--invoking executable-- /home/nike/cfour_v2.00beta/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 wob142 Tue Aug 30 18:30:06 EDT 2016 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** TITLE O O 1 r1 O 2 r2 1 theta r1=2.28188 r2=3.75 theta=116.8 *ACES2(CALC=CI(n) EXCITATION=4 CC_PROG=MRCC cctol=5 CC_MAXCYC=999 REFERENCE=RHF MULT=1 ABCDTYPE=STANDARD MEM=95 MEM_UNIT=GB BASIS=SPECIAL) O:aug-cc-pVDZ O:aug-cc-pVDZ O:aug-cc-pVDZ ******************************************************************************** @GTFLGS-W, Keyword cctol 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 SPECIAL [ 0] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CI(n) [ 50] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 7 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_MAXCYC ICCCYC 999 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 ZERO [ 0] *** 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 4 *** 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 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 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 OFF [ 0] *** 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 OFF [ 0] *** REFERENCE IREFNC RHF [ 0] *** RELATIVIST IRELAT OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** 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- 7 *** 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 *** 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 SIMULTANEOUS [ 0] *** 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 ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : TITLE There are 3 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) -------------------------------------------------------------------------------- O O 1 r1 O 2 r2 1 theta *Initial values for internal coordinates* Name Value r1 2.2818800000 r2 3.7500000000 theta 116.8000000000 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 O 8 15.99491 3 O 8 15.99491 factor: 60.1997200000000 Rotational constants (in cm-1): 0.0683556207 0.0751058657 0.7605513676 Rotational constants (in MHz): 2049.2502420790 2251.6175246047 22800.7595880920 ******************************************************************************** The full molecular point group is C s . The largest Abelian subgroup of the full molecular point group is C s . The computational point group is C s . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 30.392626549921296 a.u. *There are 3 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 3 parameters can have non-zero derivatives within the totally symmetric subspace: theta[ 3] r2 [ 2] r1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. theta[ 3] r2 [ 2] r1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 -4.30055658 1.21354211 0.00000000 O 8 -1.19408025 -1.77715391 0.00000000 O 8 5.49463683 0.56361180 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O O O [ 1] [ 2] [ 3] O [ 1] 0.00000 O [ 2] 2.28188 0.00000 O [ 3] 5.19479 3.75000 0.00000 Rotational constants (in cm-1): 0.7605513676 0.0751058657 0.0683556207 Rotational constants (in MHz): 22800.7595880921 2251.6175246047 2049.2502420790 @GTFLGS-W, Keyword cctol not known and is ignored. There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 1.00 seconds. --executable xjoda finished with status 0 in 1.07 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/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) *** TITLE 3 1 Z 0.10E-08 0 0 9999.00 3.00 8.00000000 1 3 1 1 1 O #1 -4.300556576081341 1.213542110507504 0.000000000000001 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 -2.585000000000000E-003 0.572759000000000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.460531000000000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 -1.194080249069663 -1.777153905757878 -0.000000000000002 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 -2.585000000000000E-003 0.572759000000000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.460531000000000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #3 5.494636825151005 0.563611795250374 0.000000000000001 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 -2.585000000000000E-003 0.572759000000000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.460531000000000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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 : 30.3926265499 a.u. required memory for a1 array 5022064 words required memory for a2 array 2070308 words @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals (CPU/WALL): 0.01/ 0.02 seconds. @TWOEL-I, 664445 integrals of symmetry type I I I I @TWOEL-I, 446018 integrals of symmetry type I J I J @TWOEL-I, 245281 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 1355744. @MOLECU-I, Two electron integrals (CPU/WALL): 0.41/ 0.53 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.75 seconds. --executable xvmol finished with status 0 in 0.83 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/bin/xvmol2ja @GETMEM-I, Allocated 90599 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.05 seconds. --executable xvmol2ja finished with status 0 in 0.14 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/bin/xvscf There are 69 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 48 2 21 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C s Computational point group: C s Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 7) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 10 2 Beta population by irrep: 10 2 Memory information: 242942 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.002 seconds. starting vectors read from OLDMOS total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 -224.016844562693990 0.0000000000D+00 current occupation vector 10 2 10 2 E(SCF)= -224.016844562693791 0.5791513102D-11 current occupation vector 10 2 10 2 SCF has converged. Density matrix saved to file den.dat total electron number: 24.0000000000001 E(SCF)= -224.016844562693848 0.3674394122D-11 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 0 @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 1 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.7575845488 -564.8426003251 A' A' (1) 2 2 -20.7206788985 -563.8383465095 A' A' (1) 3 3 -20.7072492346 -563.4729067706 A' A' (1) 4 4 -1.3064888115 -35.5513685052 A' A' (1) 5 5 -1.2672820327 -34.4844977985 A' A' (1) 6 6 -1.2495775313 -34.0027338163 A' A' (1) 7 7 -0.6211657195 -16.9027788093 A' A' (1) 8 8 -0.6182891486 -16.8245033349 A' A' (1) 9 49 -0.5857686663 -15.9395760091 A'' A'' (2) 10 9 -0.5856881905 -15.9373861502 A' A' (1) 11 50 -0.5716960308 -15.5566401227 A'' A'' (2) 12 10 -0.5688843047 -15.4801291652 A' A' (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 13 51 -0.0491926072 -1.3385989161 A'' A'' (2) 14 11 -0.0243024941 -0.6613044945 A' A' (1) 15 12 0.0035477696 0.0965397216 A' A' (1) 16 13 0.1525410726 4.1508536755 A' A' (1) 17 14 0.1687012376 4.5905941273 A' A' (1) 18 15 0.1760147462 4.7896048172 A' A' (1) 19 52 0.1831670066 4.9842277206 A'' A'' (2) 20 16 0.1999651632 5.4413288073 A' A' (1) 21 53 0.2113791147 5.7519182212 A'' A'' (2) 22 17 0.2143412546 5.8325221459 A' A' (1) 23 18 0.2493108545 6.7840933509 A' A' (1) 24 54 0.2518869209 6.8541916825 A'' A'' (2) 25 19 0.2831240270 7.7041965674 A' A' (1) 26 20 0.3347284350 9.1084239204 A' A' (1) 27 21 0.3913282113 10.6485821571 A' A' (1) 28 55 0.8305932914 22.6015928494 A'' A'' (2) 29 22 0.8439279482 22.9644473133 A' A' (1) 30 23 0.9013713331 24.5275613094 A' A' (1) 31 56 0.9066607905 24.6714947646 A'' A'' (2) 32 24 0.9538538716 25.9556838087 A' A' (1) 33 57 0.9541959539 25.9649923409 A'' A'' (2) 34 25 0.9714816321 26.4353595639 A' A' (1) 35 58 0.9721721896 26.4541505902 A'' A'' (2) 36 26 0.9727129583 26.4688656544 A' A' (1) 37 27 0.9885418226 26.8995909574 A' A' (1) 38 59 1.0084332513 27.4408642564 A'' A'' (2) 39 28 1.0229213054 27.8351042597 A' A' (1) 40 29 1.1364997742 30.9257315663 A' A' (1) 41 60 1.1600621434 31.5668962374 A'' A'' (2) 42 30 1.1710355385 31.8654975049 A' A' (1) 43 31 1.2848284933 34.9619612747 A' A' (1) 44 32 1.2923995154 35.1679792627 A' A' (1) 45 61 1.2969378188 35.2914727765 A'' A'' (2) 46 62 1.3166872353 35.8288817296 A'' A'' (2) 47 33 1.3212393134 35.9527500750 A' A' (1) 48 34 1.3618797320 37.0586321037 A' A' (1) 49 63 1.3997689492 38.0896501368 A'' A'' (2) 50 35 1.4108177782 38.3903040630 A' A' (1) 51 36 1.7145165783 46.6543686771 A' A' (1) 52 37 1.7480351967 47.5664566675 A' A' (1) 53 38 1.8265360926 49.7025746768 A' A' (1) 54 39 2.1897470335 59.5860469956 A' A' (1) 55 40 3.4288748683 93.3044301099 A' A' (1) 56 64 3.4361103123 93.5013165545 A'' A'' (2) 57 65 3.4377228965 93.5451972015 A'' A'' (2) 58 41 3.4568298444 94.0651236948 A' A' (1) 59 42 3.4710817771 94.4529385071 A' A' (1) 60 66 3.4726181846 94.4947462794 A'' A'' (2) 61 43 3.5017345896 95.2870439506 A' A' (1) 62 67 3.5114232186 95.5506849551 A'' A'' (2) 63 44 3.5117421381 95.5593631949 A' A' (1) 64 68 3.5339256206 96.1630064533 A'' A'' (2) 65 45 3.5356527526 96.2100041038 A' A' (1) 66 69 3.5976745576 97.8977032437 A'' A'' (2) 67 46 3.6173407955 98.4328487936 A' A' (1) 68 47 3.6522880582 99.3838121708 A' A' (1) 69 48 3.6774768638 100.0692344285 A' A' (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.55 seconds. --executable xvscf finished with status 0 in 0.61 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/bin/xvtran @GETMEM-I, Allocated 90599 MB of main memory. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 664445 AO integrals were read. 718872 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 245281 AO integrals were read. 271656 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 446018 AO integrals were read. 508536 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.7575845 1 36 1.3618797 1 2 -20.7206789 1 37 1.4108178 1 3 -20.7072492 1 38 1.7145166 1 4 -1.3064888 1 39 1.7480352 1 5 -1.2672820 1 40 1.8265361 1 6 -1.2495775 1 41 2.1897470 1 7 -0.6211657 1 42 3.4288749 1 8 -0.6182891 1 43 3.4568298 1 9 -0.5856882 1 44 3.4710818 1 10 -0.5688843 1 45 3.5017346 1 11 -0.5857687 2 46 3.5117421 1 12 -0.5716960 2 47 3.5356528 1 13 -0.0243025 1 48 3.6173408 1 14 0.0035478 1 49 3.6522881 1 15 0.1525411 1 50 3.6774769 1 16 0.1687012 1 51 -0.0491926 2 17 0.1760147 1 52 0.1831670 2 18 0.1999652 1 53 0.2113791 2 19 0.2143413 1 54 0.2518869 2 20 0.2493109 1 55 0.8305933 2 21 0.2831240 1 56 0.9066608 2 22 0.3347284 1 57 0.9541960 2 23 0.3913282 1 58 0.9721722 2 24 0.8439279 1 59 1.0084333 2 25 0.9013713 1 60 1.1600621 2 26 0.9538539 1 61 1.2969378 2 27 0.9714816 1 62 1.3166872 2 28 0.9727130 1 63 1.3997689 2 29 0.9885418 1 64 3.4361103 2 30 1.0229213 1 65 3.4377229 2 31 1.1364998 1 66 3.4726182 2 32 1.1710355 1 67 3.5114232 2 33 1.2848285 1 68 3.5339256 2 34 1.2923995 1 69 3.5976746 