 2 H1 1.00 0.000000000 1.489124508 1.033245507 3 H2 1.00 0.000000000 -1.489124508 1.033245507 Bond lengths in Bohr (Angstrom) 1-2 1.889726125 1-3 1.889726125 ( 1.000000000) ( 1.000000000) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 11A1 + 4B1 + 7B2 + 2A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 8.80260313 Eigenvalues of metric 1 0.184E-01 0.563E-01 0.166E+00 0.226E+00 0.552E+00 0.987E+00 0.101E+01 0.128E+01 2 0.183E+00 0.564E+00 0.110E+01 0.220E+01 3 0.502E-01 0.101E+00 0.183E+00 0.704E+00 0.102E+01 0.120E+01 0.255E+01 4 0.656E+00 0.130E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 13826. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 13826 RECORD LENGTH: 524288 Memory used in sort: 0.57 MW SORT1 READ 19290. AND WROTE 12665. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 8.89 SEC SORT2 READ 12665. AND WROTE 13826. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 17.70 SEC FILE SIZES: FILE 1: 30.2 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 34.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 28.68 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 PROGRAMS * TOTAL INT CPU TIMES * 0.23 0.11 REAL TIME * 36.98 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** Program * Restricted Hartree-Fock Orbital guess generated from atomic densities. Full valence occupancy: 4 1 2 0 Initial occupancy: 3 1 1 0 NELEC= 10 SYM=1 MS2= 0 THRE=1.0D-10 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN) ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG 1 -75.98142996 -75.98142996 0.00D+00 0.40D+00 0 0 0.00 0.00 start 2 -76.01168651 -0.03025655 0.37D-01 0.77D-01 1 0 0.00 0.00 diag 3 -76.02117970 -0.00949319 0.21D-01 0.26D-01 2 0 0.00 0.00 diag 4 -76.02143362 -0.00025393 0.23D-02 0.49D-02 3 0 0.00 0.00 diag 5 -76.02145722 -0.00002359 0.67D-03 0.17D-02 4 0 0.00 0.00 diag 6 -76.02145795 -0.00000073 0.10D-03 0.27D-03 5 0 0.01 0.01 diag 7 -76.02145796 -0.00000001 0.14D-04 0.45D-04 6 0 0.00 0.01 diag 8 -76.02145796 -0.00000000 0.12D-05 0.31D-05 7 0 0.00 0.01 fixocc 9 -76.02145796 -0.00000000 0.16D-06 0.40D-06 8 0 0.00 0.01 diag 10 -76.02145796 -0.00000000 0.39D-07 0.74D-07 0 0 0.00 0.01 diag/orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.021457963431 RHF One-electron energy -122.445700066715 RHF Two-electron energy 37.621638969017 RHF Kinetic energy 75.836755806750 RHF Nuclear energy 8.802603134267 RHF Virial quotient -1.002435522917 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.82747541 Dipole moment /Debye 0.00000000 0.00000000 2.10323271 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.558142 -1.316554 -0.559731 0.177946 0.818232 1.2 2.2 3.2 -0.490580 1.198450 1.665402 1.3 2.3 3.3 -0.676204 0.249509 0.758670 1.4 2.4 1.467616 3.296062 HOMO 1.2 -0.490580 = -13.3494eV LUMO 4.1 0.177946 = 4.8422eV LUMO-HOMO 0.668526 = 18.1915eV Orbitals saved in record 2100.2 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 28.68 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 4 0.36 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 0.24 0.01 0.11 REAL TIME * 38.08 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING II = 0.0000000D+00 SETTING S = 2.00000000 DO SYM = 1.00000000 PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 States requested for EOM calculation: 2.1 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 19 ( 8 3 6 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 25 Number of doubly external CSFs: 805 Total number of CSFs: 831 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.04 