--invoking executable-- /home/djw572/xcode/cfour_v2_intel/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 Texas at Austin Universitaet Mainz Austin, TX 78712, USA D-55099 Mainz, Germany Version 2.00beta fl210.local Tue Nov 21 07:04:48 AEST 2017 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** HF ccsd(t)-AE/aug-cc-pcvqz geom; H F 1 r1 r1 = 0.9172360546 *CFOUR(CHARGE=0,MULT=1 CALC=CCSDTQP REFERENCE=RHF BASIS=DZP CC_PROG=MRCC ! OCCUPATION=14-7 ! ABCDTYPE=AOBASIS SCF_DAMPING=500 SCF_EXPSTART=20 SCF_CONV=8,CC_CONV=7 PROP=NMR GIAO=ON TREAT_PERTURBATION=SEQUENTIAL FROZEN_CORE=OFF MEMORY=100 MEM_UNITS=GB) ******************************************************************************** @GTFLGS-W, Keyword ! OCCUPATION not known and is ignored. @GTFLGS-W, Keyword ! ABCDTYPE not known and is ignored. ------------------------------------------------------------------- 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_STEPSIZ ICUBST 50000 x 10-6 ANH_SYMMETR IANHSM ABELIAN [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** BASIS IBASIS DZP [ 11] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CCSDTQP [ 47] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 7 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_MAXCYC ICCCYC 50 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 INTERNAL [ 0] *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles CUBIC ICUBIC OFF [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** DBOC IDBOC OFF [ 0] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** 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] *** 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] *** ESTATE_CONV IEXTOL 10D- 5 *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** ESTATE_LOCK IESLOC ON [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_PROP IEXPRP OFF [ 0] *** EVAL_HESS IRECAL 0 # of cyc. EXCITATION IEXCIT 0 *** EXCITE IEXCIT NONE [ 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 OFF [ 0] *** FROZEN_VIRT IFROVI OFF [ 0] *** 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 ON [ 0] *** 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 ON [ 1] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 7 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 50 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ ********* words MEM_UNIT IMEMU GB [ 3] *** MRCC IMRCCC OFF [ 0] *** MULTIPLICTY IMULTP 1 *** 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] *** ORBITALS IORBTP STANDARD [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_INT IPINTS ON [ 1] *** PARA_PRINT IPPRIN 0 *** PERT_ORB IPTORB STANDARD [ 0] *** POINTS IGRDFD 0 *** PRINT IPRNT 0 *** PROPS IPROPS NMR [ 3] *** PROP_INTEGR IINTYP INTERNAL [ 0] *** PSI IPSI OFF [ 0] *** QUARTIC IQUART OFF [ 0] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** RDO IRDOFM ON [ 1] *** 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 500 x 10-3 SCF_EXPORDE IRPPOR 6 *** SCF_EXPSTAR IRPPLS 20 *** SCF_EXTRAPO IRPP ON [ 1] *** SCF_MAXCYC ISCFCY 150 cycles SCF_NOSTOP ISCFST OFF [ 0] *** SCF_PRINT ISCFPR 0 *** SD_FIELD IFINSD 0 x 10-6 SEQUENCE ISEQUE OFF [ 0] *** 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] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** SYMMETRY ISYM ON [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** T3_EXTRAPOL IT3EXT 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 USE [ 0] *** TREAT_PERT ITREAT SEQUENTIAL [ 1] *** UIJ_THRESHO IUIJTH 1 *** UNITS IUNITS ANGSTROM [ 0] *** UNOS IUNOS OFF [ 0] *** UPDATE_HESS IHUPDT ON [ 1] *** VIBPHASE ISETPH STANDARD [ 0] *** VIBRATION IVIB NO [ 0] *** 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 ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : HF ccsd(t)-AE/aug-cc-pcvqz geom; There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- H F 1 r1 *Initial values for internal coordinates* Name Value r1 0.9172360546 -------------------------------------------------------------------------------- 1 H 1 1.00783 2 F 9 18.99840 factor: 60.1997200000000 Rotational constants (in cm-1): 20.9361729023 20.9361729023 Rotational constants (in MHz): 627650.7614822766 627650.7614822766 ******************************************************************************** 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 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 5.192331762489355 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: r1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. r1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- H 1 -0.00000000 0.00000000 1.64600806 F 9 0.00000000 0.00000000 -0.08731724 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) H F [ 1] [ 2] H [ 1] 0.00000 F [ 2] 0.91724 0.00000 Rotational constants (in cm-1): 20.9361729023 