diff --git a/CC_cc-pvdz_5mem.txt b/CC_cc-pvdz_5mem.txt new file mode 100644 index 0000000..83e9171 --- /dev/null +++ b/CC_cc-pvdz_5mem.txt @@ -0,0 +1,146 @@ +=============== +Cyclopentadiene +=============== + +C 0.00000000 0.00000000 -2.33113051 +C 0.00000000 2.22209092 -0.56871188 +C 0.00000000 -2.22209092 -0.56871188 +C 0.00000000 1.38514451 1.83772922 +C 0.00000000 -1.38514451 1.83772922 +H 1.66130504 0.00000000 -3.56414299 +H -1.66130504 0.00000000 -3.56414299 +H 0.00000000 4.16550405 -1.18116624 +H 0.00000000 -4.16550405 -1.18116624 +H 0.00000000 2.54514584 3.51352303 +H 0.00000000 -2.54514584 3.51352303 + +cc-pVDZ 100 BF + +Cfour +HF -192.808319784581 +MP2 -193.471694583002 -0.663374798421 +CCSD -193.515557363805186 -0.707237579224683 +CC3 -193.544894006853781 -0.736574222273275 +CCSDT -193.544566492999309 -0.736246708418799 +CC4 -193.546686469127337 -0.738366684546823 +CCSDTQ + +===== +Furan +===== + +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +cc-pVDZ 90 BF + +Cfour +HF -228.643312572484575 +MP2 -229.350762946309 -0.707450373824 +CCSD -229.378285257894248 -0.734972685409664 +CC3 -229.409042621239877 -0.765730048755297 +CCSDT -229.407644692870491 -0.764332120385917 +CC4 -229.410178829371802 -0.766866256888079 +CCSDTQ -229.409966781261375 -0.76665420877679 + +Dalton +HF -228.643312572485 +MP2 -229.3507629658025451 +CC2 -229.360495928343 +CCSD -229.3782852538 +CC3 -229.4090426487 + +MRCC +HF -228.6433125723933699 +MP2 -229.350762954683 +CCSD -229.37828519649 -0.734972624097 +CC3 -229.409042619076 +CCSDT -229.407644699645 +CC4 -229.410178825868 + +CISD -229.260645347830 +CISDT -229.27741998 + +========= +Imidazole +========= + +C 0.41662795 2.06006259 0.00000000 +C -1.52618386 -1.62343163 0.00000000 +C 1.04160471 -1.93007427 0.00000000 +N -1.90345764 0.94914956 0.00000000 +N 2.24215443 0.38083431 0.00000000 +H 0.65501634 4.07748278 0.00000000 +H -3.57500545 1.84103166 0.00000000 +H -3.06363894 -2.94559167 0.00000000 +H 2.08673940 -3.67001102 0.00000000 + +cc-pVDZ 90 BF + +Cfour +HF -224.835356714467 +MP2 -225.555786629729 -0.720429915262 +CCSD -225.579555600773460 -0.744198886306645 +CC3 -225.611468227039040 -0.776111512572204 +CCSDT -225.609907888416501 -0.774551173949665 +CC4 -225.612560996345906 -0.777204281879068 +CCSDTQ + +======= +Pyrrole +======= + +C 0.00000000 2.11924634 0.62676569 +C 0.00000000 -2.11924634 0.62676569 +C 0.00000000 1.34568862 -1.85506908 +C 0.00000000 -1.34568862 -1.85506908 +N 0.00000000 0.00000000 2.10934391 +H 0.00000000 0.00000000 4.00257355 +H 0.00000000 3.97648410 1.44830201 +H 0.00000000 -3.97648410 1.44830201 +H 0.00000000 2.56726559 -3.47837232 +H 0.00000000 -2.56726559 -3.47837232 + +cc-pVDZ 95 BF + +Cfour +HF -208.828614693633 +MP2 -209.524336644342 -0.695721950709 +CCSD -209.554327546276966 -0.725712852643528 +CC3 -209.584885457786328 -0.756270764152895 +CCSDT -209.583798415096226 -0.755183721462796 +CC4 -209.586191075800997 -0.757576382167585 +CCSDTQ + +========= +Thiophene +========= + +C 0.00000000 2.33342542 -0.09858421 +C 0.00000000 -2.33342542 -0.09858421 +C 0.00000000 1.34371718 -2.48297725 +C 0.00000000 -1.34371718 -2.48297725 +S 0.00000000 0.00000000 2.17250692 +H 0.00000000 4.29028016 0.44577296 +H 0.00000000 -4.29028016 0.44577296 +H 0.00000000 2.48760051 -4.16768392 +H 0.00000000 -2.48760051 -4.16768392 + +cc-pVDZ 94 BF + +Cfour +HF -551.321002444800 +MP2 -551.982490121638 -0.661487676839 +CCSD -552.015457778804375 -0.694455334004781 +CC3 -552.047270750728444 -0.726268305928940 +CCSDT -552.046137469176301 -0.725135024376793 +CC4 -552.048664989321765 -0.727662544525096 +CCSDTQ + diff --git a/furan/cc-pvdz/CC/fura-gs-cc3.out b/furan/cc-pvdz/CC/fura-gs-cc3.out new file mode 100644 index 0000000..e0daf0c --- /dev/null +++ b/furan/cc-pvdz/CC/fura-gs-cc3.out @@ -0,0 +1,985 @@ + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 + + nazare075.cluster + Thu Oct 15 11:17:22 CEST 2020 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Ketene -GS +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +*CFOUR(COORD=CARTESIAN,UNITS=BOHR + MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC + FROZEN_CORE=1 + CALC=CC3,BASIS=PVDZ + SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) + +******************************************************************************** + ------------------------------------------------------------------- + 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 CC3 [ 32] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 cycles + CC_PROGRAM ICCPRO NCC [ 5] *** + 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 OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + 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 80 *** + 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 ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + 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 *** + 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 STANDARD [ 0] *** + 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 OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 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- 9 *** + 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 ON [ 1] *** + 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 USE [ 0] *** + 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 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 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + @GETXYZ-I, 9 atoms read from ZMAT. + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 +******************************************************************************** + The full molecular point group is C2v . + 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 + ---------------------------------------------------------------- + C 6 0.00000000 -2.06365826 0.60031230 + C 6 0.00000000 2.06365826 0.60031230 + C 6 0.00000000 -1.35348578 -1.86356436 + C 6 0.00000000 1.35348578 -1.86356436 + O 8 0.00000000 0.00000000 2.13925312 + H 1 0.00000000 -3.86337287 1.53745675 + H 1 0.00000000 3.86337287 1.53745675 + H 1 0.00000000 -2.59168789 -3.47188071 + H 1 0.00000000 2.59168789 -3.47188071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C C C C O + [ 1] [ 2] [ 3] [ 4] [ 5] + C [ 1] 0.00000 + C [ 2] 2.18408 0.00000 + C [ 3] 1.35691 2.22931 0.00000 + C [ 4] 2.22931 1.35691 1.43247 0.00000 + O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 + H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 + H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 + H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 + H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 + + H H H H + [ 6] [ 7] [ 8] [ 9] + H [ 6] 0.00000 + H [ 7] 4.08882 0.00000 + H [ 8] 2.73491 4.32378 0.00000 + H [ 9] 4.32378 2.73491 2.74292 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 + There are 5 frozen-core orbitals. + There are 90 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 1.28 seconds. +--executable xjoda finished with status 0 in 1.76 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) *** +Ketene -GS + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 0.000000000000000 -2.063658260000000 0.600312302999175 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 8.00000000 1 3 1 1 1 +O #3 0.000000000000000 0.000000000000000 2.139253122999175 + 9 3 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 + 4 2 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 1 1 + 1.18500000000000 1.00000000000000 + 1.00000000 1 2 1 1 +H #4 0.000000000000000 -3.863372870000000 1.537456752999175 + 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 + 1.00000000 1 2 1 1 +H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 + 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 : 161.1082297788 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS. + @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.44/ 1.44 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.47/ 1.49 seconds. + +Running with 20 threads/proc + +--executable xvmol finished with status 0 in 1.98 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja + @GETMEM-I, Allocated 95367 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.50 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf + There are 90 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 35 + 2 13 + 3 31 + 4 11 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 341888 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.001 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 9 2 6 1 + Beta population by irrep: 9 2 6 1 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 161.108229778788910 0.0000000000D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 1 -196.263249175407992 0.1098182460D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 2 -179.889864626336106 0.1675780025D+02 + current occupation vector + 9 1 7 1 + 9 1 7 1 + 3 -180.580457259652945 0.1772125138D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 4 -162.771013663095033 0.1566999730D+02 + current occupation vector + 8 2 7 1 + 8 2 7 1 + 5 -169.943224465301597 0.1454729382D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 6 -160.269967975315780 0.1454634919D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 7 -168.828658617537684 0.1395077743D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 8 -160.232275948463297 0.1395068492D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 9 -209.746508446745025 0.5520995458D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 10 -228.180230304181549 0.2015536648D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 11 -228.454713327495682 0.6531384936D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 12 -228.600329261507483 0.3196758217D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 13 -228.637509917234041 0.7498321731D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 14 -228.642938164599826 0.5250342791D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 15 -228.643241982659248 0.9795506231D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 16 -228.643308522550143 0.3593200395D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 17 -228.643312517846056 0.1473098013D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 18 -228.643312570337258 0.1244041229D-03 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 19 -228.643312572356052 0.2423484470D-04 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 20 -228.643312572476049 0.5414751593D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 21 -228.643312572485769 0.2003507219D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 22 -228.643312572485598 0.8833300562D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 23 -228.643312572484461 0.3139636784D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 24 -228.643312572486110 0.4136764657D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 25 -228.643312572485542 0.9839839787D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 26 -228.643312572486622 0.1838835018D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 27 -228.643312572484007 0.3228508794D-08 + current occupation vector + 9 2 6 1 + 9 2 6 1 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 36.0000000000000 + E(SCF)= -228.643312572484575 0.7981584282D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) + 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) + 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) + 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) + 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) + 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) + 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) + 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) + 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) + 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) + 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) + 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) + 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) + 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) + 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) + 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) + 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) + 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 19 38 0.1616454919 4.3985974562 B1 B1 (2) + 20 10 0.2028007990 5.5184902966 A1 A1 (1) + 21 55 0.2259953076 6.1496449623 B2 B2 (3) + 22 11 0.2331452351 6.3442043789 A1 A1 (1) + 23 81 0.2346526075 6.3852220682 A2 A2 (4) + 24 56 0.2409072580 6.5554197617 B2 B2 (3) + 25 12 0.3379830583 9.1969865830 A1 A1 (1) + 26 57 0.3670668300 9.9883962435 B2 B2 (3) + 27 13 0.4400792390 11.9751648999 A1 A1 (1) + 28 58 0.5035354267 13.7018955503 B2 B2 (3) + 29 14 0.5796551077 15.7732173745 A1 A1 (1) + 30 59 0.6027649445 16.4020680057 B2 B2 (3) + 31 39 0.6720867908 18.2884113425 B1 B1 (2) + 32 15 0.6949257331 18.9098905590 A1 A1 (1) + 33 60 0.7033703399 19.1396799905 B2 B2 (3) + 34 82 0.7176012567 19.5269229246 A2 A2 (4) + 35 61 0.7543801794 20.5277282917 B2 B2 (3) + 36 40 0.7622869649 20.7428828633 B1 B1 (2) + 37 16 0.7651070466 20.8196211868 A1 A1 (1) + 38 17 0.7917408050 21.5443625978 A1 A1 (1) + 39 83 0.8438632537 22.9626865338 A2 A2 (4) + 40 62 0.8844205187 24.0663058221 B2 B2 (3) + 41 18 0.9187910190 25.0015746820 A1 A1 (1) + 42 19 0.9547555380 25.9802189979 A1 A1 (1) + 43 63 0.9634112815 26.2157537519 B2 B2 (3) + 44 64 1.0592164869 28.8227459274 B2 B2 (3) + 45 41 1.0743328454 29.2340829566 B1 B1 (2) + 46 20 1.1352329173 30.8912581602 A1 A1 (1) + 47 65 1.1904894416 32.3948646279 B2 B2 (3) + 48 21 1.1908922750 32.4058262839 A1 A1 (1) + 49 42 1.2129419174 33.0058275576 B1 B1 (2) + 50 66 1.2581407748 34.2357509943 B2 B2 (3) + 51 84 1.2921641151 35.1615731515 A2 A2 (4) + 52 22 1.2994001068 35.3584744953 A1 A1 (1) + 53 43 1.3116428673 35.6916169462 B1 B1 (2) + 54 85 1.3649569984 37.1423682072 A2 A2 (4) + 55 44 1.5283489789 41.5884900335 B1 B1 (2) + 56 23 1.5439841774 42.0139454134 A1 A1 (1) + 57 67 1.5691624192 42.6990802047 B2 B2 (3) + 58 68 1.5969806595 43.4560530082 B2 B2 (3) + 59 24 1.7377154792 47.2856421455 A1 A1 (1) + 60 69 1.7438095776 47.4514709939 B2 B2 (3) + 61 86 1.7443895833 47.4672537511 A2 A2 (4) + 62 25 1.7729617500 48.2447419337 A1 A1 (1) + 63 45 1.8384391578 50.0264727818 B1 B1 (2) + 64 26 1.8727560698 50.9602834298 A1 A1 (1) + 65 46 1.9574193824 53.2640892885 B1 B1 (2) + 66 70 1.9863618073 54.0516527104 