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.07 MW Reference energy: -76.02145796 MP2 singlet pair energy: -0.12791939 MP2 triplet pair energy: -0.07682857 MP2 correlation energy: -0.20474797 MP2 total energy: -76.22620593 SCS-MP2 correlation energy: -0.20130772 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22276568 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.05525642 -0.21319342 -76.23465138 -0.00844545 -0.00454104 0.33D-03 0.76D-03 1 1 0.01 0.01 2 1.05889747 -0.21424827 -76.23570623 -0.00105485 -0.00419946 0.69D-05 0.73D-04 2 2 0.01 0.00 3 1.05990555 -0.21434108 -76.23579904 -0.00009281 -0.00071236 0.28D-05 0.31D-05 3 3 0.02 0.00 4 1.06014854 -0.21434617 -76.23580413 -0.00000509 -0.00012243 0.22D-06 0.20D-06 4 4 0.02 0.00 5 1.06019937 -0.21434441 -76.23580237 0.00000176 -0.00002078 0.60D-07 0.13D-07 5 5 0.02 0.00 6 1.06020804 -0.21434431 -76.23580227 0.00000010 0.00000024 0.68D-08 0.14D-08 6 6 0.02 0.00 7 1.06021214 -0.21434423 -76.23580219 0.00000008 -0.00000039 0.24D-09 0.12D-09 6 1 0.02 0.00 8 1.06021265 -0.21434417 -76.23580213 0.00000006 0.00000014 0.80D-11 0.93D-11 6 2 0.03 0.00 9 1.06021281 -0.21434415 -76.23580212 0.00000001 -0.00000007 0.16D-12 0.60D-12 6 3 0.03 0.00 10 1.06021286 -0.21434415 -76.23580211 0.00000000 -0.00000003 0.49D-14 0.19D-13 6 4 0.03 0.00 11 1.06021287 -0.21434415 -76.23580211 0.00000000 -0.00000001 0.54D-15 0.80D-15 6 6 0.03 0.00 Norm of t1 vector: 0.02650176 S-energy: -0.00000000 T1 diagnostic: 0.00662544 D1 diagnostic: 0.01299844 D2 diagnostic: 0.12897120 (internal) Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 3 3 2 2 1 1 -0.05146679 RESULTS ======= Reference energy -76.021457963431 CCSD singlet pair energy -0.146391873712 CCSD triplet pair energy -0.067952276329 CCSD correlation energy -0.214344151112 !CCSD total energy -76.235802114543 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL CCSD iterations 0.03 0.01 0.04 0.04 Program statistics: Available memory in ccsd: 31999933 Min. memory needed in ccsd: 5195 Max. memory used in ccsd: 5547 Max. memory used in cckext: 38269 (11 integral passes) Starting EOM-CCSD program. Author: T. Korona (1999) EOM-CCSD FOR 1 EXCITED STATES OF SYMMETRY 1 STATE(S) 1 Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 25 Number of doubly external CSFs: 805 Total number of CSFs: 831 Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy 0 1 0.469477E+00 0.488072E+00 0.4880715184 -75.7477305961 1 1 0.840781E-01 -0.983872E-01 0.3896843023 -75.8461178122 2 1 0.399723E-01 -0.341483E-02 0.3862694700 -75.8495326446 3 1 0.156761E-01 -0.690911E-03 0.3855785586 -75.8502235560 4 1 0.751849E-02 -0.128184E-03 0.3854503748 -75.8503517397 5 1 0.225980E-02 0.219931E-04 0.3854723679 -75.8503297466 6 1 0.859791E-03 -0.484635E-05 0.3854675216 -75.8503345930 7 1 0.294640E-03 0.223571E-05 0.3854697573 -75.8503323573 8 1 0.115511E-03 0.193041E-07 0.3854697766 -75.8503323380 9 1 0.514986E-04 -0.702692E-07 0.3854697063 -75.8503324082 10 1 0.197123E-04 -0.166264E-06 0.3854695400 -75.8503325745 11 1 0.701746E-05 -0.119422E-07 0.3854695281 -75.8503325865 12 1 0.224797E-05 0.440342E-08 0.3854695325 -75.8503325820 Converged Results for state 2.1: Excitation energy 0.38546953 au 10.489 eV 84600.78 cm-1 Coefficient Excitation -0.96207 3.1 -> 4.1 0.10953 1.3 -> 2.3 3.1 -> 4.1 -0.08698 3.1 -> 5.1 0.08632 3.1 -> 4.1 3.1 -> 4.1 0.08138 1.3 -> 2.3 0.07094 1.2 -> 2.2 3.1 -> 4.1 0.06512 3.1 -> 6.1 3.1 -> 4.1 0.06277 1.3 -> 3.3 3.1 -> 4.1 0.05597 1.3 -> 4.1 3.1 -> 2.3 0.05526 2.1 -> 4.1 Contribution of reference determinant 0.01622 Final