0.0000000000 Rotational constants (in MHz): 627650.7614822766 0.0000000000 @GTFLGS-W, Keyword ! OCCUPATION not known and is ignored. @GTFLGS-W, Keyword ! ABCDTYPE not known and is ignored. There are 20 basis functions. @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.11 seconds. --executable xjoda finished with status 0 in 0.12 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/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) *** HF ccsd(t)-AE/aug-cc-pcvqz geom; 2 2 X Y 0.10E-08 0 0 9999.00 3.00 1.00000000 1 2 1 1 H #1 -0.000000000000000 0.000000000000000 1.646008058331236 4 2 19.2406000000000 3.282800000000000E-002 0.000000000000000E+000 2.89920000000000 0.231208000000000 0.000000000000000E+000 0.653400000000000 0.817238000000000 0.000000000000000E+000 0.177600000000000 0.000000000000000E+000 1.00000000000000 1 1 0.700000000000000 1.00000000000000 9.00000000 1 3 1 1 1 F #2 0.000000000000000 0.000000000000000 -0.087317239758950 9 4 9994.79003910000 2.017000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1506.03002930000 1.529500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 350.269012500000 7.310999999999999E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 104.053001400000 0.246420000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 34.8432007000000 0.612593000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.36880020000000 0.242489000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 12.2164001000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 1.20780000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.363400000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 2 44.3554993000000 2.086800000000000E-002 0.000000000000000E+000 10.0819998000000 0.130092000000000 0.000000000000000E+000 2.99589990000000 0.396219000000000 0.000000000000000E+000 0.938300000000000 0.620368000000000 0.000000000000000E+000 0.273300000000000 0.000000000000000E+000 1.00000000000000 1 1 1.58000000000000 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 : 5.1923317625 a.u. required memory for a1 array 5013379 words required memory for a2 array 2046235 words @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals (CPU/WALL): 0.01/ 0.01 seconds. @TWOEL-I, 1498 integrals of symmetry type I I I I @TWOEL-I, 1874 integrals of symmetry type I J I J @TWOEL-I, 1270 integrals of symmetry type I I J J @TWOEL-I, 414 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 5056. @MOLECU-I, Two electron integrals (CPU/WALL): 0.01/ 0.01 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xvmol finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/bin/xvmol2ja @GETMEM-I, Allocated 95367 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.00 seconds. --executable xvmol2ja finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/bin/xvscf There are 20 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 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: 20 DIIS order: 6 Memory information: 56309 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 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 5.192331762489354 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 1 -60.391651285221734 0.3073801243D+01 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 2 -82.194607930937551 0.9470019553D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 3 -91.207728482809316 0.6260101915D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 4 -95.606757423202794 0.6754681504D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 5 -97.819255834729532 0.4316015550D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 6 -98.930874804037217 0.2386441522D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 7 -99.488264259193627 0.1261941236D+00 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 8 -99.767417277247134 0.6645730947D-01 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 9 -99.907126599290166 0.4119090505D-01 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 10 -99.977035308112349 0.2055596240D-01 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 11 -100.012003698143772 0.1019468163D-01 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 12 -100.029491406532486 0.5103748278D-02 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 13 -100.038236138802148 0.2557846935D-02 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 14 -100.042608724944017 0.1278216259D-02 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 15 -100.044795073004252 0.6391235051D-03 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 16 -100.045888260780828 0.3195828900D-03 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 17 -100.046434858105883 0.1597933120D-03 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 18 -100.046708157627748 