--invoking executable-- /home/lorenzo/cfour-2.1/bin/xjoda ************************************************************************* <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> ************************************************************************* **************************************************************** * CFOUR Coupled-Cluster techniques for Computational Chemistry * **************************************************************** Department of Chemistry Institut fuer Physikalische Chemie University of Florida Universitaet Mainz Gainesville, FL 32611, USA D-55099 Mainz, Germany Department of Chemistry Fakultaet fuer Chemie und Biowiss. Johns Hopkins University Karlsruher Institut fuer Technologie Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany Department of Chemistry Department of Physical Chemistry Southern Methodist University Eotvos Lorand University Dallas, TX 75275, USA H-1053 Budapest, Hungary Version 2.1 callista.theory.phys.ucl.ac.uk Mon 15 Mar 21:17:19 GMT 2021 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** CFOUR calculation for HF F 0.000000 0.00000000 0.00000000 H 0.000000 3.00000000 0.00000000 *CFOUR(CALC_LEVEL=CCSD COORD=CARTESIAN UNITS=1 REFERENCE=RHF SCF_CONV=8 CC_CONV=8 LINEQ_CONV=8 CC_PROGRAM=MRCC INPUT_MRCC=OFF BASIS=PVDZ CHARGE=0 MULTIPLICITY=1 DBOC=1 FROZEN_CORE=1 MEM_UNIT=GB MEMORY_SIZE=4) %masses 18.99840322 1.0078250321 ******************************************************************************** ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- ABCDTYPE IABCDT STANDARD [ 0] *** ANHARMONIC IANHAR OFF [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** ANH_MODE ANHMOD VIBRATION [ 0] *** ANH_STEPSIZ ICUBST 50000 x 10-6 ANH_SYMMETR IANHSM ABELIAN [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** AV_SCF IAVSCF OFF [ 0] *** BASIS IBASIS PVDZ [ 13] *** BOTHVECTORS BOTHVC OFF [ 0] *** BOX_POTENT IPIAB OFF [ 0] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 4096 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CCSD [ 10] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 8 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_GUESS ICCGES MP2 [ 0] *** CC_MAXCYC ICCCYC 100 cycles CC_PROGRAM ICCPRO MRCC [ 2] *** CHARGE ICHRGE 0 *** CHOLESKY ICHOLE OFF [ 0] *** CIS_CONV ICISTL 5 *** COMM_SIZE IPSIZE *** *** CONSTANT ICONST OLD [ 1] *** CONTINUUM ICONTU NONE [ 0] *** CONTRACTION ICNTYP GENERAL [ 1] *** COORDINATES ICOORD CARTESIAN [ 1] *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles CUBIC ICUBIC OFF [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** DBOC IDBOC ON [ 1] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** DEVMEM_SIZE IDVMEM ********* MByte DIAG_MRCC IEOMST 10D- 0 *** DIFF_TYPE IDIFTY RELAXED [ 0] *** DIRECT IDIRCT OFF [ 0] *** DROPMO IDRPMO NONE ECP IECP OFF [ 0] *** EIGENVECTOR IVEC 1 *** EL_ANHARM IELANH OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** EOMIP IEOMIP OFF [ 0] *** EOMLEVEL HBARFM SAME [ 0] *** EOM_MRCC IMRCCE NEW [ 1] *** EOM_NONIT EOMNON OFF [ 0] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_ORDER IEXORD ENERGY [ 0] *** EOM_PROPSTA IEOMST 0 *** ESTATE_CONV IEXTOL 10D- 5 *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** ESTATE_LOCK IESLOC ON [ 1] *** ESTATE_MAXC IEXMXC 40 *** ESTATE_PROP IEXPRP OFF [ 0] *** EVAL_HESS IRECAL 0 # of cyc. EXCITATION IEXCIT 0 *** EXCITE IEXCIT NONE [ 0] *** EXTERN_POT IEXPOT OFF [ 0] *** FCGRADNEW IFCGNW OFF [ 0] *** FC_FIELD IFINFC 0 x 10-6 FD_CALTYPE IFDCAL GRADONLY [ 0] *** FD_PROJECT IFDPRJ OFF [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr FD_USEGROUP IFDGRP FULL [ 0] *** FILE_RECSIZ IFLREC 4096 words FINITE_PERT IFIPER 0 x 10-6 FIXGEOM IFIXGM OFF [ 0] *** FOCK IFOCK AO [ 1] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** FROZEN_CORE IFROCO ON [ 1] *** GAMMA_ABCD IGABCD STORE [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** GENBAS_4 IGNBS4 0 *** GEO_CONV ICONTL 5 H/bohr GEO_MAXCYC IOPTCY 50 *** GEO_MAXSTEP IMXSTP 300 millibohr GEO_METHOD INR SINGLE_POINT[ 5] *** GIAO IGIAO OFF [ 1] *** GIMIC IGIMIC OFF [ 0] *** GRID IGRID OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** GUESS IGUESS MOREAD [ 0] *** HBAR IHBAR OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** HFSTABILITY ISTABL OFF [ 0] *** INCORE INCORE OFF [ 0] *** INPUT_MRCC IMRCC OFF [ 0] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** KEYWORD_OUT IDMPKW NO [ 0] *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 8 