Results: ============== State Exc. Energy Total Energy Weight(S) Weight(D) Delta E Conv Max. Coef. Excitation 1.1 0.00000000 -76.23580211 0.662E-03 0.561E-01 0.175E-09 Y 2.1 0.38546953 -75.85033258 0.948E+00 0.518E-01 0.440E-08 Y -0.96207 3.1 -> 4.1 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 4 0.36 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL CCSD HF-SCF INT CPU TIMES * 0.32 0.08 0.01 0.11 REAL TIME * 47.61 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MOLPRO Running procedure: SAVE_ENERGY SETTING E1 = -76.23580211 AU DO I = 1.00000000 SETTING II = 1.00000000 SETTING E(1) = -76.23580211 AU SETTING METHOD(1) = CCSD SETTING PROG(1) = MOLPRO SETTING STATES(1) = 1.10000000 SETTING EXC(1) = 0.0000000D+00 EV DO I = 2.00000000 SETTING II = 2.00000000 SETTING E(2) = -75.85033258 AU SETTING METHOD(2) = CCSD SETTING PROG(2) = MOLPRO SETTING STATES(2) = 2.10000000 SETTING EXC(2) = 10.48916033 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.5 sec Transform integrals 0.5 sec MRCC Input: 2 2 0 0 1 0 0 1 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.1 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC CCSD HF-SCF INT CPU TIMES * 0.36 0.03 0.08 0.01 0.11 REAL TIME * 47.72 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 3.00000000 SETTING E(3) = 0.0000000D+00 AU SETTING METHOD(3) = CCSD SETTING PROG(3) = MRCC SETTING STATES(3) = 1.10000000 SETTING EXC(3) = 0.0000000D+00 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.5 sec Transform integrals 0.5 sec MRCC Input: 3 2 0 0 1 0 0 1 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.39 0.03 0.03 0.08 0.01 0.11 REAL TIME * 57.88 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 4.00000000 SETTING E(4) = 0.0000000D+00 AU SETTING METHOD(4) = CCSDT SETTING PROG(4) = MRCC SETTING STATES(4) = 1.10000000 SETTING EXC(4) = 0.0000000D+00 EV SETTING S = 1.00000000 DO SYM = 2.00000000 PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 States requested for EOM calculation: 1.2 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 19 ( 8 3 6 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 25 Number of doubly external CSFs: 805 Total number of CSFs: 831 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.04 MB Length of 3-ext integral record: 0.00 MB Coulomb and exchange operators available. No transformation done. Reference energy: -76.02145796 MP2 singlet pair energy: -0.12791939 MP2 triplet pair energy: -0.07682857 MP2 correlation energy: -0.20474797 MP2 total energy: -76.22620593 SCS-MP2 correlation energy: -0.20130772 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22276568 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.05525642 -0.21319342 -76.23465138 -0.00844545 -0.00454104 0.33D-03 0.76D-03 1 1 0.01 0.00 2 1.05889747 -0.21424827 -76.23570623 -0.00105485 -0.00419946 0.69D-05 0.73D-04 2 2 0.01 0.01 3 1.05990555 -0.21434108 -76.23579904 -0.00009281 -0.00071236 0.28D-05 0.31D-05 3 3 0.01 0.01 4 1.06014854 -0.21434617 -76.23580413 -0.00000509 -0.00012243 0.22D-06 0.20D-06 4 4 0.01 0.01 5 1.06019937 -0.21434441 -76.23580237 0.00000176 -0.00002078 0.60D-07 0.13D-07 5 5 0.02 0.01 6 1.06020804 -0.21434431 -76.23580227 0.00000010 0.00000024 0.68D-08 0.14D-08 6 6 0.02 0.03 7 1.06021214 -0.21434423 -76.23580219 0.00000008 -0.00000039 0.24D-09 0.12D-09 6 1 0.02 0.02 8 1.06021265 -0.21434417 -76.23580213 0.00000006 0.00000014 0.80D-11 0.93D-11 6 2 0.02 0.02 9 1.06021281 -0.21434415 -76.23580212 0.00000001 -0.00000007 0.16D-12 0.60D-12 6 3 0.02 0.02 10 1.06021286 -0.21434415 -76.23580211 