B2 B2 (3) + 67 71 2.0036624844 54.5224280672 B2 B2 (3) + 68 87 2.0489211710 55.7539795407 A2 A2 (4) + 69 27 2.0703324397 56.3366097828 A1 A1 (1) + 70 88 2.1357719213 58.1173086059 A2 A2 (4) + 71 28 2.1641427105 58.8893170284 A1 A1 (1) + 72 72 2.1880643996 59.5402592802 B2 B2 (3) + 73 47 2.1914898441 59.6334703659 B1 B1 (2) + 74 29 2.2271655184 60.6042548161 A1 A1 (1) + 75 73 2.2977715809 62.5255434529 B2 B2 (3) + 76 30 2.3793504210 64.7454165492 A1 A1 (1) + 77 89 2.5107047412 68.3197493175 A2 A2 (4) + 78 74 2.5407172731 69.1364318293 B2 B2 (3) + 79 75 2.6586433664 72.3453639681 B2 B2 (3) + 80 31 2.6718877167 72.7057610618 A1 A1 (1) + 81 32 2.8267951805 76.9210074510 A1 A1 (1) + 82 76 2.9419209269 80.0537382753 B2 B2 (3) + 83 77 2.9853767071 81.2362301695 B2 B2 (3) + 84 33 3.0013526923 81.6709588287 A1 A1 (1) + 85 48 3.2421725037 88.2239990462 B1 B1 (2) + 86 90 3.2857682253 89.4102989431 A2 A2 (4) + 87 34 3.4838249547 94.7996965407 A1 A1 (1) + 88 78 3.6959298762 100.5713648809 B2 B2 (3) + 89 79 3.7700022467 102.5869765541 B2 B2 (3) + 90 35 3.8341979240 104.3338297409 A1 A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.37/ 0.93 seconds. +--executable xvscf finished with status 0 in 1.40 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran + @GETMEM-I, Allocated 95367 MB of main memory. + Full RHF integral transformation + The following 5 MOs will be dropped: + 1 2 3 12 13 + There are 85 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 325108 AO integrals were read. + 240883 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 490042 AO integrals were read. + 386877 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 908743 AO integrals were read. + 712509 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 460725 AO integrals were read. + 398112 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4574476 1 44 1.2129419 2 + 2 -1.0834873 1 45 1.3116429 2 + 3 -0.7793049 1 46 1.5283490 2 + 4 -0.7372159 1 47 1.8384392 2 + 5 -0.5622006 1 48 1.9574194 2 + 6 -0.5366322 1 49 2.1914898 2 + 7 -0.6283417 2 50 3.2421725 2 + 8 -0.3944128 2 51 0.2259953 3 + 9 -1.0036038 3 52 0.2409073 3 + 10 -0.8050607 3 53 0.3670668 3 + 11 -0.6064453 3 54 0.5035354 3 + 12 -0.5741890 3 55 0.6027649 3 + 13 -0.3173264 4 56 0.7033703 3 + 14 0.2028008 1 57 0.7543802 3 + 15 0.2331452 1 58 0.8844205 3 + 16 0.3379831 1 59 0.9634113 3 + 17 0.4400792 1 60 1.0592165 3 + 18 0.5796551 1 61 1.1904894 3 + 19 0.6949257 1 62 1.2581408 3 + 20 0.7651070 1 63 1.5691624 3 + 21 0.7917408 1 64 1.5969807 3 + 22 0.9187910 1 65 1.7438096 3 + 23 0.9547555 1 66 1.9863618 3 + 24 1.1352329 1 67 2.0036625 3 + 25 1.1908923 1 68 2.1880644 3 + 26 1.2994001 1 69 2.2977716 3 + 27 1.5439842 1 70 2.5407173 3 + 28 1.7377155 1 71 2.6586434 3 + 29 1.7729618 1 72 2.9419209 3 + 30 1.8727561 1 73 2.9853767 3 + 31 2.0703324 1 74 3.6959299 3 + 32 2.1641427 1 75 3.7700022 3 + 33 2.2271655 1 76 0.2346526 4 + 34 2.3793504 1 77 0.7176013 4 + 35 2.6718877 1 78 0.8438633 4 + 36 2.8267952 1 79 1.2921641 4 + 37 3.0013527 1 80 1.3649570 4 + 38 3.4838250 1 81 1.7443896 4 + 39 3.8341979 1 82 2.0489212 4 + 40 0.1616455 2 83 2.1357719 4 + 41 0.6720868 2 84 2.5107047 4 + 42 0.7622870 2 85 3.2857682 4 + 43 1.0743328 2 +------------------------------------------------------------------------ + -1.45744763288719 -1.08348725881441 -0.779304929609897 + -0.737215942115339 -0.562200605497301 -0.536632223783724 + -0.628341663300699 -0.394412768193209 -1.00360380778026 + -0.805060667553655 -0.606445264032669 -0.574188966380078 + -0.317326442801090 0.202800799044599 0.233145235052782 + 0.337983058334004 0.440079239041159 0.579655107669000 + 0.694925733138531 0.765107046589679 0.791740804983910 + 0.918791018982032 0.954755538003189 1.13523291727329 + 1.19089227502871 1.29940010677049 1.54398417735024 + 1.73771547923282 1.77296175003401 1.87275606979175 + 2.07033243972521 2.16414271052282 2.22716551838589 + 2.37935042101669 2.67188771673553 2.82679518054224 + 3.00135269229820 3.48382495469438 3.83419792398046 + 0.161645491943529 0.672086790797680 0.762286964920328 + 1.07433284544462 1.21294191744913 1.31164286730943 + 1.52834897888630 1.83843915784915 1.95741938237798 + 2.19148984413109 3.24217250366571 0.225995307622873 + 0.240907258015995 0.367066829963131 0.503535426659975 + 0.602764944529835 0.703370339875812 0.754380179426906 + 0.884420518732559 0.963411281466499 1.05921648685572 + 1.19048944155892 1.25814077480321 1.56916241916196 + 1.59698065950503 1.74380957764511 1.98636180732934 + 2.00366248439902 2.18806439955680 2.29777158087759 + 2.54071727310046 2.65864336644143 2.94192092693438 + 2.98537670707142 3.69592987620463 3.77000224671010 + 0.234652607487977 0.717601256707210 0.843863253708071 + 1.29216411509331 1.36495699837027 1.74438958333340 + 2.04892117101004 2.13577192131677 2.51070474122043 + 3.28576822533544 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.89/ 0.47 seconds. +--executable xvtran finished with status 0 in 0.93 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 894479 + PPPH 640524 + PPHH 115497 + PHPH 63721 + PHHH 22938 + HHHH 1222 + + TOTAL 1738381 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -228.643312572485 a.u. + E2(AA) = -0.093684343380 a.u. + E2(AB) = -0.520081687065 a.u. + E2(TOT) = -0.707450373824 a.u. + Total MP2 energy = -229.350762946309 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 +[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 +[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 +[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810 +[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.49/ 0.35 seconds. +--executable xintprc finished with status 0 in 0.82 seconds (walltime). + calling xncc + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc + @GETMEM-I, Allocated 7 MB of main memory. + +Running with 20 threads/proc + +Using DIIS to accelerate the convergence of T1 and T2 +Using immediate high-order contributions +Performing 3 CCSD sub-iterations +Damping factor for T3: 0.000000 +Damping factor for T4: 0.000000 + +Transposes are coarse-threaded + +Memory limit: 93.132 GiB +Minimum memory requirement: 19.231 MiB +Compromise memory amount: 55.151 MiB +Optimal memory requirement: 437.270 MiB + +List Location Size Cached Hunks Est. Disk I/O +----------------- ---------- ----------- ------ ----- ------------- + + T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB + Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB + 18 1.755 MiB Yes - 274.921 MiB + 233 52.803 MiB Yes - 3.867 GiB + 30 9.615 MiB Yes - 4.648 GiB + 16 1.755 MiB Yes - 1.109 GiB + 25 1.755 MiB Yes - 236.952 MiB + 21 1.755 MiB No - 0 B + 10 329.156 KiB Yes - 236.260 MiB + 13 60.633 KiB Yes - 4.441 MiB + F(EA) 92:0 11.891 KiB Yes - 4.180 MiB + F(EM) 93:0 2.250 KiB Yes - 641.250 KiB + F(MI) 91:0 456 B Yes - 187.031 KiB + Q(AI) 190:2 2.250 KiB Yes - 371.250 KiB + Q(Ab,Ij) 50 1.755 MiB Yes - 974.138 MiB + T(AI) 90:0 2.250 KiB Yes - 2.375 MiB + T(Ab,Ij) 46 1.755 MiB Yes - 1.623 GiB + W(Mn,Ij) 53 60.633 KiB Yes - 7.105 MiB + W~(Ab,Ej) 130 9.615 MiB Yes - 4.731 GiB + W~(EM,bj) 56 1.755 MiB Yes - 526.561 MiB + W~(Em,Bj) 58 1.755 MiB Yes - 526.561 MiB + W~(Ij,Mb) 110 329.156 KiB Yes - 106.076 MiB + W~~(Ab,Ej) 169 9.615 MiB No - 0 B + W~~(EM,bj) 76 1.755 MiB Yes - 105.312 MiB + W~~(Em,Bj) 78 1.755 MiB Yes - 105.312 MiB + W~~(Ij,Mb) 165 329.156 KiB No - 0 B + Z(AI) 90:2 2.250 KiB Yes - 1.022 MiB + Z(Ab,Ij) 63 1.755 MiB Yes - 816.170 MiB + T(abc,ijk) - 319.713 MiB No 1 0 B + Z(abc,ijk) - 319.713 MiB No 1 0 B + +Simulation and memory analysis took 0.218 seconds + +MP2 correlation energy: -0.707450373824291 + +Non-iterative calculation of MP2 took 0.297 cpu seconds and 0.017 walltime seconds at 0.749 Gflops/sec + +Total MP2 energy: -229.350762946308862 + +Beginning iterative solution of CC3 equations: + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 1 -0.764614021207282 5.85438e-03 1.35155e-02 36.566 1.844 + 2 -0.765656065903802 1.47321e-03 2.82614e-03 33.172 1.662 + 3 -0.765739967778334 3.65464e-04 6.09720e-04 32.510 1.629 + 4 -0.765735001866212 9.77413e-05 1.29558e-04 32.852 1.645 + 5 -0.765730995032383 2.29869e-05 2.68772e-05 32.871 1.646 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0296954266991 31 17 0.0114114231087 25 15 0.0075106982204 + 19 12 0.0284808798547 36 17 -0.0108678874992 21 14 -0.0074596432522 + 34 18 0.0224725250737 25 16 -0.0102794471483 45 17 0.0074433819912 + 23 18 0.0176490672721 27 16 -0.0094125348255 26 13 0.0069096616154 + 51 18 0.0134527465790 53 17 0.0077124218397 49 17 0.0065786944159 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1045675283017 23 19 12 18 -0.0298037366898 + 23 23 18 18 -0.0616675121997 19 36 18 18 -0.0267815174391 + 19 19 17 17 -0.0598637352962 36 19 18 18 -0.0267815174391 + 23 19 18 17 -0.0592798131708 19 23 12 18 -0.0218110842890 + 19 23 17 18 -0.0592798131708 23 19 18 12 -0.0218110842890 + 23 23 17 17 -0.0585654670093 39 23 17 17 -0.0204007938238 + 19 19 12 12 -0.0377911957482 23 39 17 17 -0.0204007938238 + 19 23 18 12 -0.0298037366898 + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 6 -0.765730202116214 3.59012e-06 5.40250e-06 31.730 1.589 + 7 -0.765730083477215 6.51759e-07 1.13410e-06 32.999 1.653 + 8 -0.765730055650190 1.62428e-07 2.53819e-07 31.647 1.585 + 9 -0.765730048755297 3.70380e-08 5.75273e-08 32.029 1.605 + +CC3 iterations converged in 9 cycles and 14.862 seconds (1.651 s/it.) at 17.026 Gflops/sec + +Total CC3 energy: -229.409042621239877 + + @CHECKOUT-I, Total execution time (CPU/WALL): 298.95/ 15.26 seconds. +--executable xncc finished with status 0 in 15.83 seconds (walltime). + The final electronic energy is -229.409042621239877 a.u. + This computation required 23.80 seconds (walltime). diff --git a/furan/cc-pvdz/CC/fura-gs-cc4.out b/furan/cc-pvdz/CC/fura-gs-cc4.out new file mode 100644 index 0000000..495e58d --- /dev/null +++ b/furan/cc-pvdz/CC/fura-gs-cc4.out @@ -0,0 +1,1001 @@ + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 + + cribbar020 + Thu Oct 15 19:11:56 CEST 2020 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Ketene -GS +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +*CFOUR(COORD=CARTESIAN,UNITS=BOHR + MEMORY=180,MEM_UNIT=GB,CC_PROG=NCC + FROZEN_CORE=1 + CALC=CC4,BASIS=PVDZ + SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) + +******************************************************************************** + ------------------------------------------------------------------- + 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 CC4 [ 52] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 cycles + CC_PROGRAM ICCPRO NCC [ 5] *** + 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 OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + 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 80 *** + 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 ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + 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 *** + 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 STANDARD [ 0] *** + 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 OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 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- 9 *** + 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 ON [ 1] *** + 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 USE [ 0] *** + 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 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 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + @GETXYZ-I, 9 atoms read from ZMAT. + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 +******************************************************************************** + The full molecular point group is C2v . + 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 + ---------------------------------------------------------------- + C 6 0.00000000 -2.06365826 0.60031230 + C 6 0.00000000 2.06365826 0.60031230 + C 6 0.00000000 -1.35348578 -1.86356436 + C 6 0.00000000 1.35348578 -1.86356436 + O 8 0.00000000 0.00000000 2.13925312 + H 1 0.00000000 -3.86337287 1.53745675 + H 1 0.00000000 3.86337287 1.53745675 + H 1 0.00000000 -2.59168789 -3.47188071 + H 1 0.00000000 2.59168789 -3.47188071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C C C C O + [ 1] [ 2] [ 3] [ 4] [ 5] + C [ 1] 0.00000 + C [ 2] 2.18408 0.00000 + C [ 3] 1.35691 2.22931 0.00000 + C [ 4] 2.22931 1.35691 1.43247 0.00000 + O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 + H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 + H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 + H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 + H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 + + H H H H + [ 6] [ 7] [ 8] [ 9] + H [ 6] 0.00000 + H [ 7] 4.08882 0.00000 + H [ 8] 2.73491 4.32378 0.00000 + H [ 9] 4.32378 2.73491 2.74292 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 + There are 5 frozen-core orbitals. + There are 90 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 1.91 seconds. +--executable xjoda finished with status 0 in 2.45 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) *** +Ketene -GS + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 0.000000000000000 -2.063658260000000 0.600312302999175 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 8.00000000 1 3 1 1 1 +O #3 0.000000000000000 0.000000000000000 2.139253122999175 + 9 3 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 + 4 2 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 1 1 + 1.18500000000000 1.00000000000000 + 1.00000000 1 2 1 1 +H #4 0.000000000000000 -3.863372870000000 1.537456752999175 + 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 + 1.00000000 1 2 1 1 +H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 + 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 : 161.1082297788 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.05/ 0.09 SECONDS. + @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.19/ 2.