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 100 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ 500000000 words MEM_UNIT IMEMU GB [ 3] *** MRCC IMRCCC OFF [ 0] *** MULTIPLICTY IMULTP 1 *** NACOUPLING IVCOUP OFF [ 0] *** NEGEVAL IDIE ABORT [ 0] *** NEWNORM INEWNO OFF [ 0] *** NON-HF INONHF OFF [ 0] *** NTOP_TAMP ITOPT2 15 *** NUC_MODEL INUCMO POINT [ 0] *** OCCUPATION IOCCU ESTIMATED BY SCF OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** OPTVIB IOPTVB OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_INT IPINTS ON [ 1] *** PARA_PRINT IPPRIN 0 *** PERT_ORB IPTORB CANONICAL [ 1] *** POINTS IGRDFD 0 *** PRINT IPRNT 0 *** PROPS IPROPS OFF [ 0] *** PROP_INTEGR IINTYP INTERNAL [ 0] *** PSI IPSI OFF [ 0] *** QC_ALG IQCALG FLM [ 0] *** QC_LINALG IQCLIN TRIDIAG [ 2] *** QC_MAXCYC IQCMAX 10D-100 cycles QC_MAXSCFCY IQCMSC 10D- 15 cycles QC_RTRUST IQCRTR 10D- 0 x 10-3 QC_SKIPSCF IQCSKI OFF [ 0] *** QC_START IQCSTA 10D- 1 *** QRHFGUESS IQGUES OFF [ 0] *** QUARTIC IQUART OFF [ 0] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** RDO IRDOFM ON [ 1] *** REDUCE_REPR REDREP Ir [ 0] *** REFERENCE IREFNC RHF [ 0] *** RELATIVIST IRELAT OFF [ 0] *** RELAX_DENS IRDENS ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** ROT_EVEC ROTVEC 0 *** SAVE_INTS ISVINT OFF [ 0] *** SCALE_ON ISTCRT 0 *** SCF_CONV ISCFCV 10D- 8 *** SCF_DAMPING IDAMP 0 x 10-3 SCF_EXPORDE IRPPOR 6 *** SCF_EXPSTAR IRPPLS 8 *** SCF_EXTRAPO IRPP ON [ 1] *** SCF_MAXCYC ISCFCY 150 cycles SCF_NOSTOP ISCFST OFF [ 0] *** SCF_PRINT ISCFPR 0 *** SCF_PROG ISCFPR SCF [ 0] *** SD_FIELD IFINSD 0 x 10-6 SOPERT IPERSO OFF [ 0] *** SPHERICAL IDFGHI ON [ 1] *** SPINORBIT ISOCAL OFF [ 0] *** SPINROTATIO ISRCON OFF [ 0] *** SPIN_FLIP ISPFLP OFF [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** SPIN_SCAL ISCSMP OFF [ 0] *** STEEPSCALE ISTPSC 1000 x 10-3 SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** SYMMETRY ISYM ON [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** T4_EXTRAPOL IT4EXP OFF [ 0] *** TAMP_SUM IEVERY 5 *** TESTSUITE ITESTS OFF [ 0] *** THERMOCH ITHERM OFF [ 0] *** TOL_CHOLESK ITOLCH 10D- 4 *** TRANGRAD IRESRM OFF [ 0] *** TRANS_INV ITRAIN IGNORE [ 1] *** TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** TRIP_ALGORI ITRALG NORMAL [ 0] *** UIJ_THRESHO IUIJTH 1 *** UNITS IUNITS BOHR [ 1] *** UNOS IUNOS OFF [ 0] *** UPDATE_HESS IHUPDT ON [ 1] *** VIBPHASE ISETPH STANDARD [ 0] *** VIBRATION IVIB ANALYTIC [ 1] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** VNATORB IVNORB OFF [ 0] *** VTRAN IVTRAN FULL/PARTIAL[ 0] *** XFIELD IXEFLD 0 x 10-6 XFORM_TOL IXFTOL 10D- 11 *** YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 ZSCALE_EXP IZEXPS OFF [ 0] *** ------------------------------------------------------------------- @GETXYZ-I, 2 atoms read from ZMAT. read masses from ZMAT file read masses from ZMAT file Rotational constants (in cm-1): 6.9889983722 6.9889983722 Rotational constants (in MHz): 209524.9294498081 209524.9294498081 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** ---------------------------------------------------------------- Coordinates used in calculation (QCOMP) ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- F 9 -0.00000000 0.00000000 0.15112669 H 1 0.00000000 0.00000000 -2.84887331 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F H [ 1] [ 2] F [ 1] 0.00000 H [ 2] 1.58753 0.00000 rotcon2 Rotational constants (in cm-1): 6.9889983722 0.0000000000 Rotational constants (in MHz): 209524.9294498081 0.0000000000 ECPDATA file not present. Using default ECPDATA. There is 1 frozen-core orbital. There are 19 basis functions. @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.20 seconds. --executable xjoda finished with status 0 in 0.22 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvmol SERIAL VERSION OF MOLECULE STARTED ******************************************************************************** INPUT FROM MOL FILE ******************************************************************************** INTGRL 1 0 1 0 0 0 0 0 0 *** CFOUR Program System (Release V0.1) *** CFOUR calculation for HF 2 2 X Y 0.10E-08 0 0 9999.00 3.00 9.00000000 1 3 1 1 1 F #1 -0.000000000000000 0.000000000000000 0.151126692058141 9 3 14710.0000000000 7.210000000000000E-004 -1.650000000000000E-004 0.000000000000000E+000 2207.00000000000 5.553000000000000E-003 -1.308000000000000E-003 0.000000000000000E+000 502.800000000000 2.826700000000000E-002 -6.495000000000000E-003 0.000000000000000E+000 142.600000000000 