0.00000000 -0.00000003 0.49D-14 0.19D-13 6 4 0.03 0.02 11 1.06021287 -0.21434415 -76.23580211 0.00000000 -0.00000001 0.54D-15 0.80D-15 6 6 0.03 0.02 Norm of t1 vector: 0.02650176 S-energy: -0.00000000 T1 diagnostic: 0.00662544 D1 diagnostic: 0.01299844 D2 diagnostic: 0.12897120 (internal) Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 3 3 2 2 1 1 -0.05146679 RESULTS ======= Reference energy -76.021457963431 CCSD singlet pair energy -0.146391873712 CCSD triplet pair energy -0.067952276329 CCSD correlation energy -0.214344151112 !CCSD total energy -76.235802114543 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL CCSD iterations 0.03 0.01 0.04 0.18 Program statistics: Available memory in ccsd: 31999933 Min. memory needed in ccsd: 5195 Max. memory used in ccsd: 5547 Max. memory used in cckext: 38269 (11 integral passes) Starting EOM-CCSD program. Author: T. Korona (1999) EOM-CCSD FOR 1 EXCITED STATES OF SYMMETRY 2 STATE(S) 1 Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 16 Number of doubly external CSFs: 686 Total number of CSFs: 703 INISINGL ( 20) is greater than number of singles CSFs, reset it to 16 Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy 0 1 0.447869E+00 0.370220E+00 0.3702202294 -75.8655818852 1 1 0.783404E-01 -0.820110E-01 0.2882092013 -75.9475929132 2 1 0.366258E-01 -0.269517E-02 0.2855140323 -75.9502880823 3 1 0.156654E-01 -0.657155E-03 0.2848568770 -75.9509452376 4 1 0.568395E-02 0.193751E-04 0.2848762521 -75.9509258625 5 1 0.168975E-02 -0.959863E-06 0.2848752922 -75.9509268223 6 1 0.563072E-03 -0.453135E-05 0.2848707609 -75.9509313537 7 1 0.245078E-03 -0.222040E-05 0.2848685405 -75.9509335741 8 1 0.753776E-04 0.127064E-06 0.2848686675 -75.9509334470 9 1 0.216428E-04 0.406680E-07 0.2848687082 -75.9509334064 10 1 0.706416E-05 0.388811E-07 0.2848687471 -75.9509333675 11 1 0.200956E-05 0.273388E-08 0.2848687498 -75.9509333647 Converged Results for state 1.2: Excitation energy 0.28486875 au 7.752 eV 62521.46 cm-1 Coefficient Excitation -0.96656 1.2 -> 4.1 0.12066 1.3 -> 2.3 1.2 -> 4.1 -0.10941 1.2 -> 5.1 0.07620 1.2 -> 2.2 1.2 -> 4.1 0.07239 1.3 -> 3.3 1.2 -> 4.1 0.07151 1.2 -> 4.1 3.1 -> 6.1 0.06487 1.3 -> 4.1 1.2 -> 2.3 0.06188 1.2 -> 4.1 2.1 -> 4.1 0.06041 1.2 -> 4.1 3.1 -> 4.1 0.05265 1.3 -> 4.3 1.2 -> 4.1 Final Results: ============== State Exc. Energy Total Energy Weight(S) Weight(D) Delta E Conv Max. Coef. Excitation 1.1 0.00000000 -76.23580211 0.662E-03 0.561E-01 0.175E-09 Y 1.2 0.28486875 -75.95093336 0.949E+00 0.513E-01 0.273E-08 Y -0.96656 1.2 -> 4.1 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL CCSD MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.47 0.07 0.03 0.03 0.08 0.01 0.11 REAL TIME * 96.32 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MOLPRO Running procedure: SAVE_ENERGY SETTING E1 = -76.23580211 AU DO I = 1.00000000 SETTING II = 5.00000000 SETTING E(5) = -76.23580211 AU SETTING METHOD(5) = CCSD SETTING PROG(5) = MOLPRO SETTING STATES(5) = 1.20000000 SETTING EXC(5) = 0.0000000D+00 EV DO I = 2.00000000 SETTING II = 6.00000000 SETTING E(6) = -75.95093336 AU SETTING METHOD(6) = CCSD SETTING PROG(6) = MOLPRO SETTING STATES(6) = 2.20000000 SETTING EXC(6) = 7.75167358 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.6 sec Transform integrals 0.6 sec MRCC Input: 2 2 0 0 1 0 0 2 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC CCSD MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.51 0.03 0.07 0.03 0.03 0.08 0.01 0.11 REAL TIME * 96.40 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 7.00000000 SETTING