0.7989658110D-04 current occupation vector 3 1 1 0 3 1 1 0 applying damping factor of 0.500000000000000 19 -100.046844807603534 0.3994819244D-04 current occupation vector 3 1 1 0 3 1 1 0 20 -100.046981457722552 0.1997409760D-04 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. Density matrix saved to file den.dat total electron number: 9.99999999999999 E(SCF)= -100.046981457722595 0.7316813821D-11 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 @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 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.2872746600 -715.3131203442 SG+ A1 (1) 2 2 -1.5912255279 -43.2994485821 SG+ A1 (1) 3 3 -0.7585729013 -20.6418183729 SG+ A1 (1) 4 12 -0.6405293829 -17.4296908860 PI B1 (2) 5 16 -0.6405293829 -17.4296908860 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.2247866268 6.1167551804 SG+ A1 (1) 7 5 0.9877632510 26.8784049457 SG+ A1 (1) 8 13 1.0595386943 28.8315140828 PI B1 (2) 9 17 1.0595386943 28.8315140828 PI B2 (3) 10 6 1.1518264013 31.3427902985 SG+ A1 (1) 11 18 1.5092503543 41.0687906712 PI B2 (3) 12 14 1.5092503543 41.0687906712 PI B1 (2) 13 7 1.8713236914 50.9213072173 SG+ A1 (1) 14 8 2.4299031896 66.1210283372 SG+ A1 (1) 15 9 3.8647548443 105.1653274375 DE A1 (1) 16 20 3.8647548443 105.1653274375 DE A2 (4) 17 15 4.1438868355 112.7608951863 PI B1 (2) 18 19 4.1438868355 112.7608951863 PI B2 (3) 19 10 4.7624454551 129.5927311984 SG+ A1 (1) 20 11 55.0363475384 1497.6151768942 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvscf finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/bin/xvtran @GETMEM-I, Allocated 95367 MB of main memory. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 1498 AO integrals were read. 1866 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 1270 AO integrals were read. 1504 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 1874 AO integrals were read. 2192 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 414 AO integrals were read. 512 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2872747 1 11 3.8647548 1 2 -1.5912255 1 12 4.7624455 1 3 -0.7585729 1 13 55.0363475 1 4 -0.6405294 2 14 1.0595387 2 5 -0.6405294 3 15 1.5092504 2 6 0.2247866 1 16 4.1438868 2 7 0.9877633 1 17 1.0595387 3 8 1.1518264 1 18 1.5092504 3 9 1.8713237 1 19 4.1438868 3 10 2.4299032 1 20 3.8647548 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.00 seconds. --executable xvtran finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/bin/xintprc @GETMEM-I, Allocated 95367 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 1938 PPPH 2389 PPHH 809 PHPH 541 PHHH 348 HHHH 49 TOTAL 6074 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -100.046981457723 a.u. E2(AA) = -0.025649912697 a.u. E2(AB) = -0.156653458065 a.u. E2(TOT) = -0.207953283458 a.u. Total MP2 energy = -100.254934741181 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 14 14]-0.04616 [ 5 5 17 17]-0.04616 [ 3 3 7 7]-0.03754 [ 4 5 14 17]-0.03657 [ 5 4 17 14]-0.03657 [ 4 3 14 7]-0.02816 [ 3 4 7 14]-0.02816 [ 5 3 17 7]-0.02816 [ 3 5 7 17]-0.02816 [ 3 3 6 6]-0.02783 [ 3 3 7 6]-0.02492 [ 3 3 6 7]-0.02492 [ 3 3 8 8]-0.02068 [ 4 2 14 9] 0.02066 [ 2 4 9 14] 0.02066 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1629 symmetry allowed elements): 0.1763252986. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xintprc finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/djw572/xcode/cfour_v2_intel/bin/xint @GETMEM-I, Allocated 95367 MB of main memory. itot is 0 using new mrcc fort.57 fort.56 5 1 0 0 1 4 0 1 0 1 1 1 0 0 0 7 0 0 0.00000 0 95367 0 0 ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag, CS ,spatial, HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xint finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/djw572/xcode/mrcc_2017sept_intel_omp/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, and Bence Hegely 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: Sept 25, 2017 ************************ 2017-11-21 07:04:48 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 54 Number of diagrams in T^4 equations: 80 Number of diagrams in T^5 equations: 99 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: 7.7492E+10 Probable CPU time per iteration step (hours): 0.77 Required memory (Mbytes): 128.4 Number of intermediates: 1721 Number of intermediates to be stored: 531 Length of intermediate file (Mbytes): 742.7 ************************ 2017-11-21 07:04:48 ************************* Executing xmrcc... ********************************************************************** CC( 5 ) calculation Allocation of 128.4 Mbytes of memory... Number of spinorbitals: 40 Number of alpha electrons: 5 Number of beta electrons: 5 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 60 Number of 2 -fold