0.106444000000000 -2.669100000000000E-002 0.000000000000000E+000 46.4700000000000 0.286814000000000 -7.369000000000001E-002 0.000000000000000E+000 16.7000000000000 0.448641000000000 -0.170776000000000 0.000000000000000E+000 6.35600000000000 0.264761000000000 -0.112327000000000 0.000000000000000E+000 1.31600000000000 1.533300000000000E-002 0.562814000000000 0.000000000000000E+000 0.389700000000000 -2.332000000000000E-003 0.568778000000000 1.00000000000000 4 2 22.6700000000000 4.487800000000000E-002 0.000000000000000E+000 4.97700000000000 0.235718000000000 0.000000000000000E+000 1.34700000000000 0.508521000000000 0.000000000000000E+000 0.347100000000000 0.458120000000000 1.00000000000000 1 1 1.64000000000000 1.00000000000000 1.00000000 1 2 1 1 H #2 0.000000000000000 0.000000000000000 -2.848873307941859 4 2 13.0100000000000 1.968500000000000E-002 0.000000000000000E+000 1.96200000000000 0.137977000000000 0.000000000000000E+000 0.444600000000000 0.478148000000000 0.000000000000000E+000 0.122000000000000 0.501240000000000 1.00000000000000 1 1 0.727000000000000 1.00000000000000 FINISH ******************************************************************************** ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. SPHERICAL HARMONICS ARE USED. INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. NUCLEAR REPULSION ENERGY : 3.0000000000 A.U. @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. @TWOEL-I, 1075 INTEGRALS OF SYMMETRY TYPE I I I I @TWOEL-I, 1590 INTEGRALS OF SYMMETRY TYPE I J I J @TWOEL-I, 1082 INTEGRALS OF SYMMETRY TYPE I I J J @TWOEL-I, 378 INTEGRALS OF SYMMETRY TYPE I J K L @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4125. @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. OMP_NUM_THREADS not specified; defaulting to 1 Running with 1 threads/proc --executable xvmol finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvmol2ja @GETMEM-I, Allocated 3814 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvmol2ja finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvscf There are 19 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 10 2 4 3 4 4 1 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: CXv Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 8) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 55509 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.003 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 3.000000000000000 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 1 -93.515684767919510 0.9046805994D+01 current occupation vector 3 1 1 0 3 1 1 0 2 -92.877680508369338 0.1125726338D+02 current occupation vector 4 0 1 0 4 0 1 0 3 -97.314942182798276 0.1125470218D+02 current occupation vector 3 1 1 0 3 1 1 0 4 -96.845783920740686 0.3640977306D+01 current occupation vector 4 0 1 0 4 0 1 0 5 -98.352335471003386 0.3168084019D+01 current occupation vector 3 1 1 0 3 1 1 0 6 -98.452643953138917 0.2866169941D+01 current occupation vector 3 1 1 0 3 1 1 0 7 -98.984330891705412 0.2503771749D+01 current occupation vector 3 1 1 0 3 1 1 0 8 -99.011203341889782 0.2331034094D+01 current occupation vector 3 1 1 0 3 1 1 0 9 -99.847641867431548 0.9501950692D+00 current occupation vector 3 1 1 0 3 1 1 0 10 -99.849552383845534 0.7879740241D-01 current occupation vector 3 1 1 0 3 1 1 0 11 -99.849750825005302 0.2260390938D-01 current occupation vector 3 1 1 0 3 1 1 0 12 -99.849792247177376 0.1010715092D-01 current occupation vector 3 1 1 0 3 1 1 0 13 -99.849794285465805 0.2269980595D-02 current occupation vector 3 1 1 0 3 1 1 0 14 -99.849794298586346 0.1672974620D-03 current occupation vector 3 1 1 0 3 1 1 0 15 -99.849794298786662 0.2929483662D-04 current occupation vector 3 1 1 0 3 1 1 0 16 -99.849794298790016 0.3796941766D-05 current occupation vector 3 1 1 0 3 1 1 0 17 -99.849794298790471 0.6589791146D-06 current occupation vector 3 1 1 0 3 1 1 0 18 -99.849794298790314 0.1581419122D-06 current occupation vector 3 1 1 0 3 1 1 0 19 -99.849794298790385 0.3096891543D-07 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. Density matrix saved to file den.dat total electron number: 10.0000000000000 E(SCF)= -99.849794298790428 0.2202870553D-08 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 2 @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1 @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 2 @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.2784079388 -715.0718335653 SG+ A1 (1) 2 2 -1.4789212563 -40.2434933228 SG+ A1 (1) 3 15 -0.5911301853 -16.0854701110 PI