E(7) = 0.0000000D+00 AU SETTING METHOD(7) = CCSD SETTING PROG(7) = MRCC SETTING STATES(7) = 1.20000000 SETTING EXC(7) = 0.0000000D+00 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.7 sec Transform integrals 0.7 sec MRCC Input: 3 2 0 0 1 0 0 2 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC MRCC CCSD MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.55 0.04 0.03 0.07 0.03 0.03 0.08 0.01 0.11 REAL TIME * 107.14 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 8.00000000 SETTING E(8) = 0.0000000D+00 AU SETTING METHOD(8) = CCSDT SETTING PROG(8) = MRCC SETTING STATES(8) = 1.20000000 SETTING EXC(8) = 0.0000000D+00 EV SETTING S = 1.00000000 DO SYM = 3.00000000 PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 States requested for EOM calculation: 1.3 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 19 ( 8 3 6 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 25 Number of doubly external CSFs: 805 Total number of CSFs: 831 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.04 MB Length of 3-ext integral record: 0.00 MB Coulomb and exchange operators available. No transformation done. Reference energy: -76.02145796 MP2 singlet pair energy: -0.12791939 MP2 triplet pair energy: -0.07682857 MP2 correlation energy: -0.20474797 MP2 total energy: -76.22620593 SCS-MP2 correlation energy: -0.20130772 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22276568 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.05525642 -0.21319342 -76.23465138 -0.00844545 -0.00454104 0.33D-03 0.76D-03 1 1 0.01 0.00 2 1.05889747 -0.21424827 -76.23570623 -0.00105485 -0.00419946 0.69D-05 0.73D-04 2 2 0.01 0.00 3 1.05990555 -0.21434108 -76.23579904 -0.00009281 -0.00071236 0.28D-05 0.31D-05 3 3 0.01 0.00 4 1.06014854 -0.21434617 -76.23580413 -0.00000509 -0.00012243 0.22D-06 0.20D-06 4 4 0.01 0.00 5 1.06019937 -0.21434441 -76.23580237 0.00000176 -0.00002078 0.60D-07 0.13D-07 5 5 0.02 0.00 6 1.06020804 -0.21434431 -76.23580227 0.00000010 0.00000024 0.68D-08 0.14D-08 6 6 0.02 0.00 7 1.06021214 -0.21434423 -76.23580219 0.00000008 -0.00000039 0.24D-09 0.12D-09 6 1 0.02 0.00 8 1.06021265 -0.21434417 -76.23580213 0.00000006 0.00000014 0.80D-11 0.93D-11 6 2 0.02 0.00 9 1.06021281 -0.21434415 -76.23580212 0.00000001 -0.00000007 0.16D-12 0.60D-12 6 3 0.02 0.00 10 1.06021286 -0.21434415 -76.23580211 0.00000000 -0.00000003 0.49D-14 0.19D-13 6 4 0.03 0.00 11 1.06021287 -0.21434415 -76.23580211 0.00000000 -0.00000001 0.54D-15 0.80D-15 6 6 0.03 0.00 Norm of t1 vector: 0.02650176 S-energy: -0.00000000 T1 diagnostic: 0.00662544 D1 diagnostic: 0.01299844 D2 diagnostic: 0.12897120 (internal) Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 3 3 2 2 1 1 -0.05146679 RESULTS ======= Reference energy -76.021457963431 CCSD singlet pair energy -0.146391873712 CCSD triplet pair energy -0.067952276329 CCSD correlation energy -0.214344151112 !CCSD total energy -76.235802114543 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL CCSD iterations 0.03 0.00 0.03 0.04 Program statistics: Available memory in ccsd: 31999933 Min. memory needed in ccsd: 5195 Max. memory used in ccsd: 5547 Max. memory used in cckext: 38269 (11 integral passes) Starting EOM-CCSD program. Author: T. Korona (1999) EOM-CCSD FOR 1 EXCITED STATES OF SYMMETRY 3 STATE(S) 1 Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 22 Number of doubly external CSFs: 758 Total number of CSFs: 781 Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy 0 1 0.457571E+00 0.549260E+00 0.5492598675 -75.6865422471 1 1 0.797414E-01 -0.857437E-01 0.4635161569 -75.7722859576 2 1 0.386989E-01 -0.316867E-02 0.4603474826 -75.7754546319 3 1 0.153186E-01 -0.816681E-03 0.4595308018 -75.7762713128 4 1 0.784930E-02 -0.335313E-04 0.4594972705 -75.7763048440 5 1 0.264542E-02 0.892789E-05 0.4595061984 -75.7762959161 6 1 0.194493E-02 -0.425969E-05 0.4595019387 -75.7763001758 7 1 0.103806E-02 -0.237417E-05 0.4594995645 -75.7763025500 8 1 0.554941E-03 -0.316303E-05 0.4594964015 -75.7763057130 9 1 0.224652E-03 -0.145974E-06 0.4594962555 -75.7763058590 10 1 0.736571E-04 -0.926946E-06 0.4594953286 -75.7763067859 11 1 0.274951E-04 0.120600E-06 0.4594954492 -75.7763066653 12 1 0.101121E-04 -0.297019E-08 0.4594954462 -75.7763066683 13 1 0.404881E-05 0.654492E-08 0.4594954528 -75.7763066618 Converged Results for state 1.3: Excitation energy 0.45949545 au 12.504 eV 100847.60 cm-1 Coefficient Excitation 0.95984 3.1 -> 2.3 0.11127 3.1 -> 3.3 -0.09333 3.1 -> 2.3 3.1 -> 4.1 -0.08372 1.3 -> 2.3 3.1 -> 2.3 -0.08207 1.3 -> 4.1 0.08073 3.1 -> 4.3 -0.06494 1.2 -> 2.2 3.1 -> 2.3 -0.05555 3.1 -> 2.3 3.1 -> 6.1 -0.05115 3.1 -> 2.3 3.1 -> 5.1 Final Results: ============== State Exc. Energy Total Energy Weight(S) Weight(D) Delta E Conv Max. Coef. Excitation 1.1 0.00000000 -76.23580211 0.662E-03 0.561E-01 0.175E-09 Y 1.3 0.45949545 -75.77630666 0.950E+00 0.499E-01 0.654E-08 Y 0.95984 3.1 -> 2.3 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL CCSD MRCC MRCC CCSD MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.63 0.08 0.04 0.03 0.07 0.03 0.03 0.08 0.01 0.11 REAL TIME * 115.82 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MOLPRO Running procedure: SAVE_ENERGY SETTING E1 = -76.23580211 AU DO I = 1.00000000 SETTING II = 9.00000000 SETTING E(9) = -76.23580211 AU SETTING METHOD(9) = CCSD SETTING PROG(9) = MOLPRO SETTING STATES(9) = 1.30000000 SETTING EXC(9) = 0.0000000D+00 EV DO I = 2.00000000 SETTING II = 10.00000000 SETTING E(10) = -75.77630666 AU SETTING METHOD(10) = CCSD SETTING PROG(10) = MOLPRO SETTING STATES(10) = 2.30000000 SETTING EXC(10) = 12.50350824 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.8 sec Transform integrals 0.8 sec MRCC Input: 2 2 0 0 1 0 0 3 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC CCSD MRCC MRCC CCSD MRCC MRCC CCSD HF-SCF INT CPU TIMES * 0.67 0.03 0.08 0.04 0.03 0.07 0.03 0.03 0.08 0.01 0.11 REAL TIME * 123.67 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 11.00000000 SETTING E(11) = 0.0000000D+00 AU SETTING METHOD(11) = CCSD SETTING PROG(11) = MRCC SETTING STATES(11) = 1.30000000 SETTING EXC(11) = 0.0000000D+00 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.8 sec Transform integrals 0.8 sec MRCC Input: 3 2 0 0 1 0 0 3 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC MRCC CCSD MRCC MRCC CCSD MRCC MRCC CCSD HF-SCF CPU TIMES * 0.70 0.03 0.03 0.08 0.04 0.03 0.07 0.03 0.03 0.08 0.01 REAL TIME * 124.84 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 12.00000000 SETTING E(12) = 0.0000000D+00 AU SETTING METHOD(12) = CCSDT SETTING PROG(12) = MRCC SETTING STATES(12) = 1.30000000 SETTING EXC(12) = 0.0000000D+00 EV SETTING S = 1.00000000 DO SYM = 4.00000000 PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 States requested for EOM calculation: 1.4 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 19 ( 8 3 6 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 25 Number of doubly external CSFs: 805 Total number of CSFs: 831 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.04 MB Length of 3-ext integral record: 0.00 MB Coulomb and exchange operators available. No transformation done. Reference