2 35 1.3212393 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time (CPU/WALL): 1.24/ 1.41 seconds. --executable xvtran finished with status 0 in 1.48 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/bin/xintprc @GETMEM-I, Allocated 90599 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 694849 PPPH 581210 PPHH 123082 PHPH 68438 PHHH 29564 HHHH 1921 TOTAL 1499064 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -224.016844562694 a.u. E2(AA) = -0.038842635189 a.u. E2(AB) = -0.321144287258 a.u. E2(TOT) = -0.398829557635 a.u. Total MP2 energy = -224.415674120329 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 5 13 13]-0.04715 [ 4 4 51 51]-0.04307 [ 6 6 14 14]-0.04236 [ 11 11 62 62]-0.03218 [ 9 9 35 35]-0.03098 [ 8 8 51 51]-0.02721 [ 11 11 13 13]-0.02702 [ 9 9 13 13]-0.02700 [ 12 12 14 14]-0.02664 [ 7 7 51 51]-0.02600 [ 10 10 14 14]-0.02538 [ 11 9 62 35]-0.02441 [ 9 11 35 62]-0.02441 [ 11 5 57 13]-0.01859 [ 5 11 13 57]-0.01859 ----------------------------------------------------------------------------- Norm of T2AB vector ( 245480 symmetry allowed elements): 0.2911292509. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 1.61 seconds. --executable xintprc finished with status 0 in 1.69 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.00beta/bin/xint @GETMEM-I, Allocated 90599 MB of main memory. itot is 0 using new mrcc fort.57 fort.56 4 1 0 0 0 0 0 1 0 1 1 1 0 0 0 7 0 0 0.00000 0 90599 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): 5.19/ 5.37 seconds. --executable xint finished with status 0 in 5.45 seconds (walltime). --invoking executable-- /home/nike/MRCC/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2016-08-30 18:30:18 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.1725E+14 Probable CPU time per iteration step (hours): 8172.46 Required memory (Mbytes): 270564.0 Number of intermediates: 50 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:19 ************************* Executing xmrcc... ********************************************************************** CI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 128.7 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 1059696.3996 1059696.3996 Integer: 83.9055 Total: 1059780.3051 1059780.3051 ************************ 2016-08-30 18:30:21 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.1832E+14 Probable CPU time per iteration step (hours): 3183.18 Required memory (Mbytes): 103191.2 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:26 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 58 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 239.0 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 274430.0368 274430.0368 Integer: 86.8439 Total: 274516.8808 274516.8808 ************************ 2016-08-30 18:30:27 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.3229E+14 Probable CPU time per iteration step (hours): 3322.86 Required memory (Mbytes): 103191.9 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:32 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 56 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 235.5 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 274430.0368 274430.0368 Integer: 86.8439 Total: 274516.8808 274516.8808 ************************ 2016-08-30 18:30:34 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.4649E+14 Probable CPU time per iteration step (hours): 3464.85 Required memory (Mbytes): 102675.8 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:39 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 54 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 231.6 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 273082.8247 273082.8247 Integer: 86.8439 Total: 273169.6687 273169.6687 ************************ 2016-08-30 18:30:40 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.6092E+14 Probable CPU time per iteration step (hours): 3609.15 Required memory (Mbytes): 101646.9 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:45 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 52 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 227.7 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 270375.0539 270375.0539 Integer: 86.8439 Total: 270461.8979 270461.8979 ************************ 2016-08-30 18:30:46 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.7558E+14 Probable CPU time per iteration step (hours): 3755.77 Required memory (Mbytes): 100112.9 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:51 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 50 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 224.1 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 266395.4756 266395.4756 Integer: 86.8439 Total: 266482.3195 266482.3195 ************************ 2016-08-30 18:30:53 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.9047E+14 Probable CPU time per iteration step (hours): 3904.70 Required memory (Mbytes): 98085.6 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:30:58 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 48 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 220.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 261082.2785 261082.2785 Integer: 86.8439 Total: 261169.1224 261169.1224 ************************ 2016-08-30 18:30:59 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.0559E+14 Probable CPU time per iteration step (hours): 4055.94 Required memory (Mbytes): 95580.4 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:04 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 46 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 216.