excitations: 2191 Number of 3 -fold excitations: 42376 Number of 4 -fold excitations: 450134 Number of 5 -fold excitations: 2648616 Total number of configurations: 3143378 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 297.3 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 135.6718 135.6718 Integer: 7.8043 Total: 143.4761 143.4761 ************************ 2017-11-21 07:04:51 ************************* Executing mrcc... ********************************************************************** CCSDTQP analytic second derivative calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 135.7 Mbytes of memory... Number of spinorbitals: 40 Number of alpha electrons: 5 Number of beta electrons: 5 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 60 Number of 2-fold excitations: 2191 Number of 3-fold excitations: 42376 Number of 4-fold excitations: 450134 Number of 5-fold excitations: 2648616 Total number of determinants: 3143378 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 297.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -100.046981457723 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.72115631 CPU time [min]: 3.643 Wall time [min]: 0.463 Iteration 1 CC energy: -100.25666931 Energy decrease: 0.20968786 ====================================================================== Norm of residual vector: 0.19911643 CPU time [min]: 7.218 Wall time [min]: 0.913 Iteration 2 CC energy: -100.25814192 Energy decrease: 0.00147260 ====================================================================== Norm of residual vector: 0.05635398 CPU time [min]: 10.903 Wall time [min]: 1.376 Iteration 3 CC energy: -100.26376397 Energy decrease: 0.00562205 ====================================================================== Norm of residual vector: 0.01738082 CPU time [min]: 14.609 Wall time [min]: 1.843 Iteration 4 CC energy: -100.26493307 Energy decrease: 0.00116910 ====================================================================== Norm of residual vector: 0.00507749 CPU time [min]: 18.342 Wall time [min]: 2.312 Iteration 5 CC energy: -100.26491338 Energy decrease: 0.00001968 ====================================================================== Norm of residual vector: 0.00208483 CPU time [min]: 22.099 Wall time [min]: 2.785 Iteration 6 CC energy: -100.26488597 Energy decrease: 0.00002742 ====================================================================== Norm of residual vector: 0.00049443 CPU time [min]: 25.879 Wall time [min]: 3.260 Iteration 7 CC energy: -100.26489161 Energy decrease: 0.00000564 ====================================================================== Norm of residual vector: 0.00020050 CPU time [min]: 29.683 Wall time [min]: 3.739 Iteration 8 CC energy: -100.26489261 Energy decrease: 0.00000100 ====================================================================== Norm of residual vector: 0.00005373 CPU time [min]: 33.513 Wall time [min]: 4.220 Iteration 9 CC energy: -100.26489194 Energy decrease: 0.00000067 ====================================================================== Norm of residual vector: 0.00001604 CPU time [min]: 37.366 Wall time [min]: 4.705 Iteration 10 CC energy: -100.26489192 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000538 CPU time [min]: 41.244 Wall time [min]: 5.193 Iteration 11 CC energy: -100.26489196 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000168 CPU time [min]: 45.145 Wall time [min]: 5.683 Iteration 12 CC energy: -100.26489195 Energy decrease: 4.9317E-09 ====================================================================== Norm of residual vector: 0.00000058 CPU time [min]: 49.070 Wall time [min]: 6.177 Iteration 13 CC energy: -100.26489195 Energy decrease: 2.8811E-09 ====================================================================== Norm of residual vector: 0.00000014 CPU time [min]: 53.018 Wall time [min]: 6.673 Iteration 14 CC energy: -100.26489195 Energy decrease: 1.4379E-09 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 56.611 Wall time [min]: 7.125 Iteration 15 CC energy: -100.26489195 Energy decrease: 3.0809E-10 ====================================================================== Iteration has converged in 15 steps. Final results: Total CCSDTQP energy [au]: -100.264891949471 Total MP2 energy [au]: -100.256669313225 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== forrtl: severe (174): SIGSEGV, segmentation fault occurred Fatal error in mrcc. Program will stop. ************************ 2017-11-21 07:12:49 ************************* Error at the termination of mrcc. ********************************************************************** --executable dmrcc finished with status 256 in 481.59 seconds (walltime). This computation required 481.80 seconds (walltime).