--invoking executable xjoda ************************************************************************* <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> ************************************************************************* **************************************************************** * CFOUR Coupled-Cluster techniques for Computational Chemistry * **************************************************************** Department of Chemistry Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 78712, USA D-55099 Mainz, Germany Version 1.2 tci7-7-19.local Mi 10. Nov 15:40:18 CET 2010 integer*8 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- Geometry optimization at the MkMRCCSD level C H 1 R* H 1 R* 2 A* R = 1.12 A = 101. *CFOUR(CALC=CCSD,MRCC=MK,CC_PROG=ECC,BASIS=PVDZ REF=TCSCF,CORE=2-0-1-0,ACTIVE=1-1-0-0 SCF_CONV=10,CC_CONV=10,LINEQ_CONV=10,GEO_CONV=10) ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL FIRST [ 1] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC TCSCF [ 3] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 100000000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR NR [ 0] *** GEO_CONV ICONTL 10 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS PVDZ [ 13] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** TRANGRAD IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO ECC [ 1] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 1 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM ABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** CORE_ORBITA IACTIV 2, 0, 1, 0, ACTIVE_ORBI ICORE 1, 1, 0, 0, DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** INPUT_MRCC IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** DIAG_MRCC IEOMST 10D- 0 *** NEWNORM INEWNO OFF [ 0] *** TESTSUITE ITESTS OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** SPINORBIT ISOCAL OFF [ 0] *** DCT IDCT OFF [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_PRINT IPPRIN 0 *** COMM_SIZE IPSIZE *** *** PARA_INT IPINTS ON [ 1] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** BREIT IBREIT OFF [ 0] *** MEM_UNIT IMEMU INTEGERWORDS [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** GENBAS_4 IGNBS4 0 *** SPIN_SCAL ISCSMP OFF [ 0] *** NACOUPLING IVCOUP OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** VIBPHASE ISETPH STANDARD [ 0] *** MRCC IMRCCC MK [ 1] *** SEQUENCE ISEQUE OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** CONTINUUM ICONTU NONE [ 0] *** SCF_NOSTOP ISCFST OFF [ 0] *** CONSTANT ICONST OLD [ 1] *** EOM_MRCC IMRCCE OLD [ 0] *** EOM_ORDER IEXORD ENERGY [ 0] *** TRIP_ALGORI ITRALG NORMAL [ 0] *** QRHFGUES IQGUES OFF [ 0] *** ZSCALE_EXP IZEXPS OFF [ 0] *** BOX_POTENT IPIAB OFF [ 0] *** KEYWORD_OUT IDMPKW NO [ 0] *** GIMIC IGIMIC OFF [ 0] *** ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : Geometry optimization at the MkMRCCSD level There are 2 unique internal coordinates. Of these, 2 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- C H 1 R H 1 R 2 A *Initial values for internal coordinates* Name Value R 1.1200000000 A 101.0000000000 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 7.0791400499 11.1978142954 19.2467019543 Rotational constants (in MHz): 212227.3093406513 335702.0742139704 577001.6895646782 ******************************************************************************** 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 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 5.97591 a.u. *There are 2 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 2 coordinates. *The optimization is unconstrained and your Z-matrix is great. -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19361072 H 1 0.00000000 -1.63313857 -1.15264483 H 1 0.00000000 1.63313857 -1.15264483 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12000 0.00000 H [ 3] 1.12000 1.72844 0.00000 Rotational constants (in cm-1): 7.0791400499 19.2467019543 11.1978142954 Rotational constants (in MHz): 212227.3093406514 577001.6895646787 335702.0742139707 There are 24 basis functions. 0.62 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.193610719150725 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.633138571934133 -1.152644828776605 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 : 5.9759135987 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.56 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0725441344302 -34.6982574574227 Current expansion coefficients: c1= 0.9763617 c2=-0.2161429 1 -35.091832144706771 0.1119424056D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.9008416397990 -37.3882142419356 Current expansion coefficients: c1= 0.0120934 c2=-0.9999269 2 -37.388285541440446 0.1070694368D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4355652342969 -38.3576634089563 Current expansion coefficients: c1= 0.9018824 c2=-0.4319817 3 -38.458758441978020 0.2814958089D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8537710512768 -38.6125247275336 Current expansion coefficients: c1= 0.9752914 c2=-0.2209223 4 -38.866819142971174 0.2452876699D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8790473662618 -38.5042718103193 Current