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.27/ 2.32 seconds. + +Running with 20 threads/proc + +--executable xvmol finished with status 0 in 3.08 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja + @GETMEM-I, Allocated 171661 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.25 seconds. +--executable xvmol2ja finished with status 0 in 1.35 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf + There are 90 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 35 + 2 13 + 3 31 + 4 11 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 341888 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 9 2 6 1 + Beta population by irrep: 9 2 6 1 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 161.108229778788910 0.0000000000D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 1 -196.263249175406742 0.1098182460D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 2 -179.889864626346110 0.1675780025D+02 + current occupation vector + 9 1 7 1 + 9 1 7 1 + 3 -180.580457259655276 0.1772125138D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 4 -162.771013663102423 0.1566999730D+02 + current occupation vector + 8 2 7 1 + 8 2 7 1 + 5 -169.943224465304610 0.1454729382D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 6 -160.269967975319304 0.1454634919D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 7 -168.828658617539219 0.1395077743D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 8 -160.232275948462728 0.1395068492D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 9 -209.746508446751051 0.5520995458D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 10 -228.180230304178195 0.2015536648D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 11 -228.454713327495170 0.6531384936D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 12 -228.600329261509017 0.3196758217D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 13 -228.637509917233530 0.7498321731D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 14 -228.642938164598405 0.5250342791D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 15 -228.643241982659077 0.9795506231D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 16 -228.643308522549574 0.3593200395D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 17 -228.643312517845317 0.1473098013D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 18 -228.643312570337088 0.1244041229D-03 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 19 -228.643312572355882 0.2423484434D-04 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 20 -228.643312572475082 0.5414752037D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 21 -228.643312572483552 0.2003508847D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 22 -228.643312572485314 0.8833300431D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 23 -228.643312572485655 0.3139638252D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 24 -228.643312572485598 0.4136765797D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 25 -228.643312572485883 0.9839837678D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 26 -228.643312572484120 0.1838787145D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 27 -228.643312572485030 0.3228645795D-08 + current occupation vector + 9 2 6 1 + 9 2 6 1 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 36.0000000000001 + E(SCF)= -228.643312572483723 0.7983149697D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) + 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) + 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) + 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) + 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) + 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) + 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) + 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) + 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) + 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) + 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) + 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) + 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) + 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) + 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) + 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) + 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) + 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 19 38 0.1616454919 4.3985974562 B1 B1 (2) + 20 10 0.2028007990 5.5184902966 A1 A1 (1) + 21 55 0.2259953076 6.1496449623 B2 B2 (3) + 22 11 0.2331452351 6.3442043789 A1 A1 (1) + 23 81 0.2346526075 6.3852220682 A2 A2 (4) + 24 56 0.2409072580 6.5554197617 B2 B2 (3) + 25 12 0.3379830583 9.1969865830 A1 A1 (1) + 26 57 0.3670668300 9.9883962435 B2 B2 (3) + 27 13 0.4400792390 11.9751648999 A1 A1 (1) + 28 58 0.5035354267 13.7018955503 B2 B2 (3) + 29 14 0.5796551077 15.7732173745 A1 A1 (1) + 30 59 0.6027649445 16.4020680057 B2 B2 (3) + 31 39 0.6720867908 18.2884113425 B1 B1 (2) + 32 15 0.6949257331 18.9098905590 A1 A1 (1) + 33 60 0.7033703399 19.1396799906 B2 B2 (3) + 34 82 0.7176012567 19.5269229246 A2 A2 (4) + 35 61 0.7543801794 20.5277282918 B2 B2 (3) + 36 40 0.7622869649 20.7428828633 B1 B1 (2) + 37 16 0.7651070466 20.8196211868 A1 A1 (1) + 38 17 0.7917408050 21.5443625978 A1 A1 (1) + 39 83 0.8438632537 22.9626865338 A2 A2 (4) + 40 62 0.8844205187 24.0663058221 B2 B2 (3) + 41 18 0.9187910190 25.0015746820 A1 A1 (1) + 42 19 0.9547555380 25.9802189979 A1 A1 (1) + 43 63 0.9634112815 26.2157537519 B2 B2 (3) + 44 64 1.0592164869 28.8227459274 B2 B2 (3) + 45 41 1.0743328454 29.2340829566 B1 B1 (2) + 46 20 1.1352329173 30.8912581603 A1 A1 (1) + 47 65 1.1904894416 32.3948646279 B2 B2 (3) + 48 21 1.1908922750 32.4058262839 A1 A1 (1) + 49 42 1.2129419174 33.0058275576 B1 B1 (2) + 50 66 1.2581407748 34.2357509944 B2 B2 (3) + 51 84 1.2921641151 35.1615731515 A2 A2 (4) + 52 22 1.2994001068 35.3584744953 A1 A1 (1) + 53 43 1.3116428673 35.6916169462 B1 B1 (2) + 54 85 1.3649569984 37.1423682072 A2 A2 (4) + 55 44 1.5283489789 41.5884900335 B1 B1 (2) + 56 23 1.5439841773 42.0139454134 A1 A1 (1) + 57 67 1.5691624192 42.6990802047 B2 B2 (3) + 58 68 1.5969806595 43.4560530082 B2 B2 (3) + 59 24 1.7377154792 47.2856421455 A1 A1 (1) + 60 69 1.7438095776 47.4514709939 B2 B2 (3) + 61 86 1.7443895833 47.4672537511 A2 A2 (4) + 62 25 1.7729617500 48.2447419337 A1 A1 (1) + 63 45 1.8384391578 50.0264727818 B1 B1 (2) + 64 26 1.8727560698 50.9602834298 A1 A1 (1) + 65 46 1.9574193824 53.2640892885 B1 B1 (2) + 66 70 1.9863618073 54.0516527104 B2 B2 (3) + 67 71 2.0036624844 54.5224280672 B2 B2 (3) + 68 87 2.0489211710 55.7539795407 A2 A2 (4) + 69 27 2.0703324397 56.3366097828 A1 A1 (1) + 70 88 2.1357719213 58.1173086059 A2 A2 (4) + 71 28 2.1641427105 58.8893170283 A1 A1 (1) + 72 72 2.1880643996 59.5402592802 B2 B2 (3) + 73 47 2.1914898441 59.6334703659 B1 B1 (2) + 74 29 2.2271655184 60.6042548161 A1 A1 (1) + 75 73 2.2977715809 62.5255434529 B2 B2 (3) + 76 30 2.3793504210 64.7454165492 A1 A1 (1) + 77 89 2.5107047412 68.3197493175 A2 A2 (4) + 78 74 2.5407172731 69.1364318293 B2 B2 (3) + 79 75 2.6586433664 72.3453639681 B2 B2 (3) + 80 31 2.6718877167 72.7057610618 A1 A1 (1) + 81 32 2.8267951805 76.9210074510 A1 A1 (1) + 82 76 2.9419209269 80.0537382753 B2 B2 (3) + 83 77 2.9853767071 81.2362301696 B2 B2 (3) + 84 33 3.0013526923 81.6709588287 A1 A1 (1) + 85 48 3.2421725037 88.2239990462 B1 B1 (2) + 86 90 3.2857682253 89.4102989431 A2 A2 (4) + 87 34 3.4838249547 94.7996965407 A1 A1 (1) + 88 78 3.6959298762 100.5713648809 B2 B2 (3) + 89 79 3.7700022467 102.5869765541 B2 B2 (3) + 90 35 3.8341979240 104.3338297409 A1 A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.51/ 1.05 seconds. +--executable xvscf finished with status 0 in 1.59 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran + @GETMEM-I, Allocated 171661 MB of main memory. + Full RHF integral transformation + The following 5 MOs will be dropped: + 1 2 3 12 13 + There are 85 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 325108 AO integrals were read. + 240883 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 490042 AO integrals were read. + 386877 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 908743 AO integrals were read. + 712509 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 460725 AO integrals were read. + 398112 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4574476 1 44 1.2129419 2 + 2 -1.0834873 1 45 1.3116429 2 + 3 -0.7793049 1 46 1.5283490 2 + 4 -0.7372159 1 47 1.8384392 2 + 5 -0.5622006 1 48 1.9574194 2 + 6 -0.5366322 1 49 2.1914898 2 + 7 -0.6283417 2 50 3.2421725 2 + 8 -0.3944128 2 51 0.2259953 3 + 9 -1.0036038 3 52 0.2409073 3 + 10 -0.8050607 3 53 0.3670668 3 + 11 -0.6064453 3 54 0.5035354 3 + 12 -0.5741890 3 55 0.6027649 3 + 13 -0.3173264 4 56 0.7033703 3 + 14 0.2028008 1 57 0.7543802 3 + 15 0.2331452 1 58 0.8844205 3 + 16 0.3379831 1 59 0.9634113 3 + 17 0.4400792 1 60 1.0592165 3 + 18 0.5796551 1 61 1.1904894 3 + 19 0.6949257 1 62 1.2581408 3 + 20 0.7651070 1 63 1.5691624 3 + 21 0.7917408 1 64 1.5969807 3 + 22 0.9187910 1 65 1.7438096 3 + 23 0.9547555 1 66 1.9863618 3 + 24 1.1352329 1 67 2.0036625 3 + 25 1.1908923 1 68 2.1880644 3 + 26 1.2994001 1 69 2.2977716 3 + 27 1.5439842 1 70 2.5407173 3 + 28 1.7377155 1 71 2.6586434 3 + 29 1.7729618 1 72 2.9419209 3 + 30 1.8727561 1 73 2.9853767 3 + 31 2.0703324 1 74 3.6959299 3 + 32 2.1641427 1 75 3.7700022 3 + 33 2.2271655 1 76 0.2346526 4 + 34 2.3793504 1 77 0.7176013 4 + 35 2.6718877 1 78 0.8438633 4 + 36 2.8267952 1 79 1.2921641 4 + 37 3.0013527 1 80 1.3649570 4 + 38 3.4838250 1 81 1.7443896 4 + 39 3.8341979 1 82 2.0489212 4 + 40 0.1616455 2 83 2.1357719 4 + 41 0.6720868 2 84 2.5107047 4 + 42 0.7622870 2 85 3.2857682 4 + 43 1.0743328 2 +------------------------------------------------------------------------ + -1.45744763288719 -1.08348725881446 -0.779304929609906 + -0.737215942115345 -0.562200605497247 -0.536632223783709 + -0.628341663300678 -0.394412768193199 -1.00360380778027 + -0.805060667553656 -0.606445264032674 -0.574188966380062 + -0.317326442801082 0.202800799044621 0.233145235052796 + 0.337983058333910 0.440079239040636 0.579655107668687 + 0.694925733138532 0.765107046589604 0.791740804983874 + 0.918791018981417 0.954755538002272 1.13523291727429 + 1.19089227502855 1.29940010677045 1.54398417734964 + 1.73771547923301 1.77296175003384 1.87275606979142 + 2.07033243972491 2.16414271052241 2.22716551838582 + 2.37935042101672 2.67188771673541 2.82679518054206 + 3.00135269229792 3.48382495469385 3.83419792398027 + 0.161645491943538 0.672086790797538 0.762286964920225 + 1.07433284544460 1.21294191744910 1.31164286730924 + 1.52834897888623 1.83843915784912 1.95741938237799 + 2.19148984413106 3.24217250366569 0.225995307622885 + 0.240907258016188 0.367066829963072 0.503535426660154 + 0.602764944530587 0.703370339876010 0.754380179427082 + 0.884420518732847 0.963411281466860 1.05921648685456 + 1.19048944155904 1.25814077480351 1.56916241916270 + 1.59698065950514 1.74380957764519 1.98636180732945 + 2.00366248439906 2.18806439955611 2.29777158087798 + 2.54071727310058 2.65864336644201 2.94192092693410 + 2.98537670707155 3.69592987620534 3.77000224671027 + 0.234652607488001 0.717601256707188 0.843863253708062 + 1.29216411509330 1.36495699837025 1.74438958333342 + 2.04892117101006 2.13577192131675 2.51070474122047 + 3.28576822533551 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.14/ 0.54 seconds. +--executable xvtran finished with status 0 in 1.07 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc + @GETMEM-I, Allocated 171661 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 894479 + PPPH 640524 + PPHH 115497 + PHPH 63721 + PHHH 22938 + HHHH 1222 + + TOTAL 1738381 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -228.643312572484 a.u. + E2(AA) = -0.093684343380 a.u. + E2(AB) = -0.520081687065 a.u. + E2(TOT) = -0.707450373824 a.u. + Total MP2 energy = -229.350762946308 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 +[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 +[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 +[ 13 13 77 77]-0.01960 [ 13 13 42 40]-0.01810 [ 13 13 40 42]-0.01810 +[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.53/ 0.56 seconds. +--executable xintprc finished with status 0 in 1.14 seconds (walltime). + calling xncc + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc + @GETMEM-I, Allocated 7 MB of main memory. + +Running with 20 threads/proc + +Using DIIS to accelerate the convergence of T1 and T2 +Using DIIS to accelerate the convergence of T3 +Using immediate high-order contributions +Performing 2 CCSDT sub-iterations +Damping factor for T3: 0.000000 +Damping factor for T4: 0.000000 + +Transposes are coarse-threaded + +Memory limit: 167.638 GiB +Minimum memory requirement: 109.028 MiB +Compromise memory amount: 8.961 GiB +Optimal memory requirement: 92.002 GiB + +List Location Size Cached Hunks Est. Disk I/O +----------------- ---------- ----------- ------ ----- ------------- + + T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB + Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB + 18 1.755 MiB Yes - 318.085 MiB + 233 52.803 MiB Yes - 154.696 GiB + 30 9.615 MiB Yes - 12.536 GiB + 16 1.755 MiB Yes - 2.780 GiB + 25 1.755 MiB Yes - 289.609 MiB + 21 1.755 MiB No - 0 B + 10 329.156 KiB Yes - 530.379 MiB + 13 60.633 KiB Yes - 4.441 MiB + F(EA) 92:0 11.891 KiB Yes - 4.703 MiB + F(EM) 93:0 2.250 KiB Yes - 945.000 KiB + F(MI) 91:0 456 B Yes - 240.469 KiB + Q(AI) 190:2 2.250 KiB Yes - 810.000 KiB + Q(Ab,Ij) 50 1.755 MiB Yes - 2.623 GiB + QQ(Ab,Ij) 3 1.755 MiB Yes - 421.249 MiB + T(AI) 90:0 2.250 KiB Yes - 3.232 MiB + T(Ab,Ij) 46 1.755 MiB Yes - 3.243 GiB + W(Mn,Ij) 53 60.633 KiB Yes - 26.645 MiB + W~(Ab,Ej) 130 9.615 MiB Yes - 16.446 GiB + W~(EM,bj) 56 1.755 MiB Yes - 1.568 GiB + W~(Em,Bj) 58 1.755 MiB Yes - 1.877 GiB + W~(Ij,Mb) 110 329.156 KiB Yes - 351.979 MiB + W~~(Ab,Ej) 169 9.615 MiB Yes - 5.916 GiB + W~~(EM,bj) 76 1.755 MiB Yes - 789.841 MiB + W~~(Em,Bj) 78 1.755 MiB Yes - 789.841 MiB + W~~(Ij,Mb) 165 329.156 KiB Yes - 202.508 MiB + Z(AI) 90:2 2.250 KiB Yes - 810.000 KiB + Z(Ab,Ij) 63 1.755 MiB Yes - 631.873 MiB + Q(abc,ijk) Q3FILE 319.713 MiB Yes 1 18.733 GiB + T(abc,ijk) T3FILE 319.713 MiB Yes 1 56.200 GiB + T(abcd,ijkl) - 83.022 GiB No 1 0 B + T3_1 T3_1 319.713 MiB Yes 1 9.367 GiB + T3_2 T3_2 319.713 MiB Yes 1 4.683 GiB + T3_3 T3_3 319.713 MiB Yes 1 4.683 GiB + T3_4 T3_4 319.713 MiB Yes 1 4.683 GiB + T3_5 T3_5 319.713 MiB Yes 1 4.683 GiB + W(abc,ije) WABCIJE 4.602 GiB Yes 1 138.057 GiB + W(abm,ijk) WABMIJK 154.671 MiB Yes 1 4.531 GiB + Z(abc,ijk) Z3FILE 319.713 MiB Yes 1 51.516 GiB + Z(abcd,ijkl) - 83.022 GiB No 1 0 B + Z3_1 Z3_1 319.713 MiB Yes 1 9.367 GiB + Z3_2 Z3_2 319.713 MiB Yes 1 9.367 GiB + Z3_3 Z3_3 319.713 MiB Yes 1 9.367 GiB + Z3_4 Z3_4 319.713 MiB