B2 (3) 4 11 -0.5911301852 -16.0854701099 PI B1 (2) 5 3 -0.5463315789 -14.8664380556 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 -0.0063583455 -0.1730193772 SG+ A1 (1) 7 5 0.5729787310 15.5915439298 SG+ A1 (1) 8 16 1.3195372410 35.9064337752 PI B2 (3) 9 12 1.3195372410 35.9064337756 PI B1 (2) 10 6 1.3902616571 37.8309429779 SG+ A1 (1) 11 17 1.5821081407 43.0513511963 PI B2 (3) 12 13 1.5821081407 43.0513511969 PI B1 (2) 13 7 1.6522442475 44.9598516896 SG+ A1 (1) 14 8 2.2807696734 62.0628980301 SG+ A1 (1) 15 18 4.0359958734 109.8250311110 PI B2 (3) 16 14 4.0359958734 109.8250311110 PI B1 (2) 17 19 4.0441148284 110.0459591105 DE A2 (4) 18 9 4.0441148284 110.0459591105 DE A1 (1) 19 10 4.1483991298 112.8836792177 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xvscf finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvtran @GETMEM-I, Allocated 3814 MB of main memory. Full RHF integral transformation Frozen-core orbitals requested within analytic derivative calculation Transformation of IIII integrals : 1 pass through the AO integral file was required. 1075 AO integrals were read. 1651 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 1082 AO integrals were read. 1275 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 1590 AO integrals were read. 1851 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 378 AO integrals were read. 480 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2784079 1 11 4.0441148 1 2 -1.4789213 1 12 4.1483991 1 3 -0.5463316 1 13 1.3195372 2 4 -0.5911302 2 14 1.5821081 2 5 -0.5911302 3 15 4.0359959 2 6 -0.0063583 1 16 1.3195372 3 7 0.5729787 1 17 1.5821081 3 8 1.3902617 1 18 4.0359959 3 9 1.6522442 1 19 4.0441148 4 10 2.2807697 1 ------------------------------------------------------------------------ -26.2784079388372 -1.47892125627161 -0.546331578850427 -0.591130185238984 -0.591130185282609 -6.358345500858209E-003 0.572978731018180 1.39026165710878 1.65224424751607 2.28076967340274 4.04411482844736 4.14839912981911 1.31953724100689 1.58210814070243 4.03599587336571 1.31953724099187 1.58210814068086 4.03599587336558 4.04411482844736 @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvtran finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xintprc @GETMEM-I, Allocated 3814 MB of main memory. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 1597 PPPH 2067 PPHH 729 PHPH 488 PHHH 327 HHHH 49 TOTAL 5257 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -99.849794298790 a.u. E2(AA) = -0.028144707276 a.u. E2(AB) = -0.174029345552 a.u. E2(TOT) = -0.230318760103 a.u. Total MP2 energy = -100.080113058893 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 6 6]-0.15152 [ 3 3 7 6] 0.03922 [ 3 3 6 7] 0.03922 [ 5 3 16 6]-0.02640 [ 3 5 6 16]-0.02640 [ 4 3 13 6]-0.02640 [ 3 4 6 13]-0.02640 [ 3 3 7 7]-0.02556 [ 4 4 14 14]-0.02535 [ 5 5 17 17]-0.02535 [ 4 3 14 6]-0.02346 [ 3 4 6 14]-0.02346 [ 5 3 17 6]-0.02346 [ 3 5 6 17]-0.02346 [ 4 4 14 13]-0.02133 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1388 symmetry allowed elements): 0.2386154271. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xintprc finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xint @GETMEM-I, Allocated 3814 MB of main memory. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xint finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2021-03-15 21:17:19 ************************* Executing minp... Reading input from MINP... Input file: iface=Cfour calc=CCSD dens=4 dboc=on cctol=12 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis= basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=12 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=on dendec=cholesky dens=4 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=cfour intalg=auto itol=16 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=256MB molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=13 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=12 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2021-03-15 21:17:20 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-15 21:17:20 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1.3 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2649 0.8892 Integer: 0.9458 Total: 1.2107 1.8350 ************************ 2021-03-15 21:17:20 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -99.849794298790 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.07525920 CPU time [min]: 0.004 Wall time [min]: 0.002 Iteration 1 CC energy: -100.08011306 Energy