energy: -76.02145796 MP2 singlet pair energy: -0.12791939 MP2 triplet pair energy: -0.07682857 MP2 correlation energy: -0.20474797 MP2 total energy: -76.22620593 SCS-MP2 correlation energy: -0.20130772 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22276568 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.05525642 -0.21319342 -76.23465138 -0.00844545 -0.00454104 0.33D-03 0.76D-03 1 1 0.01 0.00 2 1.05889747 -0.21424827 -76.23570623 -0.00105485 -0.00419946 0.69D-05 0.73D-04 2 2 0.01 0.00 3 1.05990555 -0.21434108 -76.23579904 -0.00009281 -0.00071236 0.28D-05 0.31D-05 3 3 0.01 0.00 4 1.06014854 -0.21434617 -76.23580413 -0.00000509 -0.00012243 0.22D-06 0.20D-06 4 4 0.01 0.00 5 1.06019937 -0.21434441 -76.23580237 0.00000176 -0.00002078 0.60D-07 0.13D-07 5 5 0.01 0.01 6 1.06020804 -0.21434431 -76.23580227 0.00000010 0.00000024 0.68D-08 0.14D-08 6 6 0.01 0.00 7 1.06021214 -0.21434423 -76.23580219 0.00000008 -0.00000039 0.24D-09 0.12D-09 6 1 0.02 0.00 8 1.06021265 -0.21434417 -76.23580213 0.00000006 0.00000014 0.80D-11 0.93D-11 6 2 0.02 0.00 9 1.06021281 -0.21434415 -76.23580212 0.00000001 -0.00000007 0.16D-12 0.60D-12 6 3 0.02 0.00 10 1.06021286 -0.21434415 -76.23580211 0.00000000 -0.00000003 0.49D-14 0.19D-13 6 4 0.02 0.00 11 1.06021287 -0.21434415 -76.23580211 0.00000000 -0.00000001 0.54D-15 0.80D-15 6 6 0.02 0.00 Norm of t1 vector: 0.02650176 S-energy: -0.00000000 T1 diagnostic: 0.00662544 D1 diagnostic: 0.01299844 D2 diagnostic: 0.12897120 (internal) Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 3 3 2 2 1 1 -0.05146679 RESULTS ======= Reference energy -76.021457963431 CCSD singlet pair energy -0.146391873712 CCSD triplet pair energy -0.067952276329 CCSD correlation energy -0.214344151112 !CCSD total energy -76.235802114543 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL CCSD iterations 0.02 0.01 0.03 0.04 Program statistics: Available memory in ccsd: 31999933 Min. memory needed in ccsd: 5195 Max. memory used in ccsd: 5547 Max. memory used in cckext: 38269 (11 integral passes) Starting EOM-CCSD program. Author: T. Korona (1999) EOM-CCSD FOR 1 EXCITED STATES OF SYMMETRY 4 STATE(S) 1 Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 13 Number of doubly external CSFs: 677 Total number of CSFs: 691 INISINGL ( 20) is greater than number of singles CSFs, reset it to 13 Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy 0 1 0.462400E+00 0.445933E+00 0.4459325454 -75.7898695691 1 1 0.731223E-01 -0.848693E-01 0.3610632360 -75.8747388786 2 1 0.339161E-01 -0.231655E-02 0.3587466908 -75.8770554238 3 1 0.158727E-01 -0.728163E-03 0.3580185275 -75.8777835871 4 1 0.635221E-02 0.326922E-05 0.3580217967 -75.8777803179 5 1 0.172961E-02 0.186027E-04 0.3580403994 -75.8777617152 6 1 0.422139E-03 0.857039E-07 0.3580404851 -75.8777616295 7 1 0.165417E-03 -0.528370E-07 0.3580404322 -75.8777616823 8 1 0.619721E-04 0.250162E-06 0.3580406824 -75.8777614321 9 1 0.205734E-04 -0.774533E-07 0.3580406049 -75.8777615096 10 1 0.799039E-05 -0.749996E-08 0.3580405974 -75.8777615171 Converged Results for state 1.4: Excitation energy 0.35804060 au 9.743 eV 78580.83 cm-1 Coefficient Excitation 0.95799 1.2 -> 2.3 0.16310 1.2 -> 3.3 -0.09560 1.3 -> 2.3 1.2 -> 2.3 -0.08287 1.2 -> 2.3 3.1 -> 4.1 0.07916 1.2 -> 4.3 -0.06935 1.2 -> 2.3 1.2 -> 2.2 -0.06334 1.2 -> 2.3 2.1 -> 4.1 -0.06319 1.3 -> 3.3 1.2 -> 2.3 -0.06166 1.2 -> 2.3 3.1 -> 6.1 -0.05167 1.2 -> 2.3 3.1 -> 5.1 Final Results: ============== State Exc. Energy Total Energy Weight(S) Weight(D) Delta E Conv Max. Coef. Excitation 1.1 0.00000000 -76.23580211 0.662E-03 0.561E-01 0.175E-09 Y 1.4 0.35804060 -75.87776152 0.951E+00 0.490E-01 -0.750E-08 Y 0.95799 1.2 -> 2.3 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL CCSD MRCC MRCC CCSD MRCC MRCC CCSD MRCC MRCC CCSD CPU TIMES * 0.78 0.07 0.03 0.03 0.08 0.04 0.03 0.07 0.03 0.03 0.08 REAL TIME * 148.34 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MOLPRO Running procedure: SAVE_ENERGY SETTING E1 = -76.23580211 AU DO I = 1.00000000 SETTING II = 13.00000000 SETTING E(13) = -76.23580211 AU SETTING METHOD(13) = CCSD SETTING PROG(13) = MOLPRO SETTING STATES(13) = 1.40000000 SETTING EXC(13) = 0.0000000D+00 EV DO I = 2.00000000 SETTING II = 14.00000000 SETTING E(14) = -75.87776152 AU SETTING METHOD(14) = CCSD SETTING PROG(14) = MOLPRO SETTING STATES(14) = 2.40000000 SETTING EXC(14) = 9.74278099 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.9 sec Transform integrals 0.9 sec MRCC Input: 2 2 0 0 1 0 0 4 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC CCSD MRCC MRCC CCSD MRCC MRCC CCSD MRCC MRCC CPU TIMES * 0.82 0.03 0.07 0.03 0.03 0.08 0.04 0.03 0.07 0.03 0.03 REAL TIME * 149.17 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 15.00000000 SETTING E(15) = 0.0000000D+00 AU SETTING METHOD(15) = CCSD SETTING PROG(15) = MRCC SETTING STATES(15) = 1.40000000 SETTING EXC(15) = 0.0000000D+00 EV PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL Frozen orbitals: 1 ( 1 0 0 0 0 0 0 0) Active orbitals: 23 ( 10 4 7 2 0 0 0 0) Active electrons: 8 Spin quantum number: 0.0 Transformed integrals will be written to file /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/fort.55 Load integrals 0.9 sec Transform integrals 0.9 sec MRCC Input: 3 2 0 0 1 0 0 4 0 1 1 1 0 0 0 8 0 0 0.000 0 256 35 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem,ccmaxit 2 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /net/ascratch/people/plgleonid/molpro.VE5B4oI8Od/mrcc_3926277659/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.0 sec Variable memory set to 32.0 MW ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 28.73 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 0.40 700 1000 520 2100 200 GEOM BASIS MCVARS RHF OPTIONS PROGRAMS * TOTAL MRCC MRCC CCSD MRCC MRCC CCSD MRCC MRCC CCSD MRCC CPU TIMES * 0.85 0.03 0.03 0.07 0.03 0.03 0.08 0.04 0.03 0.07 0.03 REAL TIME * 149.25 SEC DISK USED * 33.13 MB ********************************************************************************************************************************** SETTING P = MRCC Running procedure: SAVE_ENERGY SETTING E1 = 0.0000000D+00 AU DO I = 1.00000000 SETTING II = 16.00000000 SETTING E(16) = 0.0000000D+00 AU SETTING METHOD(16) = CCSDT SETTING PROG(16) = MRCC SETTING STATES(16) = 1.40000000 SETTING EXC(16) = 0.0000000D+00 EV SETTING S = 1.00000000 METHOD PROG STATES E EXC CCSD MOLPRO 1.1 -76.23580211 0.000 CCSD MRCC 1.1 0.00000000 0.000 CCSDT MRCC 1.1 0.00000000 0.000 CCSD MOLPRO 1.2 -76.23580211 0.000 CCSD MRCC 1.2 0.00000000 0.000 CCSDT MRCC 1.2 0.00000000 0.000 CCSD MOLPRO 1.3 -76.23580211 0.000 CCSD MRCC 1.3 0.00000000 0.000 CCSDT MRCC 1.3 0.00000000 0.000 CCSD MOLPRO 1.4 -76.23580211 0.000 CCSD MRCC 1.4 0.00000000 0.000 CCSDT MRCC 1.4 0.00000000 0.000 CCSD MOLPRO 2.1 -75.85033258 10.489 CCSD MOLPRO 2.2 -75.95093336 7.752 CCSD MOLPRO 2.3 -75.77630666 12.504 CCSD MOLPRO 2.4 -75.87776152 9.743 CCSD CCSD CCSD -76.23580211 -76.23580211 -76.23580211 ********************************************************************************************************************************** Molpro calculation terminated