Yes 1 9.367 GiB + Z3_5 Z3_5 319.713 MiB Yes 1 9.367 GiB + +Simulation and memory analysis took 16.656 seconds + +MP2 correlation energy: -0.707450373824315 + +Non-iterative calculation of MP2 took 0.188 cpu seconds and 0.010 walltime seconds at 1.349 Gflops/sec + +Total MP2 energy: -229.350762946308038 + +Beginning iterative solution of CC4 equations: + +It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------- + 1 -0.763375159102744 3.28785e-03 6.98171e-03 4.80884e-04 22621.529 1196.376 + 2 -0.766433762900516 5.88798e-04 1.62319e-03 1.10295e-04 23062.492 1229.456 + 3 -0.766857072881060 1.23168e-04 2.49712e-04 3.48802e-05 23807.750 1282.923 + 4 -0.766869333160990 1.85847e-05 1.98072e-05 1.06542e-05 24460.077 1332.728 + 5 -0.766866389167529 1.49279e-06 1.58229e-06 2.17366e-06 25199.102 1390.896 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0297256743386 31 17 0.0116307205787 25 15 0.0075767455010 + 19 12 0.0286586556753 36 17 -0.0107385016684 21 14 -0.0074621820902 + 34 18 0.0227581299395 25 16 -0.0100970812397 45 17 0.0074604919856 + 23 18 0.0168465032737 27 16 -0.0093740175532 26 13 0.0071607167867 + 51 18 0.0135429419447 53 17 0.0076606092376 49 17 0.0066118894725 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1082304819777 23 19 12 18 -0.0301860542543 + 23 23 18 18 -0.0621899371619 36 19 18 18 -0.0274304417538 + 23 19 18 17 -0.0611568155877 19 36 18 18 -0.0274304417538 + 19 23 17 18 -0.0611568155877 19 23 12 18 -0.0229486425034 + 19 19 17 17 -0.0594078338407 23 19 18 12 -0.0229486425034 + 23 23 17 17 -0.0589677787849 19 23 18 17 -0.0213253760558 + 19 19 12 12 -0.0367239396211 23 19 17 18 -0.0213253760558 + 19 23 18 12 -0.0301860542543 + +It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------- + 6 -0.766866336061061 5.68331e-07 3.26099e-07 3.59252e-07 25462.752 1419.642 + 7 -0.766866267531340 1.02660e-07 3.63553e-08 4.61834e-08 25861.423 1441.941 + 8 -0.766866256888079 1.71035e-08 5.77081e-09 4.83505e-09 26140.130 1463.487 + +CC4 iterations converged in 8 cycles and 10757.452 seconds (1344.682 s/it.) at 11.883 Gflops/sec + +Total CC4 energy: -229.410178829371802 + + @CHECKOUT-I, Total execution time (CPU/WALL): 196656.36/ 10778.59 seconds. +--executable xncc finished with status 0 in 10780.64 seconds (walltime). + The final electronic energy is -229.410178829371802 a.u. + This computation required 10792.12 seconds (walltime). diff --git a/furan/cc-pvdz/CC/fura-gs-ccsd.out b/furan/cc-pvdz/CC/fura-gs-ccsd.out new file mode 100644 index 0000000..5ebcd4f --- /dev/null +++ b/furan/cc-pvdz/CC/fura-gs-ccsd.out @@ -0,0 +1,1029 @@ + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 + + nazare074.cluster + Thu Oct 15 11:17:07 CEST 2020 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Ketene -GS +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +*CFOUR(COORD=CARTESIAN,UNITS=BOHR + MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC + FROZEN_CORE=1 + CALC=CCSD,BASIS=PVDZ + SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) + +******************************************************************************** + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 cycles + CC_PROGRAM ICCPRO NCC [ 5] *** + 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 OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + 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 80 *** + 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 ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + 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 *** + 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 STANDARD [ 0] *** + 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 OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 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- 9 *** + 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 USE [ 0] *** + 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 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 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + @GETXYZ-I, 9 atoms read from ZMAT. + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 +******************************************************************************** + The full molecular point group is C2v . + 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 + ---------------------------------------------------------------- + C 6 0.00000000 -2.06365826 0.60031230 + C 6 0.00000000 2.06365826 0.60031230 + C 6 0.00000000 -1.35348578 -1.86356436 + C 6 0.00000000 1.35348578 -1.86356436 + O 8 0.00000000 0.00000000 2.13925312 + H 1 0.00000000 -3.86337287 1.53745675 + H 1 0.00000000 3.86337287 1.53745675 + H 1 0.00000000 -2.59168789 -3.47188071 + H 1 0.00000000 2.59168789 -3.47188071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C C C C O + [ 1] [ 2] [ 3] [ 4] [ 5] + C [ 1] 0.00000 + C [ 2] 2.18408 0.00000 + C [ 3] 1.35691 2.22931 0.00000 + C [ 4] 2.22931 1.35691 1.43247 0.00000 + O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 + H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 + H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 + H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 + H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 + + H H H H + [ 6] [ 7] [ 8] [ 9] + H [ 6] 0.00000 + H [ 7] 4.08882 0.00000 + H [ 8] 2.73491 4.32378 0.00000 + H [ 9] 4.32378 2.73491 2.74292 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 + There are 5 frozen-core orbitals. + There are 90 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 2.00 seconds. +--executable xjoda finished with status 0 in 2.56 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) *** +Ketene -GS + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 0.000000000000000 -2.063658260000000 0.600312302999175 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 8.00000000 1 3 1 1 1 +O #3 0.000000000000000 0.000000000000000 2.139253122999175 + 9 3 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 + 4 2 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 1 1 + 1.18500000000000 1.00000000000000 + 1.00000000 1 2 1 1 +H #4 0.000000000000000 -3.863372870000000 1.537456752999175 + 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 + 1.00000000 1 2 1 1 +H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 + 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 : 161.1082297788 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.05 SECONDS. + @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.42/ 1.43 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.45/ 1.49 seconds. + +Running with 20 threads/proc + +--executable xvmol finished with status 0 in 2.18 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja + @GETMEM-I, Allocated 95367 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf + There are 90 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 35 + 2 13 + 3 31 + 4 11 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 341888 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.001 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 9 2 6 1 + Beta population by irrep: 9 2 6 1 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 161.108229778788910 0.0000000000D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 1 -196.263249175407992 0.1098182460D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 2 -179.889864626336106 0.1675780025D+02 + current occupation vector + 9 1 7 1 + 9 1 7 1 + 3 -180.580457259652945 0.1772125138D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 4 -162.771013663095033 0.1566999730D+02 + current occupation vector + 8 2 7 1 + 8 2 7 1 + 5 -169.943224465301597 0.1454729382D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 6 -160.269967975315780 0.1454634919D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 7 -168.828658617537684 0.1395077743D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 8 -160.232275948463297 0.1395068492D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 9 -209.746508446745025 0.5520995458D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 10 -228.180230304181549 0.2015536648D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 11 -228.454713327495682 0.6531384936D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 12 -228.600329261507483 0.3196758217D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 13 -228.637509917234041 0.7498321731D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 14 -228.642938164599826 0.5250342791D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 15 -228.643241982659248 0.9795506231D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 16 -228.643308522550143 0.3593200395D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 17 -228.643312517846056 0.1473098013D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 18 -228.643312570337258 0.1244041229D-03 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 19 -228.643312572356052 0.2423484470D-04 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 20 -228.643312572476049 0.5414751593D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 21 -228.643312572485769 0.2003507219D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 22 -228.643312572485598 0.8833300562D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 23 -228.643312572484461 0.3139636784D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 24 -228.643312572486110 0.4136764657D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 25 -228.643312572485542 0.9839839787D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 26 -228.643312572486622 0.1838835018D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 27 -228.643312572484007 0.3228508794D-08 + current occupation vector + 9 2 6 1 + 9 2 6 1 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 36.0000000000000 + E(SCF)= -228.643312572484575 0.7981584282D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) + 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) + 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) + 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) + 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) + 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) + 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) + 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) + 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) + 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) + 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) + 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) + 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) + 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) + 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) + 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) + 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) + 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 19 38 0.1616454919 4.3985974562 B1 B1 (2) + 20 10 0.2028007990 5.5184902966 A1 A1 (1) + 21 55 0.2259953076 6.1496449623 B2 B2 (3) + 22 11 0.2331452351 6.3442043789 A1 A1 (1) + 23 81 0.2346526075 6.3852220682 A2 A2 (4) + 24 56 0.2409072580 6.5554197617 B2 B2 (3) + 25 12 0.3379830583 9.1969865830 A1 A1 (1) + 26 57 0.3670668300 9.9883962435 B2 B2 (3) + 27 13 0.4400792390 11.9751648999 A1 A1 (1) + 28 58 0.5035354267 13.7018955503 B2 B2 (3) + 29 14 0.5796551077 15.7732173745 A1 A1 (1) + 30 59 0.6027649445 16.4020680057 B2 B2 (3) + 31 39 0.6720867908 18.2884113425 B1 B1 (2) + 32 15 0.6949257331 18.9098905590 A1 A1 (1) + 33 60 0.7033703399 19.1396799905 B2 B2 (3) + 34 82 0.7176012567 19.5269229246 A2 A2 (4) + 35 61 0.7543801794 20.5277282917 B2 B2 (3) + 36 40 0.7622869649 20.7428828633 B1 B1 (2) + 37 16 0.7651070466 20.8196211868 A1 A1 (1) + 38 17 0.7917408050 21.5443625978 A1 A1 (1) + 39 83 0.8438632537 22.9626865338 A2 A2 (4) + 40 62 0.8844205187 24.0663058221 B2 B2 (3) + 41 18 0.9187910190 25.0015746820 A1 A1 (1) + 42 19 0.9547555380 25.9802189979 A1 A1 (1) + 43 63 0.9634112815 26.2157537519 B2 B2 (3) + 44 64 1.0592164869 28.8227459274 B2 B2 (3) + 45 41 1.0743328454 29.2340829566 B1 B1 (2) + 46 20 1.1352329173 30.8912581602 A1 A1 (1) + 47 65 1.1904894416 32.3948646279 B2 B2 (3) + 48 21 1.1908922750 32.4058262839 A1 A1 (1) + 49 42 1.2129419174 33.0058275576 B1 B1 (2) + 50 66 1.2581407748 34.2357509943 B2 B2 (3) + 51 84 1.2921641151 35.1615731515 A2 A2 (4) + 52 22 1.2994001068 35.3584744953 A1 A1 (1) + 53 43 1.3116428673 35.6916169462 B1 B1 (2) + 54 85 1.3649569984 37.1423682072 A2 A2 (4) + 55 44 1.5283489789 41.5884900335 B1 B1 (2) + 56 23 1.5439841774 42.0139454134 A1 A1 (1) + 57 67 1.5691624192 42.6990802047 B2 B2 (3) + 58 68 1.5969806595 43.4560530082 B2 B2 (3) + 59 24 1.7377154792 47.2856421455 A1 A1 (1) + 60 69 1.7438095776 47.4514709939 B2 B2 (3) + 61 86 1.7443895833 47.4672537511 A2 A2 (4) + 62 25 1.7729617500 48.2447419337 A1 A1 (1) + 63 45 1.8384391578 50.0264727818 B1 B1 (2) + 64 26 1.8727560698 50.9602834298 A1 A1 (1) + 65 46 1.9574193824 53.2640892885 B1 B1 (2) + 66 70 1.9863618073 54.0516527104 B2 B2 (3) + 67 71 2.0036624844 54.5224280672 B2 B2 (3) + 68 87 2.0489211710 55.7539795407 A2 A2 (4) + 69 27 2.0703324397 56.3366097828 A1 A1 (1) + 70 88 2.1357719213 58.1173086059 A2 A2 (4) + 71 28 2.1641427105 58.8893170284 A1 A1 (1) + 72 72 2.1880643996 59.5402592802 B2 B2 (3) + 73 47 2.1914898441 59.6334703659 B1 B1 (2) + 74 29 2.2271655184 60.6042548161 A1 A1 (1) + 75 73 2.2977715809 62.5255434529 B2 B2 (3) + 76 30 2.3793504210 64.7454165492 A1 A1 (1) + 77 89 2.5107047412 68.3197493175 A2 A2 (4) + 78 74 2.5407172731 69.1364318293 B2 B2 (3) + 79 75 2.6586433664 72.3453639681 B2 B2 (3) + 80 31 2.6718877167 72.7057610618 A1 A1 (1) + 81 32 2.8267951805 76.9210074510 A1 A1 (1) + 82 76 2.9419209269 80.0537382753 B2 B2 (3) + 83 77 2.9853767071 81.2362301695 B2 B2 (3) + 84 33 3.0013526923 81.6709588287 A1 A1 (1) + 85 48 3.2421725037 88.2239990462 B1 B1 (2) + 86 90 3.2857682253 89.4102989431 A2 A2 (4) + 87 34 3.4838249547 94.7996965407 A1 A1 (1) + 88 78 3.6959298762 100.5713648809 B2 B2 (3) + 89 79 3.7700022467 102.5869765541 B2 B2 (3) + 90 35 3.8341979240 104.3338297409 A1 A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.94/ 0.86 seconds. +--executable xvscf finished with status 0 in 1.37 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran + @GETMEM-I, Allocated 95367 MB of main memory. + Full RHF integral transformation + The following 5 MOs will be dropped: + 1 2 3 12 13 + There are 85 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 