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 254499.8103 254499.8103 Integer: 86.8439 Total: 254586.6543 254586.6543 ************************ 2016-08-30 18:31:06 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.2095E+14 Probable CPU time per iteration step (hours): 4209.49 Required memory (Mbytes): 97642.0 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:11 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 44 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 212.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 246807.9802 246807.9802 Integer: 86.8439 Total: 246894.8242 246894.8242 ************************ 2016-08-30 18:31:12 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.3654E+14 Probable CPU time per iteration step (hours): 4365.35 Required memory (Mbytes): 101547.7 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:17 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 42 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 208.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 237889.2964 237889.2964 Integer: 86.8439 Total: 237976.1403 237976.1403 ************************ 2016-08-30 18:31:19 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.5235E+14 Probable CPU time per iteration step (hours): 4523.52 Required memory (Mbytes): 105119.5 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:24 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 40 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 205.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 227990.8682 227990.8682 Integer: 86.8439 Total: 228077.7122 228077.7122 ************************ 2016-08-30 18:31:25 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.6840E+14 Probable CPU time per iteration step (hours): 4684.01 Required memory (Mbytes): 108300.6 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:30 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 38 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 201.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 217015.1443 217015.1443 Integer: 86.8439 Total: 217101.9882 217101.9882 ************************ 2016-08-30 18:31:31 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.8468E+14 Probable CPU time per iteration step (hours): 4846.81 Required memory (Mbytes): 111031.8 Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:31:36 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 36 Number of active holes: 0 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 197.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 228216.9239 228216.9239 Integer: 86.8439 Total: 228303.7678 228303.7678 ************************ 2016-08-30 18:31:38 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 32 Number of restricted diagrams in T^2 equations: 133 Number of restricted diagrams in T^3 equations: 304 Number of restricted diagrams in T^4 equations: 459 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.1508E+14 Probable CPU time per iteration step (hours): 3150.80 Required memory (Mbytes): 44405.7 Number of intermediates: 1031 Number of intermediates to be stored: 103 Length of intermediate file (Mbytes): 167.1 ************************ 2016-08-30 18:32:00 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 38 Number of active holes: 12 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: 836 Number of 2 -fold excitations: 354768 Number of 3 -fold excitations: 79112048 Number of 4 -fold excitations: 10157928960 Total number of configurations: 10237396613 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 238.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 64533.7951 64533.7951 Integer: 94.7477 Total: 64628.5428 64628.5428 ************************ 2016-08-30 18:32:03 ************************* Executing mrcc... ********************************************************************** CISDTQ calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of64533.8 Mbytes of memory... Number of spinorbitals: 138 Number of alpha electrons: 12 Number of beta electrons: 12 Number of active particles: 38 Number of active holes: 12 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: 836 Number of 2-fold excitations: 354768 Number of 3-fold excitations: 79112048 Number of 4-fold excitations: 10157928960 Total number of determinants: 10237396613 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 238.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -224.016844562694 Calculation of diagonal elements of Hamiltonian... --- SharcNET Job Epilogue --- Job ended with signal 9. jobid: 1221485 resid: 2705623 exit status: 137 allocated time: 2587.57 user time: 0 system time: 0 peak rss=142708150272; peak vsz=142708150272 (bytes) atime=2587.57; utime=0; stime=0; exit=137 Starting CI iteration for root 1 ... ====================================================================== forrtl: error (78): process killed (SIGTERM) Fatal error in mrcc. Program will stop. ************************ 2016-08-31 11:45:31 ************************* Error at the termination of mrcc. ********************************************************************** --executable dmrcc finished with status 256 in 62114.16 seconds (walltime).