decrease: 0.23031876 ====================================================================== Norm of residual vector: 0.16508998 CPU time [min]: 0.005 Wall time [min]: 0.002 Iteration 2 CC energy: -100.07665148 Energy decrease: 0.00346157 ====================================================================== Norm of residual vector: 0.06392609 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 3 CC energy: -100.08715197 Energy decrease: 0.01050049 ====================================================================== Norm of residual vector: 0.02292783 CPU time [min]: 0.007 Wall time [min]: 0.003 Iteration 4 CC energy: -100.09137965 Energy decrease: 0.00422768 ====================================================================== Norm of residual vector: 0.00989934 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 5 CC energy: -100.09085998 Energy decrease: 0.00051967 ====================================================================== Norm of residual vector: 0.00219458 CPU time [min]: 0.009 Wall time [min]: 0.004 Iteration 6 CC energy: -100.09090876 Energy decrease: 0.00004878 ====================================================================== Norm of residual vector: 0.00061275 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 7 CC energy: -100.09089346 Energy decrease: 0.00001530 ====================================================================== Norm of residual vector: 0.00017599 CPU time [min]: 0.011 Wall time [min]: 0.005 Iteration 8 CC energy: -100.09088460 Energy decrease: 0.00000886 ====================================================================== Norm of residual vector: 0.00003626 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 9 CC energy: -100.09088608 Energy decrease: 0.00000148 ====================================================================== Norm of residual vector: 0.00000894 CPU time [min]: 0.013 Wall time [min]: 0.006 Iteration 10 CC energy: -100.09088608 Energy decrease: 1.3391E-09 ====================================================================== Norm of residual vector: 0.00000200 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 11 CC energy: -100.09088603 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000052 CPU time [min]: 0.015 Wall time [min]: 0.007 Iteration 12 CC energy: -100.09088605 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000011 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 13 CC energy: -100.09088606 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.017 Wall time [min]: 0.008 Iteration 14 CC energy: -100.09088605 Energy decrease: 1.5828E-09 ====================================================================== Norm of residual vector: 4.3016E-09 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 15 CC energy: -100.09088605 Energy decrease: 1.5977E-10 ====================================================================== Norm of residual vector: 9.8081E-10 CPU time [min]: 0.019 Wall time [min]: 0.009 Iteration 16 CC energy: -100.09088605 Energy decrease: 8.3645E-11 ====================================================================== Norm of residual vector: 2.4700E-10 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 17 CC energy: -100.09088605 Energy decrease: 6.8212E-13 ====================================================================== Norm of residual vector: 5.1489E-11 CPU time [min]: 0.021 Wall time [min]: 0.010 Iteration 18 CC energy: -100.09088605 Energy decrease: 3.6522E-12 ====================================================================== Norm of residual vector: 1.0141E-11 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 19 CC energy: -100.09088605 Energy decrease: 7.9581E-13 ====================================================================== Norm of residual vector: 2.2873E-12 CPU time [min]: 0.023 Wall time [min]: 0.011 Iteration 20 CC energy: -100.09088605 Energy decrease: 5.6843E-14 ====================================================================== Norm of residual vector: 4.4641E-13 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 21 CC energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 21 steps. Final results: Total CCSD energy [au]: -100.090886054325 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.07557415 CPU time [min]: 0.026 Wall time [min]: 0.013 Iteration 1 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.39835845 CPU time [min]: 0.027 Wall time [min]: 0.014 Iteration 2 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.14480617 CPU