325108 AO integrals were read. + 240883 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 490042 AO integrals were read. + 386877 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 908743 AO integrals were read. + 712509 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 460725 AO integrals were read. + 398112 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4574476 1 44 1.2129419 2 + 2 -1.0834873 1 45 1.3116429 2 + 3 -0.7793049 1 46 1.5283490 2 + 4 -0.7372159 1 47 1.8384392 2 + 5 -0.5622006 1 48 1.9574194 2 + 6 -0.5366322 1 49 2.1914898 2 + 7 -0.6283417 2 50 3.2421725 2 + 8 -0.3944128 2 51 0.2259953 3 + 9 -1.0036038 3 52 0.2409073 3 + 10 -0.8050607 3 53 0.3670668 3 + 11 -0.6064453 3 54 0.5035354 3 + 12 -0.5741890 3 55 0.6027649 3 + 13 -0.3173264 4 56 0.7033703 3 + 14 0.2028008 1 57 0.7543802 3 + 15 0.2331452 1 58 0.8844205 3 + 16 0.3379831 1 59 0.9634113 3 + 17 0.4400792 1 60 1.0592165 3 + 18 0.5796551 1 61 1.1904894 3 + 19 0.6949257 1 62 1.2581408 3 + 20 0.7651070 1 63 1.5691624 3 + 21 0.7917408 1 64 1.5969807 3 + 22 0.9187910 1 65 1.7438096 3 + 23 0.9547555 1 66 1.9863618 3 + 24 1.1352329 1 67 2.0036625 3 + 25 1.1908923 1 68 2.1880644 3 + 26 1.2994001 1 69 2.2977716 3 + 27 1.5439842 1 70 2.5407173 3 + 28 1.7377155 1 71 2.6586434 3 + 29 1.7729618 1 72 2.9419209 3 + 30 1.8727561 1 73 2.9853767 3 + 31 2.0703324 1 74 3.6959299 3 + 32 2.1641427 1 75 3.7700022 3 + 33 2.2271655 1 76 0.2346526 4 + 34 2.3793504 1 77 0.7176013 4 + 35 2.6718877 1 78 0.8438633 4 + 36 2.8267952 1 79 1.2921641 4 + 37 3.0013527 1 80 1.3649570 4 + 38 3.4838250 1 81 1.7443896 4 + 39 3.8341979 1 82 2.0489212 4 + 40 0.1616455 2 83 2.1357719 4 + 41 0.6720868 2 84 2.5107047 4 + 42 0.7622870 2 85 3.2857682 4 + 43 1.0743328 2 +------------------------------------------------------------------------ + -1.45744763288719 -1.08348725881441 -0.779304929609897 + -0.737215942115339 -0.562200605497301 -0.536632223783724 + -0.628341663300699 -0.394412768193209 -1.00360380778026 + -0.805060667553655 -0.606445264032669 -0.574188966380078 + -0.317326442801090 0.202800799044599 0.233145235052782 + 0.337983058334004 0.440079239041159 0.579655107669000 + 0.694925733138531 0.765107046589679 0.791740804983910 + 0.918791018982032 0.954755538003189 1.13523291727329 + 1.19089227502871 1.29940010677049 1.54398417735024 + 1.73771547923282 1.77296175003401 1.87275606979175 + 2.07033243972521 2.16414271052282 2.22716551838589 + 2.37935042101669 2.67188771673553 2.82679518054224 + 3.00135269229820 3.48382495469438 3.83419792398046 + 0.161645491943529 0.672086790797680 0.762286964920328 + 1.07433284544462 1.21294191744913 1.31164286730943 + 1.52834897888630 1.83843915784915 1.95741938237798 + 2.19148984413109 3.24217250366571 0.225995307622873 + 0.240907258015995 0.367066829963131 0.503535426659975 + 0.602764944529835 0.703370339875812 0.754380179426906 + 0.884420518732559 0.963411281466499 1.05921648685572 + 1.19048944155892 1.25814077480321 1.56916241916196 + 1.59698065950503 1.74380957764511 1.98636180732934 + 2.00366248439902 2.18806439955680 2.29777158087759 + 2.54071727310046 2.65864336644143 2.94192092693438 + 2.98537670707142 3.69592987620463 3.77000224671010 + 0.234652607487977 0.717601256707210 0.843863253708071 + 1.29216411509331 1.36495699837027 1.74438958333340 + 2.04892117101004 2.13577192131677 2.51070474122043 + 3.28576822533544 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.97/ 0.46 seconds. +--executable xvtran finished with status 0 in 0.95 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc + @GETMEM-I, Allocated 95367 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 894479 + PPPH 640524 + PPHH 115497 + PHPH 63721 + PHHH 22938 + HHHH 1222 + + TOTAL 1738381 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -228.643312572485 a.u. + E2(AA) = -0.093684343380 a.u. + E2(AB) = -0.520081687065 a.u. + E2(TOT) = -0.707450373824 a.u. + Total MP2 energy = -229.350762946309 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 +[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 +[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 +[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810 +[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.91/ 0.33 seconds. +--executable xintprc finished with status 0 in 0.84 seconds (walltime). + calling xncc + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc + @GETMEM-I, Allocated 7 MB of main memory. + +Running with 20 threads/proc + +Using DIIS to accelerate the convergence of T1 and T2 +Using immediate high-order contributions +Damping factor for T3: 0.000000 +Damping factor for T4: 0.000000 + +Transposes are coarse-threaded + +Memory limit: 93.132 GiB +Minimum memory requirement: 12.286 MiB +Compromise memory amount: 49.883 MiB +Optimal memory requirement: 112.301 MiB + +List Location Size Cached Hunks Est. Disk I/O +----------------- ---------- ----------- ------ ----- ------------- + + T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB + Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB + 18 1.755 MiB Yes - 62.148 MiB + 233 52.803 MiB Yes - 792.042 MiB + 30 9.615 MiB Yes - 721.156 MiB + 16 1.755 MiB Yes - 240.463 MiB + 25 1.755 MiB Yes - 52.656 MiB + 21 1.755 MiB No - 0 B + 10 329.156 KiB Yes - 43.395 MiB + 13 60.633 KiB Yes - 909.492 KiB + F(EA) 92:0 11.891 KiB Yes - 1.045 MiB + F(EM) 93:0 2.250 KiB Yes - 135.000 KiB + F(MI) 91:0 456 B Yes - 46.758 KiB + T(AI) 90:0 2.250 KiB Yes - 609.750 KiB + T(Ab,Ij) 46 1.755 MiB Yes - 398.431 MiB + W(Mn,Ij) 53 60.633 KiB Yes - 1.776 MiB + W~(EM,bj) 56 1.755 MiB Yes - 131.640 MiB + W~(Em,Bj) 58 1.755 MiB Yes - 131.640 MiB + W~(Ij,Mb) 110 329.156 KiB Yes - 14.465 MiB + W~~(EM,bj) 76 1.755 MiB No - 0 B + W~~(Em,Bj) 78 1.755 MiB No - 0 B + Z(AI) 90:2 2.250 KiB Yes - 337.500 KiB + Z(Ab,Ij) 63 1.755 MiB Yes - 263.280 MiB + +Simulation and memory analysis took 0.077 seconds + +MP2 correlation energy: -0.707450373824291 + +Non-iterative calculation of MP2 took 0.394 cpu seconds and 0.030 walltime seconds at 0.427 Gflops/sec + +Total MP2 energy: -229.350762946308862 + +Beginning iterative solution of CCSD equations: + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 1 -0.710330365665595 2.59892e-02 9.89691e-03 7.860 0.765 + 2 -0.731384640061197 3.61814e-03 9.03347e-03 1.571 0.079 + 3 -0.731956756689663 6.18099e-03 3.24648e-03 1.506 0.075 + 4 -0.734581315377452 9.23994e-04 1.13972e-03 1.531 0.077 + 5 -0.734932040699374 9.96826e-04 5.56474e-04 1.481 0.074 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 12 0.0309648177093 31 17 0.0123907907787 45 17 0.0075254680442 + 19 17 -0.0302138663118 36 17 -0.0102686992189 53 17 0.0073321925679 + 34 18 0.0234076768743 25 16 -0.0097331201041 25 15 0.0071343499057 + 51 18 0.0134092938229 27 16 -0.0091252892083 37 16 0.0067244244367 + 23 18 0.0132355667898 26 13 0.0080302966500 31 12 0.0066813522839 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.0864840489887 23 19 12 18 -0.0263855510649 + 23 23 18 18 -0.0533861721483 19 36 18 18 -0.0238163966628 + 23 19 18 17 -0.0521565004034 36 19 18 18 -0.0238163966628 + 19 23 17 18 -0.0521565004034 23 19 18 12 -0.0208474757928 + 23 23 17 17 -0.0498991564072 19 23 12 18 -0.0208474757928 + 19 19 17 17 -0.0484235042025 19 23 18 17 -0.0189398489144 + 19 19 12 12 -0.0312865996647 23 19 17 18 -0.0189398489144 + 19 23 18 12 -0.0263855510649 + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 6 -0.734968831698199 2.86084e-04 1.13465e-04 1.517 0.076 + 7 -0.734971740268961 1.62289e-04 6.06563e-05 1.578 0.079 + 8 -0.734969631752116 6.77257e-05 1.63091e-05 2.199 0.111 + 9 -0.734969815111073 1.32823e-05 5.58533e-06 1.493 0.075 + 10 -0.734971505312760 8.66008e-06 1.03652e-06 1.442 0.072 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 12 0.0311108208578 31 17 0.0123104770427 45 17 0.0075336426648 + 19 17 -0.0310751115583 36 17 -0.0104046451078 53 17 0.0073074748217 + 34 18 0.0233782910697 25 16 -0.0097813817793 25 15 0.0071704017575 + 23 18 0.0138958024463 27 16 -0.0090967931430 37 16 0.0067229138479 + 51 18 0.0133887374494 26 13 0.0079464506357 31 12 0.0066841833155 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.0867689223810 23 19 12 18 -0.0263411202363 + 23 23 18 18 -0.0530761221864 19 36 18 18 -0.0238731069787 + 23 19 18 17 -0.0521126076824 36 19 18 18 -0.0238731069787 + 19 23 17 18 -0.0521126076824 19 23 12 18 -0.0208285247603 + 23 23 17 17 -0.0501399729337 23 19 18 12 -0.0208285247603 + 19 19 17 17 -0.0481872128411 19 23 18 17 -0.0187589163318 + 19 19 12 12 -0.0313367424144 23 19 17 18 -0.0187589163318 + 19 23 18 12 -0.0263411202363 + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 11 -0.734972180262170 1.72072e-06 5.59276e-07 1.560 0.078 + 12 -0.734972480248231 8.38584e-07 4.94736e-07 1.539 0.077 + 13 -0.734972635940772 2.99058e-07 2.02218e-07 1.434 0.072 + 14 -0.734972678637797 1.78596e-07 8.39001e-08 1.504 0.075 + 15 -0.734972684411973 1.00482e-07 3.34986e-08 1.495 0.075 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 12 0.0311117997502 31 17 0.0123110161388 45 17 0.0075336096766 + 19 17 -0.0310775780577 36 17 -0.0104053838287 53 17 0.0073075977232 + 34 18 0.0233793496166 25 16 -0.0097818792076 25 15 0.0071712368041 + 23 18 0.0138989328941 27 16 -0.0090973444397 37 16 0.0067231287655 + 51 18 0.0133887634099 26 13 0.0079470196131 31 12 0.0066844421404 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.0867703174851 23 19 12 18 -0.0263416496904 + 23 23 18 18 -0.0530767767631 19 36 18 18 -0.0238735919485 + 23 19 18 17 -0.0521127109067 36 19 18 18 -0.0238735919485 + 19 23 17 18 -0.0521127109067 19 23 12 18 -0.0208288165624 + 23 23 17 17 -0.0501411836645 23 19 18 12 -0.0208288165624 + 19 19 17 17 -0.0481870678656 19 23 18 17 -0.0187589863188 + 19 19 12 12 -0.0313378020825 23 19 17 18 -0.0187589863188 + 19 23 18 12 -0.0263416496904 + +It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------- + 16 -0.734972685409664 2.76339e-08 1.19149e-08 1.551 0.078 + +CCSD iterations converged in 16 cycles and 1.948 seconds (0.122 s/it.) at 13.622 Gflops/sec + +Total CCSD energy: -229.378285257894248 + + @CHECKOUT-I, Total execution time (CPU/WALL): 33.76/ 2.39 seconds. +--executable xncc finished with status 0 in 5.50 seconds (walltime). + The final electronic energy is -229.378285257894248 a.u. + This computation required 14.58 seconds (walltime). diff --git a/furan/cc-pvdz/CC/fura-gs-ccsdt.out b/furan/cc-pvdz/CC/fura-gs-ccsdt.out new file mode 100644 index 0000000..e6fbb8f --- /dev/null +++ b/furan/cc-pvdz/CC/fura-gs-ccsdt.out @@ -0,0 +1,1011 @@ + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 + + nazare074.cluster + Thu Oct 15 11:17:32 CEST 2020 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Ketene -GS +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +*CFOUR(COORD=CARTESIAN,UNITS=BOHR + MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC + FROZEN_CORE=1 + CALC=CCSDT,BASIS=PVDZ + SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) + +******************************************************************************** + ------------------------------------------------------------------- + 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 CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 cycles + CC_PROGRAM ICCPRO NCC [ 5] *** + 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 OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + 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 80 *** + 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 ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + 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 *** + 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 STANDARD [ 0] *** + 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 OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 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- 9 *** + 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 USE [ 0] *** + 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 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 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + @GETXYZ-I, 9 atoms read from ZMAT. + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 +******************************************************************************** + The full molecular point group is C2v . + 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 + ---------------------------------------------------------------- + C 6 0.00000000 -2.06365826 0.60031230 + C 6 0.00000000 2.06365826 0.60031230 + C 6 0.00000000 -1.35348578 -1.86356436 + C 6 0.00000000 1.35348578 -1.86356436 + O 8 0.00000000 0.00000000 2.13925312 + H 1 0.00000000 -3.86337287 1.53745675 + H 1 0.00000000 3.86337287 1.53745675 + H 1 0.00000000 -2.59168789 -3.47188071 + H 1 0.00000000 2.59168789 -3.47188071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C C C C O + [ 1] [ 2] [ 3] [ 4] [ 5] + C [ 1] 0.00000 + C [ 2] 2.18408 0.00000 + C [ 3] 1.35691 2.22931 0.00000 + C [ 4] 2.22931 1.35691 1.43247 0.00000 + O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 + H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 + H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 + H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 + H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 + + H H H H + [ 6] [ 7] [ 8] [ 9] + H [ 6] 0.00000 + H [ 7] 4.08882 0.00000 + H [ 8] 2.73491 4.32378 0.00000 + H [ 9] 4.32378 2.73491 2.74292 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 + There are 5 frozen-core orbitals. + There are 90 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 1.31 seconds. +--executable xjoda finished with status 0 in 1.79 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) *** +Ketene -GS + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 0.000000000000000 -2.063658260000000 0.600312302999175 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 8.00000000 1 3 1 1 1 +O #3 0.000000000000000 0.000000000000000 2.139253122999175 + 9 3 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 + 4 2 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 1 1 + 1.18500000000000 1.00000000000000 + 1.00000000 1 2 1 1 +H #4 0.000000000000000 -3.863372870000000 1.537456752999175 + 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 + 1.00000000 1 2 1 1 +H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 + 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 : 161.1082297788 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS. + @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.41/ 1.41 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.44/ 1.46 seconds. + +Running with 20 threads/proc + +--executable xvmol finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja + @GETMEM-I, Allocated 95367 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.51 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf + There are 90 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 35 + 2 13 + 3 31 + 4 11 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 341888 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.001 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 9 2 6 1 + Beta population by irrep: 9 2 6 1 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 161.108229778788910 0.0000000000D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 1 -196.263249175407992 0.1098182460D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 2 -179.889864626336106 0.1675780025D+02 + current occupation vector + 9 1 7 1 + 9 1 7 1 + 3 -180.580457259652945 0.1772125138D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 4 -162.771013663095033 0.1566999730D+02 + current occupation vector + 8 2 7 1 + 8 2 7 1 + 5 -169.943224465301597 0.1454729382D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 6 -160.269967975315780 0.1454634919D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 7 -168.828658617537684 0.1395077743D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 8 -160.232275948463297 0.1395068492D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 9 -209.746508446745025 0.5520995458D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 10 -228.180230304181549 0.2015536648D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 11 -228.454713327495682 0.6531384936D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 12 -228.600329261507483 0.3196758217D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 13 -228.637509917234041 0.7498321731D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 14 -228.642938164599826 0.5250342791D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 15 -228.643241982659248 0.9795506231D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 16 -228.643308522550143 0.3593200395D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 17 -228.643312517846056 0.1473098013D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 18 -228.643312570337258 0.1244041229D-03 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 19 -228.643312572356052 0.2423484470D-04 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 20 -228.643312572476049 0.5414751593D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 21 -228.643312572485769 0.2003507219D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 22 -228.643312572485598 0.8833300562D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 23 -228.643312572484461 0.3139636784D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 24 -228.643312572486110 0.4136764657D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 25 -228.643312572485542 0.9839839787D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 26 -228.643312572486622 0.1838835018D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 27 -228.643312572484007 0.3228508794D-08 + current occupation vector + 9 2 6 1 + 9 2 6 1 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 36.0000000000000 + E(SCF)= -228.643312572484575 0.7981584282D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) + 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) + 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) + 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) + 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) + 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) + 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) + 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) + 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) + 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) + 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) + 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) + 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) + 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) + 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) + 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) + 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) + 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 19 38 0.1616454919 4.3985974562 B1 B1 (2) + 20 10 0.2028007990 5.5184902966 A1 A1 (1) + 21 55 0.2259953076 6.1496449623 B2 B2 (3) + 22 11 0.2331452351 6.3442043789 A1 A1 (1) + 23 81 0.2346526075 6.3852220682 A2 A2 (4) + 24 56 0.2409072580 6.5554197617 B2 B2 (3) + 25 12 0.3379830583 9.1969865830 A1 A1 (1) + 26 57 0.3670668300 9.9883962435 B2 B2 (3) + 27 13 0.4400792390 11.9751648999 A1 A1 (1) + 28 58 0.5035354267 13.7018955503 B2 B2 (3) + 29 14 0.5796551077 15.7732173745 A1 A1 (1) + 30 59 0.6027649445 16.4020680057 B2 B2 (3) + 31 39 0.6720867908 18.2884113425 B1 B1 (2) + 32 15 0.6949257331 18.9098905590 A1 A1 (1) + 33 60 0.7033703399 19.1396799905 B2 B2 (3) + 34 82 0.7176012567 19.5269229246 A2 A2 (4) + 35 61 0.7543801794 20.5277282917 B2 B2 (3) + 36 40 0.7622869649 20.7428828633 B1 B1 (2) + 37 16 0.7651070466 20.8196211868 A1 A1 (1) + 38 17 0.7917408050 21.5443625978 A1 A1 (1) + 39 83 0.8438632537 22.9626865338 A2 A2 (4) + 40 62 0.8844205187 24.0663058221 B2 B2 (3) + 41 18 0.9187910190 25.0015746820 A1 A1 (1) + 42 19 0.9547555380 25.9802189979 A1 A1 (1) + 43 63 0.9634112815 26.2157537519 B2 B2 (3) + 44 64 1.0592164869 28.8227459274 B2 B2 (3) + 45 41 1.0743328454 29.2340829566 B1 B1 (2) + 46 20 1.1352329173 30.8912581602 A1 A1 (1) + 47 65 1.1904894416 32.3948646279 B2 B2 (3) + 48 21 1.1908922750 32.4058262839 A1 A1 (1) + 49 42 1.2129419174 33.0058275576 B1 B1 (2) + 50 66 1.2581407748 34.2357509943 B2 B2 (3) + 51 84 1.2921641151 35.1615731515 A2 A2 (4) + 52 22 1.2994001068 35.3584744953 A1 A1 (1) + 53 43 1.3116428673 35.6916169462 B1 B1 (2) + 54 85 1.3649569984 37.1423682072 A2 A2 (4) + 55 44 1.5283489789 41.5884900335 B1 B1 (2) + 56 23 1.5439841774 42.0139454134 A1 A1 (1) + 57 67 1.5691624192 42.6990802047 B2 B2 (3) + 58 68 1.5969806595 43.4560530082 B2 B2 (3) + 59 24 1.7377154792 47.2856421455 A1 A1 (1) + 60 69 1.7438095776 47.4514709939 B2 B2 (3) + 61 86 1.7443895833 47.4672537511 A2 A2 (4) + 62 25 1.7729617500 48.2447419337 A1 A1 (1) + 63 45 1.8384391578 50.0264727818 B1 B1 (2) + 64 26 1.8727560698 50.9602834298 A1 A1 (1) + 65 46 1.9574193824 53.2640892885 B1 B1 (2) + 66 70 1.9863618073 54.0516527104 B2 B2 (3) + 67 71 2.0036624844 54.5224280672 B2 B2 (3) + 68 87 2.0489211710 55.7539795407 A2 A2 (4) + 69 27 2.0703324397 56.3366097828 A1 A1 (1) + 70 88 2.1357719213 58.1173086059 A2 A2 (4) + 71 28 2.1641427105 58.8893170284 A1 A1 (1) + 72 72 2.1880643996 59.5402592802 B2 B2 (3) + 73 47 2.1914898441 59.6334703659 B1 B1 (2) + 74 29 2.2271655184 60.6042548161 A1 A1 (1) + 75 73 2.2977715809 62.5255434529 B2 B2 (3) + 76 30 2.3793504210 64.7454165492 A1 A1 (1) + 77 89 2.5107047412 68.3197493175 A2 A2 (4) + 78 74 2.5407172731 69.1364318293 B2 B2 (3) + 79 75 2.6586433664 72.3453639681 B2 B2 (3) + 80 31 2.6718877167 72.7057610618 A1 A1 (1) + 81 32 2.8267951805 76.9210074510 A1 A1 (1) + 82 76 2.9419209269 80.0537382753 B2 B2 (3) + 83 77 2.9853767071 81.2362301695 B2 B2 (3) + 84 33 3.0013526923 81.6709588287 A1 A1 (1) + 85 48 3.2421725037 88.2239990462 B1 B1 (2) + 86 90 3.2857682253 89.4102989431 A2 A2 (4) + 87 34 3.4838249547 94.7996965407 A1 A1 (1) + 88 78 3.6959298762 100.5713648809 B2 B2 (3) + 89 79 3.7700022467 102.5869765541 B2 B2 (3) + 90 35 3.8341979240 104.3338297409 A1 A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.67/ 0.87 seconds. +--executable xvscf finished with status 0 in 1.34 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran + @GETMEM-I, Allocated 95367 MB of main memory. + Full RHF integral transformation + The following 5 MOs will be dropped: + 1 2 3 12 13 + There are 85 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 325108 AO integrals were read. + 240883 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 490042 AO integrals were read. + 386877 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 908743 AO integrals were read. + 712509 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 460725 AO integrals were read. + 398112 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4574476 1 44 1.2129419 2 + 2 -1.0834873 1 45 1.3116429 2 + 3 -0.7793049 1 46 1.5283490 2 + 4 -0.7372159 1 47 1.8384392 2 + 5 -0.5622006 1 48 1.9574194 2 + 6 -0.5366322 1 49 2.1914898 2 + 7 -0.6283417 2 50 3.2421725 2 + 8 -0.3944128 2 51 0.2259953 3 + 9 -1.0036038 3 52 0.2409073 3 + 10 -0.8050607 3 53 0.3670668 3 + 11 -0.6064453 3 54 0.5035354 3 + 12 -0.5741890 3 55 0.6027649 3 + 13 -0.3173264 4 56 0.7033703 3 + 14 0.2028008 1 57 0.7543802 3 + 15 0.2331452 1 58 0.8844205 3 + 16 0.3379831 1 59 0.9634113 3 + 17 0.4400792 1 60 1.0592165 3 + 18 0.5796551 1 61 1.1904894 3 + 19 0.6949257 1 62 1.2581408 3 + 20 0.7651070 1 63 1.5691624 3 + 21 0.7917408 1 64 1.5969807 3 + 22 0.9187910 1 65 1.7438096 3 + 23 0.9547555 1 66 1.9863618 3 + 24 1.1352329 1 67 2.0036625 3 + 25 1.1908923 1 68 2.1880644 3 + 26 1.2994001 1 69 2.2977716 3 + 27 1.5439842 1 70 2.5407173 3 + 28 1.7377155 1 71 2.6586434 3 + 29 1.7729618 1 72 2.9419209 3 + 30 1.8727561 1 73 2.9853767 3 + 31 2.0703324 1 74 3.6959299 3 + 32 2.1641427 1 75 3.7700022 3 + 33 2.2271655 1 76 0.2346526 4 + 34 2.3793504 1 77 0.7176013 4 + 35 2.6718877 1 78 0.8438633 4 + 36 2.8267952 1 79 1.2921641 4 + 37 3.0013527 1 80 1.3649570 4 + 38 3.4838250 1 81 1.7443896 4 + 39 3.8341979 1 82 2.0489212 4 + 40 0.1616455 2 83 2.1357719 4 + 41 0.6720868 2 84 2.5107047 4 + 42 0.7622870 2 85 3.2857682 4 + 43 1.0743328 2 +------------------------------------------------------------------------ + -1.45744763288719 -1.08348725881441 -0.779304929609897 + -0.737215942115339 -0.562200605497301 -0.536632223783724 + -0.628341663300699 -0.394412768193209 -1.00360380778026 + -0.805060667553655 -0.606445264032669 -0.574188966380078 + -0.317326442801090 0.202800799044599 0.233145235052782 + 0.337983058334004 0.440079239041159 0.579655107669000 + 0.694925733138531 0.765107046589679 0.791740804983910 + 0.918791018982032 0.954755538003189 1.13523291727329 + 1.19089227502871 1.29940010677049 1.54398417735024 + 1.73771547923282 1.77296175003401 1.87275606979175 + 2.07033243972521 2.16414271052282 2.22716551838589 + 2.37935042101669 2.67188771673553 2.82679518054224 + 3.00135269229820 3.48382495469438 3.83419792398046 + 0.161645491943529 0.672086790797680 0.762286964920328 + 1.07433284544462 1.21294191744913 1.31164286730943 + 1.52834897888630 1.83843915784915 1.95741938237798 + 2.19148984413109 3.24217250366571 0.225995307622873 + 0.240907258015995 0.367066829963131 0.503535426659975 + 0.602764944529835 0.703370339875812 0.754380179426906 + 0.884420518732559 0.963411281466499 1.05921648685572 + 1.19048944155892 1.25814077480321 1.56916241916196 + 1.59698065950503 1.74380957764511 1.98636180732934 + 2.00366248439902 2.18806439955680 2.29777158087759 + 2.54071727310046 2.65864336644143 2.94192092693438 + 2.98537670707142 3.69592987620463 3.77000224671010 + 0.234652607487977 0.717601256707210 0.843863253708071 + 1.29216411509331 1.36495699837027 1.74438958333340 + 2.04892117101004 2.13577192131677 2.51070474122043 + 3.28576822533544 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.92/ 0.47 seconds. +--executable xvtran finished with status 0 in 0.95 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 894479 + PPPH 640524 + PPHH 115497 + PHPH 63721 + PHHH 22938 + HHHH 1222 + + TOTAL 1738381 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -228.643312572485 a.u. + E2(AA) = -0.093684343380 a.u. + E2(AB) = -0.520081687065 a.u. + E2(TOT) = -0.707450373824 a.u. + Total MP2 energy = -229.350762946309 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 +[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 +[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 +[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810 +[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.17/ 0.34 seconds. +--executable xintprc finished with status 0 in 0.81 seconds (walltime). + calling xncc + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc + @GETMEM-I, Allocated 7 MB of main memory. + +Running with 20 threads/proc + +Using DIIS to accelerate the convergence of T1 and T2 +Using immediate high-order contributions +Performing 3 CCSD sub-iterations +Damping factor for T3: 0.000000 +Damping factor for T4: 0.000000 + +Transposes are coarse-threaded + +Memory limit: 93.132 GiB +Minimum memory requirement: 68.171 MiB +Compromise memory amount: 715.873 MiB +Optimal memory requirement: 822.194 MiB + +List Location Size Cached Hunks Est. Disk I/O +----------------- ---------- ----------- ------ ----- ------------- + + T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB + Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB + 18 1.755 MiB Yes - 274.921 MiB + 233 52.803 MiB Yes - 51.050 GiB + 30 9.615 MiB Yes - 4.789 GiB + 16 1.755 MiB Yes - 1.418 GiB + 25 1.755 MiB Yes - 236.952 MiB + 21 1.755 MiB No - 0 B + 10 329.156 KiB Yes - 221.795 MiB + 13 60.633 KiB Yes - 3.553 MiB + F(EA) 92:0 11.891 KiB Yes - 4.703 MiB + F(EM) 93:0 2.250 KiB Yes - 675.000 KiB + F(MI) 91:0 456 B Yes - 220.430 KiB + Q(AI) 190:2 2.250 KiB Yes - 405.000 KiB + Q(Ab,Ij) 50 1.755 MiB Yes - 947.810 MiB + T(AI) 90:0 2.250 KiB Yes - 2.375 MiB + T(Ab,Ij) 46 1.755 MiB Yes - 1.777 GiB + W(Mn,Ij) 53 60.633 KiB Yes - 13.323 MiB + W~(Ab,Ej) 130 9.615 MiB Yes - 4.731 GiB + W~(EM,bj) 56 1.755 MiB Yes - 895.154 MiB + W~(Em,Bj) 58 1.755 MiB Yes - 1000.466 MiB + W~(Ij,Mb) 110 329.156 KiB Yes - 96.432 MiB + W~~(Ab,Ej) 169 9.615 MiB Yes - 1.972 GiB + W~~(EM,bj) 76 1.755 MiB Yes - 210.624 MiB + W~~(Em,Bj) 78 1.755 MiB Yes - 210.624 MiB + W~~(Ij,Mb) 165 329.156 KiB Yes - 67.503 MiB + Z(AI) 90:2 2.250 KiB Yes - 1.022 MiB + Z(Ab,Ij) 63 1.755 MiB Yes - 816.170 MiB + T(abc,ijk) T3FILE 319.713 MiB Yes 1 14.050 GiB + Z(abc,ijk) Z3FILE 319.713 MiB Yes 1 14.050 GiB + +Simulation and memory analysis took 2.716 seconds + +MP2 correlation energy: -0.707450373824291 + +Non-iterative calculation of MP2 took 0.089 cpu seconds and 0.005 walltime seconds at 2.822 Gflops/sec + +Total MP2 energy: -229.350762946308862 + +Beginning iterative solution of CCSDT equations: + +It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------- + 1 -0.761396515712305 5.32054e-03 1.23577e-02 1.50483e-03 53.963 2.710 + 2 -0.763231024720669 2.84291e-04 3.16802e-03 3.06462e-04 166.297 8.330 + 3 -0.764056715235343 1.05657e-04 1.02652e-03 1.27851e-04 163.458 8.187 + 4 -0.764248713424053 3.36063e-05 3.40254e-04 4.52491e-05 164.833 8.283 + 5 -0.764306507492691 1.62126e-05 1.18592e-04 1.81390e-05 163.320 8.185 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0307453101979 31 17 0.0115710690035 25 15 0.0075575670022 + 19 12 0.0293730023218 36 17 -0.0108277579830 45 17 0.0074421235645 + 34 18 0.0227360659951 25 16 -0.0102013312375 21 14 -0.0074114904981 + 23 18 0.0165996131329 27 16 -0.0094471179841 26 13 0.0073879709639 + 51 18 0.0134857543681 53 17 0.0076112997694 22 15 -0.0065998291459 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1056877817077 23 19 12 18 -0.0299063054292 + 23 23 18 18 -0.0613044001293 36 19 18 18 -0.0270360007383 + 23 19 18 17 -0.0600669509361 19 36 18 18 -0.0270360007383 + 19 23 17 18 -0.0600669509361 19 23 12 18 -0.0226926616609 + 23 23 17 17 -0.0584561253098 23 19 18 12 -0.0226926616609 + 19 19 17 17 -0.0581621873054 19 23 18 17 -0.0210584541816 + 19 19 12 12 -0.0365934941924 23 19 17 18 -0.0210584541816 + 19 23 18 12 -0.0299063054292 + +It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------- + 6 -0.764323026538578 2.97452e-06 4.25856e-05 7.83436e-06 166.103 8.332 + 7 -0.764328936237041 8.45049e-07 1.62347e-05 3.23184e-06 159.637 7.999 + 8 -0.764330915253402 1.60750e-07 6.38053e-06 1.39119e-06 159.569 7.993 + 9 -0.764331685282940 2.12600e-07 2.57485e-06 6.67873e-07 163.674 8.212 + 10 -0.764331953390088 1.28096e-07 1.04816e-06 3.40245e-07 162.688 8.156 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0307388727895 31 17 0.0115720951522 25 15 0.0075568588653 + 19 12 0.0293753428594 36 17 -0.0108267095141 45 17 0.0074419669160 + 34 18 0.0227371511283 25 16 -0.0102032251498 21 14 -0.0074128063418 + 23 18 0.0165928414765 27 16 -0.0094482705029 26 13 0.0073892431894 + 51 18 0.0134864557533 53 17 0.0076116631443 22 15 -0.0066014240484 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1056999392535 23 19 12 18 -0.0299060870498 + 23 23 18 18 -0.0613032053597 19 36 18 18 -0.0270381793830 + 23 19 18 17 -0.0600698688184 36 19 18 18 -0.0270381793830 + 19 23 17 18 -0.0600698688184 19 23 12 18 -0.0226924465502 + 23 23 17 17 -0.0584525648842 23 19 18 12 -0.0226924465502 + 19 19 17 17 -0.0581591939789 19 23 18 17 -0.0210606563251 + 19 19 12 12 -0.0365923448057 23 19 17 18 -0.0210606563251 + 19 23 18 12 -0.0299060870498 + +It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------- + 11 -0.764332062876228 7.13166e-08 4.33795e-07 1.70597e-07 159.364 7.982 + 12 -0.764332102477517 2.66336e-08 1.81180e-07 8.46321e-08 160.219 8.025 + 13 -0.764332120385917 1.06750e-08 7.76879e-08 4.18403e-08 162.393 8.137 + +CCSDT iterations converged in 13 cycles and 100.538 seconds (7.734 s/it.) at 67.271 Gflops/sec + +Total CCSDT energy: -229.407644692870491 + + @CHECKOUT-I, Total execution time (CPU/WALL): 2012.07/ 103.43 seconds. +--executable xncc finished with status 0 in 104.02 seconds (walltime). + The final electronic energy is -229.407644692870491 a.u. + This computation required 111.95 seconds (walltime). diff --git a/furan/cc-pvdz/CC/fura-gs-ccsdtq.out b/furan/cc-pvdz/CC/fura-gs-ccsdtq.out new file mode 100644 index 0000000..f4ce106 --- /dev/null +++ b/furan/cc-pvdz/CC/fura-gs-ccsdtq.out @@ -0,0 +1,1028 @@ + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 + + nazare115 + Thu Oct 15 14:34:58 CEST 2020 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Ketene -GS +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 + +*CFOUR(COORD=CARTESIAN,UNITS=BOHR + MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC + FROZEN_CORE=1 + CALC=CCSDTQ,BASIS=PVDZ + SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) + +******************************************************************************** + ------------------------------------------------------------------- + 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 CCSDTQ [ 46] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 cycles + CC_PROGRAM ICCPRO NCC [ 5] *** + 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 OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + 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 80 *** + 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 ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + 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 *** + 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 STANDARD [ 0] *** + 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 OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 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- 9 *** + 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 ON [ 1] *** + 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 USE [ 0] *** + 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 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 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + @GETXYZ-I, 9 atoms read from ZMAT. + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 +******************************************************************************** + The full molecular point group is C2v . + 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 + ---------------------------------------------------------------- + C 6 0.00000000 -2.06365826 0.60031230 + C 6 0.00000000 2.06365826 0.60031230 + C 6 0.00000000 -1.35348578 -1.86356436 + C 6 0.00000000 1.35348578 -1.86356436 + O 8 0.00000000 0.00000000 2.13925312 + H 1 0.00000000 -3.86337287 1.53745675 + H 1 0.00000000 3.86337287 1.53745675 + H 1 0.00000000 -2.59168789 -3.47188071 + H 1 0.00000000 2.59168789 -3.47188071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C C C C O + [ 1] [ 2] [ 3] [ 4] [ 5] + C [ 1] 0.00000 + C [ 2] 2.18408 0.00000 + C [ 3] 1.35691 2.22931 0.00000 + C [ 4] 2.22931 1.35691 1.43247 0.00000 + O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 + H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 + H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 + H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 + H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 + + H H H H + [ 6] [ 7] [ 8] [ 9] + H [ 6] 0.00000 + H [ 7] 4.08882 0.00000 + H [ 8] 2.73491 4.32378 0.00000 + H [ 9] 4.32378 2.73491 2.74292 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.1567470279 0.3098953647 0.3171773090 + Rotational constants (in MHz): + 4699.1583347524 9290.4306132155 9508.7378403410 + There are 5 frozen-core orbitals. + There are 90 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 2.12 seconds. +--executable xjoda finished with status 0 in 2.65 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) *** +Ketene -GS + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 0.000000000000000 -2.063658260000000 0.600312302999175 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 + 9 3 + 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 + 0.000000000000000E+000 + 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 + 0.000000000000000E+000 + 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 + 0.000000000000000E+000 + 64.7100000000000 0.101718000000000 -2.331200000000000E-002 + 0.000000000000000E+000 + 21.0600000000000 0.274740000000000 -6.395500000000000E-002 + 0.000000000000000E+000 + 7.49500000000000 0.448564000000000 -0.149981000000000 + 0.000000000000000E+000 + 2.79700000000000 0.285074000000000 -0.127262000000000 + 0.000000000000000E+000 + 0.521500000000000 1.520400000000000E-002 0.544529000000000 + 0.000000000000000E+000 + 0.159600000000000 -3.191000000000000E-003 0.580496000000000 + 1.00000000000000 + 4 2 + 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 + 2.00200000000000 0.209480000000000 0.000000000000000E+000 + 0.545600000000000 0.508557000000000 0.000000000000000E+000 + 0.151700000000000 0.468842000000000 1.00000000000000 + 1 1 + 0.550000000000000 1.00000000000000 + 8.00000000 1 3 1 1 1 +O #3 0.000000000000000 0.000000000000000 2.139253122999175 + 9 3 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 + 4 2 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 1 1 + 1.18500000000000 1.00000000000000 + 1.00000000 1 2 1 1 +H #4 0.000000000000000 -3.863372870000000 1.537456752999175 + 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 + 1.00000000 1 2 1 1 +H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 + 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 : 161.1082297788 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.05/ 0.08 SECONDS. + @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.31/ 2.32 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.37/ 2.46 seconds. + +Running with 20 threads/proc + +--executable xvmol finished with status 0 in 3.01 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja + @GETMEM-I, Allocated 95367 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.57 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf + There are 90 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 35 + 2 13 + 3 31 + 4 11 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 341888 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 9 2 6 1 + Beta population by irrep: 9 2 6 1 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 161.108229778788910 0.0000000000D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 1 -196.263249175407992 0.1098182460D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 2 -179.889864626336106 0.1675780025D+02 + current occupation vector + 9 1 7 1 + 9 1 7 1 + 3 -180.580457259652945 0.1772125138D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 4 -162.771013663095033 0.1566999730D+02 + current occupation vector + 8 2 7 1 + 8 2 7 1 + 5 -169.943224465301597 0.1454729382D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 6 -160.269967975315780 0.1454634919D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 7 -168.828658617537684 0.1395077743D+02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 8 -160.232275948463297 0.1395068492D+02 + current occupation vector + 8 3 6 1 + 8 3 6 1 + 9 -209.746508446745025 0.5520995458D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 10 -228.180230304181549 0.2015536648D+01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 11 -228.454713327495682 0.6531384936D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 12 -228.600329261507483 0.3196758217D+00 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 13 -228.637509917234041 0.7498321731D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 14 -228.642938164599826 0.5250342791D-01 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 15 -228.643241982659248 0.9795506231D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 16 -228.643308522550143 0.3593200395D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 17 -228.643312517846056 0.1473098013D-02 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 18 -228.643312570337258 0.1244041229D-03 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 19 -228.643312572356052 0.2423484470D-04 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 20 -228.643312572476049 0.5414751593D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 21 -228.643312572485769 0.2003507219D-05 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 22 -228.643312572485598 0.8833300562D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 23 -228.643312572484461 0.3139636784D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 24 -228.643312572486110 0.4136764657D-06 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 25 -228.643312572485542 0.9839839787D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 26 -228.643312572486622 0.1838835018D-07 + current occupation vector + 9 2 6 1 + 9 2 6 1 + 27 -228.643312572484007 0.3228508794D-08 + current occupation vector + 9 2 6 1 + 9 2 6 1 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 36.0000000000000 + E(SCF)= -228.643312572484575 0.7981584282D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) + 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) + 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) + 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) + 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) + 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) + 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) + 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) + 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) + 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) + 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) + 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) + 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) + 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) + 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) + 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) + 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) + 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 19 38 0.1616454919 4.3985974562 B1 B1 (2) + 20 10 0.2028007990 5.5184902966 A1 A1 (1) + 21 55 0.2259953076 6.1496449623 B2 B2 (3) + 22 11 0.2331452351 6.3442043789 A1 A1 (1) + 23 81 0.2346526075 6.3852220682 A2 A2 (4) + 24 56 0.2409072580 6.5554197617 B2 B2 (3) + 25 12 0.3379830583 9.1969865830 A1 A1 (1) + 26 57 0.3670668300 9.9883962435 B2 B2 (3) + 27 13 0.4400792390 11.9751648999 A1 A1 (1) + 28 58 0.5035354267 13.7018955503 B2 B2 (3) + 29 14 0.5796551077 15.7732173745 A1 A1 (1) + 30 59 0.6027649445 16.4020680057 B2 B2 (3) + 31 39 0.6720867908 18.2884113425 B1 B1 (2) + 32 15 0.6949257331 18.9098905590 A1 A1 (1) + 33 60 0.7033703399 19.1396799905 B2 B2 (3) + 34 82 0.7176012567 19.5269229246 A2 A2 (4) + 35 61 0.7543801794 20.5277282917 B2 B2 (3) + 36 40 0.7622869649 20.7428828633 B1 B1 (2) + 37 16 0.7651070466 20.8196211868 A1 A1 (1) + 38 17 0.7917408050 21.5443625978 A1 A1 (1) + 39 83 0.8438632537 22.9626865338 A2 A2 (4) + 40 62 0.8844205187 24.0663058221 B2 B2 (3) + 41 18 0.9187910190 25.0015746820 A1 A1 (1) + 42 19 0.9547555380 25.9802189979 A1 A1 (1) + 43 63 0.9634112815 26.2157537519 B2 B2 (3) + 44 64 1.0592164869 28.8227459274 B2 B2 (3) + 45 41 1.0743328454 29.2340829566 B1 B1 (2) + 46 20 1.1352329173 