time [min]: 0.029 Wall time [min]: 0.014 Iteration 3 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02730348 CPU time [min]: 0.031 Wall time [min]: 0.015 Iteration 4 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00971226 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 5 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00199507 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 6 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00043348 CPU time [min]: 0.036 Wall time [min]: 0.018 Iteration 7 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00011414 CPU time [min]: 0.037 Wall time [min]: 0.019 Iteration 8 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002422 CPU time [min]: 0.039 Wall time [min]: 0.019 Iteration 9 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000562 CPU time [min]: 0.041 Wall time [min]: 0.020 Iteration 10 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000130 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 11 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000032 CPU time [min]: 0.044 Wall time [min]: 0.022 Iteration 12 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000008 CPU time [min]: 0.046 Wall time [min]: 0.023 Iteration 13 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.047 Wall time [min]: 0.024 Iteration 14 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.7280E-09 CPU time [min]: 0.049 Wall time [min]: 0.025 Iteration 15 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 5.6589E-10 CPU time [min]: 0.051 Wall time [min]: 0.025 Iteration 16 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0614E-10 CPU time [min]: 0.053 Wall time [min]: 0.026 Iteration 17 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.0033E-11 CPU time [min]: 0.054 Wall time [min]: 0.027 Iteration 18 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.6911E-12 CPU time [min]: 0.056 Wall time [min]: 0.028 Iteration 19 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0038E-12 CPU time [min]: 0.058 Wall time [min]: 0.029 Iteration 20 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.4636E-13 CPU time [min]: 0.059 Wall time [min]: 0.030 Iteration 21 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 21 steps. Final results: Total CCSD energy [au]: -100.090886054325 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: -100.090886054325 ************************ 2021-03-15 21:17:22 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.76 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xdens @GETMEM-I, Allocated 3814 MB of main memory. CCSD density and intermediates are calculated. Unrelaxed density for DBOC is calculated The perturbed orbitals are chosen canonical. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 sort for dboc ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 2.00000 1.98801 1.97957 1.97957 1.85061 0.14619 0.01464 0.01464 0.00806 0.00358 0.00290 0.00290 0.00288 0.00283 0.00283 0.00040 0.00017 0.00017 0.00005 Trace of density matrix : 10.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xdens finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Integrals for DBOC will be evaluated First contribution to E(DBOC): 3.89117 cm-1 Second contribution to E(DBOC): -675.53593 cm-1 Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Evaluation of 2e integral derivatives required 0.03 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.09 seconds. --executable xvdint finished with status 0 in 0.12 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xcphf @GETMEM-I, Allocated 3814 MB of main memory. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT hessian and dipole derivatives. irreducible representation Nr. 1 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 2 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 3 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 4 # geometric perturbations 0 # electric field perturbations 0 There are 3 perturbations within irrep 1. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 There are 3 perturbations within irrep 2. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] (U[ij] element of 0.14349D+01 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] (U[ij] element of -0.14349D+01 is above threshold) There are 3 perturbations within irrep 3. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] (U[ij] element of 0.14349D+01 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] (U[ij] element of -0.14349D+01 is above threshold) SCF static dipole polarizability -------------------------------- Ex Ey Ez Ex 1.328290 0.000000 0.000000 Ey 0.000000 1.328290 0.000000 Ez 0.000000 0.000000 17.870665 Diagonal Born-Oppenheimer Correction ------------------------------------ HF-SCF 1-el contribution to DBOC is : 51.301335 cm-1 Correlated 1-el contribtion to DBOC is: -2.763641 cm-1 HF-SCF 2-el contribution to DBOC is : -107.444045 cm-1 Correlated 2-el contribtion to DBOC is: 10.310424 cm-1 There are 4 special pairs. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xcphf finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 897 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5302 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 847 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 3782 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 1288 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 7564 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 284 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2244 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 1) ABSPERT 1 1 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 1 1 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2021-03-15 21:17:22 ************************* Executing minp... Reading input from MINP... Input file: iface=Cfour calc=CCSD dens=4 dboc=on cctol=12 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis= basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=12 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=on dendec=cholesky dens=4 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=cfour intalg=auto itol=16 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=256MB molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=13 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=12 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2021-03-15 21:17:23 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-15 21:17:23 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 1 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 26 Number of 1 -fold excitations: 1184 Number of 2 -fold excitations: 22464 Total number of configurations: 23674 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 978.0 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 6850.6343 6850.6343 Integer: 0.9777 Total: 6851.6120 6851.6120 ************************ 2021-03-15 21:17:23 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 72 Number of restricted diagrams in T^2 equations: 275 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.1939E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 1995 Number of intermediates to be stored: 560 Length of intermediate file (Mbytes): 2.2 ************************ 2021-03-15 21:17:24 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Number of active particles: 14 Number of active holes: 0 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 1 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 7.8 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.0576 0.8073 Integer: 4.5092 Total: 4.5668 5.3165 ************************ 2021-03-15 21:17:25 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.8 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Number of active particles: 14 Number of active holes: 0 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 1 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 7.8 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.913020203595 Calculation of MP denominators... Correlation energy [au]: -0.24109176 forrtl: severe (36): attempt to access non-existent record, unit 62, file /scratch/lorenzo/bodc/0019/fort.62 Image PC Routine Line Source mrcc 00000000015FE75B Unknown Unknown Unknown mrcc 0000000001623742 Unknown Unknown Unknown mrcc 00000000016216F0 Unknown Unknown Unknown mrcc 00000000004F463C Unknown Unknown Unknown mrcc 0000000000477240 Unknown Unknown Unknown mrcc 00000000004759BB Unknown Unknown Unknown mrcc 00000000004328C4 Unknown Unknown Unknown mrcc 0000000000406253 Unknown Unknown Unknown mrcc 0000000000400DE2 Unknown Unknown Unknown mrcc 00000000016D49F9 Unknown Unknown Unknown mrcc 0000000000400CBA Unknown Unknown Unknown Fatal error in exec mrcc. Program will stop. ************************ 2021-03-15 21:17:25 ************************* Error at the termination of mrcc. ********************************************************************** --executable dmrcc finished with status 256 in 2.51 seconds (walltime). This computation required 5.98 seconds (walltime).