30.8912581602 A1 A1 (1) + 47 65 1.1904894416 32.3948646279 B2 B2 (3) + 48 21 1.1908922750 32.4058262839 A1 A1 (1) + 49 42 1.2129419174 33.0058275576 B1 B1 (2) + 50 66 1.2581407748 34.2357509943 B2 B2 (3) + 51 84 1.2921641151 35.1615731515 A2 A2 (4) + 52 22 1.2994001068 35.3584744953 A1 A1 (1) + 53 43 1.3116428673 35.6916169462 B1 B1 (2) + 54 85 1.3649569984 37.1423682072 A2 A2 (4) + 55 44 1.5283489789 41.5884900335 B1 B1 (2) + 56 23 1.5439841774 42.0139454134 A1 A1 (1) + 57 67 1.5691624192 42.6990802047 B2 B2 (3) + 58 68 1.5969806595 43.4560530082 B2 B2 (3) + 59 24 1.7377154792 47.2856421455 A1 A1 (1) + 60 69 1.7438095776 47.4514709939 B2 B2 (3) + 61 86 1.7443895833 47.4672537511 A2 A2 (4) + 62 25 1.7729617500 48.2447419337 A1 A1 (1) + 63 45 1.8384391578 50.0264727818 B1 B1 (2) + 64 26 1.8727560698 50.9602834298 A1 A1 (1) + 65 46 1.9574193824 53.2640892885 B1 B1 (2) + 66 70 1.9863618073 54.0516527104 B2 B2 (3) + 67 71 2.0036624844 54.5224280672 B2 B2 (3) + 68 87 2.0489211710 55.7539795407 A2 A2 (4) + 69 27 2.0703324397 56.3366097828 A1 A1 (1) + 70 88 2.1357719213 58.1173086059 A2 A2 (4) + 71 28 2.1641427105 58.8893170284 A1 A1 (1) + 72 72 2.1880643996 59.5402592802 B2 B2 (3) + 73 47 2.1914898441 59.6334703659 B1 B1 (2) + 74 29 2.2271655184 60.6042548161 A1 A1 (1) + 75 73 2.2977715809 62.5255434529 B2 B2 (3) + 76 30 2.3793504210 64.7454165492 A1 A1 (1) + 77 89 2.5107047412 68.3197493175 A2 A2 (4) + 78 74 2.5407172731 69.1364318293 B2 B2 (3) + 79 75 2.6586433664 72.3453639681 B2 B2 (3) + 80 31 2.6718877167 72.7057610618 A1 A1 (1) + 81 32 2.8267951805 76.9210074510 A1 A1 (1) + 82 76 2.9419209269 80.0537382753 B2 B2 (3) + 83 77 2.9853767071 81.2362301695 B2 B2 (3) + 84 33 3.0013526923 81.6709588287 A1 A1 (1) + 85 48 3.2421725037 88.2239990462 B1 B1 (2) + 86 90 3.2857682253 89.4102989431 A2 A2 (4) + 87 34 3.4838249547 94.7996965407 A1 A1 (1) + 88 78 3.6959298762 100.5713648809 B2 B2 (3) + 89 79 3.7700022467 102.5869765541 B2 B2 (3) + 90 35 3.8341979240 104.3338297409 A1 A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.39/ 1.56 seconds. +--executable xvscf finished with status 0 in 2.15 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran + @GETMEM-I, Allocated 95367 MB of main memory. + Full RHF integral transformation + The following 5 MOs will be dropped: + 1 2 3 12 13 + There are 85 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 325108 AO integrals were read. + 240883 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 490042 AO integrals were read. + 386877 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 908743 AO integrals were read. + 712509 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 460725 AO integrals were read. + 398112 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4574476 1 44 1.2129419 2 + 2 -1.0834873 1 45 1.3116429 2 + 3 -0.7793049 1 46 1.5283490 2 + 4 -0.7372159 1 47 1.8384392 2 + 5 -0.5622006 1 48 1.9574194 2 + 6 -0.5366322 1 49 2.1914898 2 + 7 -0.6283417 2 50 3.2421725 2 + 8 -0.3944128 2 51 0.2259953 3 + 9 -1.0036038 3 52 0.2409073 3 + 10 -0.8050607 3 53 0.3670668 3 + 11 -0.6064453 3 54 0.5035354 3 + 12 -0.5741890 3 55 0.6027649 3 + 13 -0.3173264 4 56 0.7033703 3 + 14 0.2028008 1 57 0.7543802 3 + 15 0.2331452 1 58 0.8844205 3 + 16 0.3379831 1 59 0.9634113 3 + 17 0.4400792 1 60 1.0592165 3 + 18 0.5796551 1 61 1.1904894 3 + 19 0.6949257 1 62 1.2581408 3 + 20 0.7651070 1 63 1.5691624 3 + 21 0.7917408 1 64 1.5969807 3 + 22 0.9187910 1 65 1.7438096 3 + 23 0.9547555 1 66 1.9863618 3 + 24 1.1352329 1 67 2.0036625 3 + 25 1.1908923 1 68 2.1880644 3 + 26 1.2994001 1 69 2.2977716 3 + 27 1.5439842 1 70 2.5407173 3 + 28 1.7377155 1 71 2.6586434 3 + 29 1.7729618 1 72 2.9419209 3 + 30 1.8727561 1 73 2.9853767 3 + 31 2.0703324 1 74 3.6959299 3 + 32 2.1641427 1 75 3.7700022 3 + 33 2.2271655 1 76 0.2346526 4 + 34 2.3793504 1 77 0.7176013 4 + 35 2.6718877 1 78 0.8438633 4 + 36 2.8267952 1 79 1.2921641 4 + 37 3.0013527 1 80 1.3649570 4 + 38 3.4838250 1 81 1.7443896 4 + 39 3.8341979 1 82 2.0489212 4 + 40 0.1616455 2 83 2.1357719 4 + 41 0.6720868 2 84 2.5107047 4 + 42 0.7622870 2 85 3.2857682 4 + 43 1.0743328 2 +------------------------------------------------------------------------ + -1.45744763288719 -1.08348725881441 -0.779304929609897 + -0.737215942115339 -0.562200605497301 -0.536632223783724 + -0.628341663300699 -0.394412768193209 -1.00360380778026 + -0.805060667553655 -0.606445264032669 -0.574188966380078 + -0.317326442801090 0.202800799044599 0.233145235052782 + 0.337983058334004 0.440079239041159 0.579655107669000 + 0.694925733138531 0.765107046589679 0.791740804983910 + 0.918791018982032 0.954755538003189 1.13523291727329 + 1.19089227502871 1.29940010677049 1.54398417735024 + 1.73771547923282 1.77296175003401 1.87275606979175 + 2.07033243972521 2.16414271052282 2.22716551838589 + 2.37935042101669 2.67188771673553 2.82679518054224 + 3.00135269229820 3.48382495469438 3.83419792398046 + 0.161645491943529 0.672086790797680 0.762286964920328 + 1.07433284544462 1.21294191744913 1.31164286730943 + 1.52834897888630 1.83843915784915 1.95741938237798 + 2.19148984413109 3.24217250366571 0.225995307622873 + 0.240907258015995 0.367066829963131 0.503535426659975 + 0.602764944529835 0.703370339875812 0.754380179426906 + 0.884420518732559 0.963411281466499 1.05921648685572 + 1.19048944155892 1.25814077480321 1.56916241916196 + 1.59698065950503 1.74380957764511 1.98636180732934 + 2.00366248439902 2.18806439955680 2.29777158087759 + 2.54071727310046 2.65864336644143 2.94192092693438 + 2.98537670707142 3.69592987620463 3.77000224671010 + 0.234652607487977 0.717601256707210 0.843863253708071 + 1.29216411509331 1.36495699837027 1.74438958333340 + 2.04892117101004 2.13577192131677 2.51070474122043 + 3.28576822533544 + @CHECKOUT-I, Total execution time (CPU/WALL): 11.75/ 1.06 seconds. +--executable xvtran finished with status 0 in 2.07 seconds (walltime). + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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 894479 + PPPH 640524 + PPHH 115497 + PHPH 63721 + PHHH 22938 + HHHH 1222 + + TOTAL 1738381 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -228.643312572485 a.u. + E2(AA) = -0.093684343380 a.u. + E2(AB) = -0.520081687065 a.u. + E2(TOT) = -0.707450373824 a.u. + Total MP2 energy = -229.350762946309 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 +[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 +[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 +[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810 +[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.13/ 0.65 seconds. +--executable xintprc finished with status 0 in 1.19 seconds (walltime). + calling xncc + --invoking executable-- +/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc + @GETMEM-I, Allocated 7 MB of main memory. + +Running with 20 threads/proc + +Using DIIS to accelerate the convergence of T1 and T2 +Using DIIS to accelerate the convergence of T3 +Using immediate high-order contributions +Performing 2 CCSDT sub-iterations +Damping factor for T3: 0.000000 +Damping factor for T4: 0.000000 + +Transposes are coarse-threaded + +Memory limit: 93.132 GiB +Minimum memory requirement: 10.986 GiB +Compromise memory amount: 177.337 GiB +Optimal memory requirement: 343.473 GiB + +List Location Size Cached Hunks Est. Disk I/O +----------------- ---------- ----------- ------ ----- ------------- + + T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB + Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB + 18 1.755 MiB Yes - 265.429 MiB + 233 52.803 MiB Yes - 150.055 GiB + 30 9.615 MiB Yes - 10.986 GiB + 16 1.755 MiB Yes - 3.243 GiB + 25 1.755 MiB Yes - 236.952 MiB + 21 1.755 MiB No - 0 B + 10 329.156 KiB Yes - 472.519 MiB + 13 60.633 KiB Yes - 2.665 MiB + F(EA) 92:0 11.891 KiB Yes - 5.400 MiB + F(EM) 93:0 2.250 KiB Yes - 978.750 KiB + F(MI) 91:0 456 B Yes - 307.266 KiB + Q(AI) 190:2 2.250 KiB Yes - 810.000 KiB + Q(Ab,Ij) 50 1.755 MiB Yes - 2.623 GiB + QQ(Ab,Ij) 3 1.755 MiB Yes - 447.577 MiB + T(AI) 90:0 2.250 KiB Yes - 2.474 MiB + T(Ab,Ij) 46 1.755 MiB Yes - 3.397 GiB + W(Mn,Ij) 53 60.633 KiB Yes - 44.988 MiB + W~(Ab,Ej) 130 9.615 MiB Yes - 16.165 GiB + W~(EM,bj) 56 1.755 MiB Yes - 1.928 GiB + W~(Em,Bj) 58 1.755 MiB Yes - 2.700 GiB + W~(Ij,Mb) 110 329.156 KiB Yes - 332.692 MiB + W~~(Ab,Ej) 169 9.615 MiB Yes - 5.916 GiB + W~~(EM,bj) 76 1.755 MiB Yes - 631.873 MiB + W~~(Em,Bj) 78 1.755 MiB Yes - 631.873 MiB + W~~(Ij,Mb) 165 329.156 KiB Yes - 202.508 MiB + Z(AI) 90:2 2.250 KiB Yes - 810.000 KiB + Z(Ab,Ij) 63 1.755 MiB Yes - 631.873 MiB + Q(abc,ijk) Q3FILE 319.713 MiB Yes 1 18.733 GiB + T(abc,ijk) T3FILE 319.713 MiB Yes 1 65.566 GiB + T(abcd,ijkl) T4FILE 83.022 GiB No 4 3735.986 GiB + T3_1 T3_1 319.713 MiB Yes 1 9.367 GiB + T3_2 T3_2 319.713 MiB Yes 1 4.683 GiB + T3_3 T3_3 319.713 MiB Yes 1 4.683 GiB + T3_4 T3_4 319.713 MiB Yes 1 4.683 GiB + T3_5 T3_5 319.713 MiB Yes 1 4.683 GiB + W(abc,ije) WABCIJE 4.602 GiB Yes 1 276.115 GiB + W(abf,ijn) WABFIJN 853.370 MiB Yes 1 25.001 GiB + W(abf,inj) WABFINJ 1.545 GiB Yes 1 46.340 GiB + W(abm,ijk) WABMIJK 154.671 MiB Yes 1 9.063 GiB + W(mnd,jkl) WMNDJKL 28.065 MiB Yes 1 841.961 MiB + Z(abc,ijk) Z3FILE 319.713 MiB Yes 1 51.516 GiB + Z(abcd,ijkl) Z4FILE 83.022 GiB No 4 3735.986 GiB + Z3_1 Z3_1 319.713 MiB Yes 1 9.367 GiB + Z3_2 Z3_2 319.713 MiB Yes 1 9.367 GiB + Z3_3 Z3_3 319.713 MiB Yes 1 9.367 GiB + Z3_4 Z3_4 319.713 MiB Yes 1 9.367 GiB + Z3_5 Z3_5 319.713 MiB Yes 1 9.367 GiB + +Simulation and memory analysis took 246.367 seconds + +MP2 correlation energy: -0.707450373824291 + +Non-iterative calculation of MP2 took 0.327 cpu seconds and 0.017 walltime seconds at 0.777 Gflops/sec + +Total MP2 energy: -229.350762946308862 + +Beginning iterative solution of CCSDTQ equations: + +It. Correlation Energy T1 Residual T2 Residual T3 Residual T4 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------------------- + 1 -0.759137461775374 3.25613e-03 5.40842e-03 4.76332e-04 5.97398e-05 27293.020 5029.234 + 2 -0.765974884486305 7.18487e-04 2.77254e-03 7.09656e-05 1.22459e-04 244203.600 58948.004 + 3 -0.766487440625816 1.32975e-04 3.64550e-04 2.75956e-05 2.73513e-05 262494.763 41030.113 + 4 -0.766627050849718 3.32152e-05 1.33722e-04 1.03871e-05 1.53179e-05 268604.178 30213.125 + 5 -0.766644673851899 3.56368e-06 2.00731e-05 3.03661e-06 6.19820e-06 271772.975 22180.286 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0299554171441 31 17 0.0116102497247 25 15 0.0075950397181 + 19 12 0.0287554436410 36 17 -0.0107605660048 21 14 -0.0074637602681 + 34 18 0.0227430138950 25 16 -0.0100926773043 45 17 0.0074527866712 + 23 18 0.0168081937403 27 16 -0.0094000341572 26 13 0.0072107996075 + 51 18 0.0135307664993 53 17 0.0076536679500 49 17 0.0065989280229 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1081697782235 23 19 12 18 -0.0301925687631 + 23 23 18 18 -0.0621082291040 36 19 18 18 -0.0274088510026 + 23 19 18 17 -0.0611153224610 19 36 18 18 -0.0274088510026 + 19 23 17 18 -0.0611153224610 19 23 12 18 -0.0229450277327 + 19 19 17 17 -0.0592567104918 23 19 18 12 -0.0229450277327 + 23 23 17 17 -0.0589716241287 19 23 18 17 -0.0213510875554 + 19 19 12 12 -0.0366992415363 23 19 17 18 -0.0213510875554 + 19 23 18 12 -0.0301925687631 + +It. Correlation Energy T1 Residual T2 Residual T3 Residual T4 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------------------- + 6 -0.766651521413942 1.58611e-06 7.29587e-06 1.11425e-06 3.07594e-06 276200.302 24018.124 + 7 -0.766653320142007 7.58206e-07 1.91374e-06 4.46696e-07 1.59012e-06 273767.645 22420.691 + 8 -0.766653963270390 2.39970e-07 4.88721e-07 1.78961e-07 8.04424e-07 274249.527 22247.423 + 9 -0.766654139150392 2.96953e-08 2.15357e-07 7.63380e-08 3.99978e-07 273563.775 22352.628 + 10 -0.766654208776797 1.60751e-08 6.46856e-08 3.45466e-08 1.98535e-07 271852.489 22006.045 + + A I A I A I +-------------------------- -------------------------- -------------------------- + 19 17 -0.0299484258823 31 17 0.0116110540428 25 15 0.0075947066740 + 19 12 0.0287525658366 36 17 -0.0107596967714 21 14 -0.0074645148725 + 34 18 0.0227447438009 25 16 -0.0100927354553 45 17 0.0074527511924 + 23 18 0.0168032993414 27 16 -0.0094003045394 26 13 0.0072119170024 + 51 18 0.0135313355816 53 17 0.0076540487120 49 17 0.0065991592359 + + A B I J A B I J +------------------------------------ ------------------------------------ + 19 19 18 18 -0.1081862316258 23 19 12 18 -0.0301945407259 + 23 23 18 18 -0.0621145852950 19 36 18 18 -0.0274134330092 + 23 19 18 17 -0.0611190783348 36 19 18 18 -0.0274134330092 + 19 23 17 18 -0.0611190783348 19 23 12 18 -0.0229470254900 + 19 19 17 17 -0.0592601149358 23 19 18 12 -0.0229470254900 + 23 23 17 17 -0.0589717799103 19 23 18 17 -0.0213536946113 + 19 19 12 12 -0.0366979941182 23 19 17 18 -0.0213536946113 + 19 23 18 12 -0.0301945407259 + +It. Correlation Energy T1 Residual T2 Residual T3 Residual T4 Residual CPU Time (s) Walltime (s) +------------------------------------------------------------------------------------------------- + +CCSDTQ iterations converged in 10 cycles and 270445.905 seconds (27044.591 s/it.) at 13.022 Gflops/sec + +Total CCSDTQ energy: -229.409966781261375 + + @CHECKOUT-I, Total execution time (CPU/WALL): 2444295.19/ 270694.34 seconds. +--executable xncc finished with status 0 in 270699.30 seconds (walltime). + The final electronic energy is -229.409966781261375 a.u. + This computation required 270712.42 seconds (walltime). diff --git a/furan/cc-pvdz/FromDenis.txt b/furan/cc-pvdz/FromDenis.txt deleted file mode 100644 index 990050e..0000000 --- a/furan/cc-pvdz/FromDenis.txt +++ /dev/null @@ -1,26 +0,0 @@ -Cfour -HF -228.643312572484575 -MP2 -229.350762946309 -0.707450373824 -CCSD -229.378285257894248 -0.734972685409664 -CC3 -229.409042621239877 -0.765730048755297 -CCSDT -229.407644692870491 -0.764332120385917 -CC4 -229.410178829371802 -0.766866256888079 -CCSDTQ -229.409966781261375 -0.76665420877679 - -Dalton -HF -228.643312572485 -MP2 -229.3507629658025451 -0.7074503933 -CC2 -229.360495928343 -0.7171833559 -CCSD -229.3782852538 -0.7349726813 -CC3 -229.4090426487 -0.7657300762 - -MRCC -HF -228.6433125723933699 -MP2 -229.350762954683 -0.7074503823 -CCSD -229.37828519649 -0.734972624097 -CC3 -229.409042619076 -0.7657300467 -CCSDT -229.407644699645 -0.7643321273 -CC4 -229.410178825868 -0.7668662535 - -CISD -229.260645347830 -0.6173327754 -CISDT -229.27741998 -0.6341074076