expansion coefficients: c1= 0.9740165 c2=-0.2264771 5 -38.900467674047270 0.3187947667D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8796527946697 -38.4131198095443 Current expansion coefficients: c1= 0.9781974 c2=-0.2076774 6 -38.901673859904960 0.6224198517D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801014604467 -38.3775683692267 Current expansion coefficients: c1= 0.9798580 c2=-0.1996955 7 -38.901878477759780 0.4168863278D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802062280711 -38.3624768694532 Current expansion coefficients: c1= 0.9802341 c2=-0.1978413 8 -38.902191860418455 0.1876167244D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802469403431 -38.3818288143760 Current expansion coefficients: c1= 0.9794837 c2=-0.2015236 9 -38.902278027118783 0.3413685654D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802421186718 -38.3764176562682 Current expansion coefficients: c1= 0.9796634 c2=-0.2006481 10 -38.902302181808111 0.4061132123D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802713158698 -38.3819462229047 Current expansion coefficients: c1= 0.9794780 c2=-0.2015511 11 -38.902304827925896 0.3280923678D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802741707115 -38.3806657720736 Current expansion coefficients: c1= 0.9795283 c2=-0.2013067 12 -38.902306167316802 0.9210259424D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802755052119 -38.3805069576767 Current expansion coefficients: c1= 0.9795355 c2=-0.2012715 13 -38.902306175969038 0.7628979592D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802758496009 -38.3805036892852 Current expansion coefficients: c1= 0.9795359 c2=-0.2012694 14 -38.902306177069875 0.3855322245D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802758892923 -38.3804962141901 Current expansion coefficients: c1= 0.9795362 c2=-0.2012679 15 -38.902306177100101 0.3643503248D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759106531 -38.3804964794407 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 16 -38.902306177105821 0.1659582907D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759095339 -38.3804963219273 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 17 -38.902306177106816 0.4465475100D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759110016 -38.3804964567358 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 18 -38.902306177107079 0.3602075973D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111417 -38.3804964368179 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 19 -38.902306177107064 0.3097793446D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111751 -38.3804964350156 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 20 -38.902306177106922 0.1062054764D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111915 -38.3804964350155 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 21 -38.902306177106880 0.3767368210D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111882 -38.3804964352611 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 22 -38.902306177106865 0.1213567201D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111898 -38.3804964352062 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 23 -38.902306177106851 0.5119410585D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802759111903 -38.3804964351919 Current expansion coefficients: c1= 0.9795363 c2=-0.2012678 24 -38.902306177106908 0.1376861695D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 8.00000000000000 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2895056992 -307.2030727147 A1 A1 (1) 2 2 -0.8036199031 -21.8676096277 A1 A1 (1) 3 16 -0.5502598853 -14.9733329399 B2 B2 (3) 4 3 -0.4533477226 -12.3362188834 A1 A1 (1) 5 12 0.1858352453 5.0568341868 B1 B1 (2) 6 4 0.1966465069 5.3510235758 A1 A1 (1) 7 17 0.2607657108 7.0957958445 B2 B2 (3) 8 18 0.5859253650 15.9438399967 B2 B2 (3) 9 13 0.6837656664 18.6062099919 B1 B1 (2) 10 5 0.6951571772 18.9161887634 A1 A1 (1) 11 6 0.7849191772 21.3587369978 A1 A1 (1) 12 19 0.8603498522 23.4113100475 B2 B2 (3) 13 7 1.0100905070 27.4859604791 A1 A1 (1) 14 8 1.1984835049 32.6123946538 A1 A1 (1) 15 14 1.2154338662 33.0736374402 B1 B1 (2) 16 23 1.2177798665 33.1374753555 A2 A2 (4) 17 9 1.7434524587 47.4417540238 A1 A1 (1) 18 20 1.7642252282 48.0070098289 B2 B2 (3) 19 21 1.9260780799 52.4112498978 B2 B2 (3) 20 24 2.0015051980 54.4637261583 A2 A2 (4) 21 15 2.0144538592 54.8160771489 B1 B1 (2) 22 10 2.2985526856 62.5467993568 A1 A1 (1) 23 11 2.6354731701 71.7148719785 A1 A1 (1) 24 22 2.7334513283 74.3809932472 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.03 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2895057 1 14 2.6354732 1 2 -0.8036199 1 15 0.1858352 2 3 -0.4533477 1 16 0.6837657 2 4 0.1858352 2 17 1.2154339 2 5 -0.5502599 3 18 2.0144539 2 6 -0.4533477 1 19 0.2607657 3 7 0.1966465 1 20 0.5859254 3 8 0.6951572 1 21 0.8603499 3 9 0.7849192 1 22 1.7642252 3 10 1.0100905 1 23 1.9260781 3 11 1.1984835 1 24 2.7334513 3 12 1.7434525 1 25 1.2177799 4 13 2.2985527 1 26 2.0015052 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 6 9]-0.71820 [ 4 4 9 6]-0.71820 [ 4 4 7 7]-0.36166 [ 4 4 16 15]-0.30074 [ 4 4 15 16]-0.30074 [ 4 4 6 8] 0.29105 [ 4 4 8 6] 0.29105 [ 3 4 6 16]-0.25948 [ 4 3 16 6]-0.25948 [ 5 5 6 6]-0.16609 [ 5 3 19 6]-0.12595 [ 3 5 6 19]-0.12595 [ 5 4 19 15]-0.12011 [ 4 5 15 19]-0.12011 [ 3 3 8 6]-0.10851 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.4292184863. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.07 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880275911190 0.107217570258 0.107217570258 -38.380496435195 ------------------------------------------------------------ Mk-MRCC Energy -38.9023061771069 ------------------------------------------------------------ Eigenvector -0.979536254512958 0.201267796963960 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106550-0.0065422731 3 8 T2 AB 0.0000581827-0.0314419158 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105323659565 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31441916E-01. Largest element of DIIS residual : -0.31441916E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056228821-0.1478119965 2 6 T2 AB 0.0000599250-0.0402027706 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247189648777 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14781200E+00. Largest element of DIIS residual : -0.14781200E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105323659565 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247189648777 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985599570755 0.071121571232 0.074759991175 -38.627686083973 ------------------------------------------------------------ Mk-MRCC Energy -38.9998850692335 ------------------------------------------------------------ Eigenvector -0.980418142073886 0.196927059319915 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002311542-0.0038142969 2 12 T2 AB 0.0000138438 0.0082255352 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123091440360 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82255352E-02. Largest element of DIIS residual : 0.54931651E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0020947491-0.0645257479 2 6 T2 AB 0.0000172465-0.0111992050 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306240098479 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64525748E-01. Largest element of DIIS residual : -0.42065787E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.126874179763 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322178707554 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007150090953 0.060917849563 0.066676833810 -38.702675142749 ------------------------------------------------------------ Mk-MRCC Energy -39.0199521813573 ------------------------------------------------------------ Eigenvector -0.978623301277953 0.205660969062779 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000560795-0.0010891296 2 12 T2 AB 0.0000042948 0.0050916986 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128772702775 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.50916986E-02. Largest element of DIIS residual : 0.44376763E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009907876-0.0352738417 2 6 T2 AB 0.0000071528-0.0074877416 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338457200289 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35273842E-01. Largest element of DIIS residual : -0.23938132E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130077099677 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351039493756 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010353010867 0.057562022807 0.063058082378 -38.731535928951 ------------------------------------------------------------ Mk-MRCC Energy -39.0228144540013 ------------------------------------------------------------ Eigenvector -0.977359418674226 0.211585837732061 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000258132-0.0007194253 3 7 T2 AB 0.0000017970 0.0025944202 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130182117819 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.25944202E-02. Largest element of DIIS residual : 0.17511467E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003832083-0.0139741747 2 6 T2 AB 0.0000034527-0.0032186783 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355073451132 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13974175E-01. Largest element of DIIS residual : -0.27371359E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130621175706 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.363954867215 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010897086896 0.056265756187 0.061172769177 -38.744451302410 ------------------------------------------------------------ Mk-MRCC Energy -39.0232429795398 ------------------------------------------------------------ Eigenvector -0.976762978773374 0.214322381700477 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000142439-0.0003870196 3 7 T2 AB 0.0000009275 0.0014498771 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130637351805 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14498771E-02. Largest element of DIIS residual : 0.77877352E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00871 [ 3 8 ]-0.00783 [ 2 12 ]-0.00661 [ 2 9 ] 0.00620 [ 5 21 ] 0.00484 [ 5 23 ] 0.00441 [ 2 7 ] 0.00432 [ 5 24 ] 0.00287 [ 5 20 ] 0.00285 [ 2 14 ]-0.00259 [ 3 9 ] 0.00209 [ 5 19 ] 0.00197 [ 3 11 ]-0.00168 [ 2 10 ]-0.00145 [ 3 10 ] 0.00096 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0178593700. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04540 [ 2 3 15 15] 0.04540 [ 3 3 8 8]-0.04157 [ 5 5 19 19]-0.03692 [ 5 5 21 21]-0.03331 [ 5 5 9 9]-0.03268 [ 5 5 21 19]-0.02968 [ 5 5 19 21]-0.02968 [ 5 5 20 20]-0.02897 [ 2 2 9 9]-0.02795 [ 3 3 17 15] 0.02773 [ 3 3 15 17] 0.02773 [ 2 2 7 7]-0.02749 [ 2 2 17 17]-0.02634 [ 3 3 19 19]-0.02576 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2350118403. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000575712-0.0018176779 2 6 T2 AB 0.0000011068-0.0011928214 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.364419820502 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18176779E-02. Largest element of DIIS residual : -0.90545430E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32390 [ 4 17 ] 0.16517 [ 4 16 ]-0.11789 [ 4 18 ] 0.05052 [ 5 20 ]-0.02787 [ 5 23 ] 0.02466 [ 2 7 ]-0.01990 [ 5 19 ] 0.01674 [ 5 21 ] 0.01345 [ 2 11 ] 0.01291 [ 2 9 ]-0.00943 [ 1 6 ] 0.00941 [ 2 10 ] 0.00685 [ 2 13 ]-0.00478 [ 2 8 ]-0.00442 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3890515856. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05731 [ 5 5 6 6]-0.04349 [ 5 5 19 19]-0.03760 [ 4 2 17 6]-0.03467 [ 2 4 6 17]-0.03467 [ 5 5 21 21]-0.03338 [ 5 5 20 20]-0.03110 [ 5 5 21 19]-0.03007 [ 5 5 19 21]-0.03007 [ 5 5 9 9]-0.02949 [ 2 2 7 7]-0.02632 [ 4 4 12 6]-0.02611 [ 4 4 6 12]-0.02611 [ 5 4 21 16]-0.02571 [ 4 5 16 21]-0.02571 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2419047631. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130761237647 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365212949152 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011037148837 0.056093518671 0.059840692756 -38.745709384347 ------------------------------------------------------------ Mk-MRCC Energy -39.0231364548295 ------------------------------------------------------------ Eigenvector -0.977518515795769 0.210849593967923 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000081350-0.0002524154 3 7 T2 AB 0.0000004522 0.0006109670 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130765038801 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.61096704E-03. Largest element of DIIS residual : 0.29708002E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000044909-0.0000977386 5 19 T2 AB 0.0000003647-0.0005991342 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365130360730 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.59913424E-03. Largest element of DIIS residual : -0.46282445E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130807344442 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365123046544 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011083255633 0.056118066177 0.058990264602 -38.745619481739 ------------------------------------------------------------ Mk-MRCC Energy -39.0230170985090 ------------------------------------------------------------ Eigenvector -0.978127818158387 0.208004738755429 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000018782-0.0000578600 2 7 T2 AB 0.0000001275 0.0001716278 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130811261269 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17162776E-03. Largest element of DIIS residual : 0.59799855E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000038974-0.0001261858 2 6 T2 AB 0.0000001545-0.0002889045 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365199450448 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.28890445E-03. Largest element of DIIS residual : -0.14002871E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130828486567 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365319904758 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011104397757 0.056102280485 0.058785536862 -38.745816339954 ------------------------------------------------------------ Mk-MRCC Energy -39.0230025463703 ------------------------------------------------------------ Eigenvector -0.978242389385835 0.207465244339125 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006640 0.0000158078 3 9 T2 AB 0.0000000307 0.0000241113 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130825344131 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.24111291E-04. Largest element of DIIS residual : 0.16668918E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006261 0.0000145279 2 6 T2 AB 0.0000000479-0.0000867459 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365317078636 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.86745866E-04. Largest element of DIIS residual : -0.34296506E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130828923030 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365319911128 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011104834220 0.056101815050 0.058754294755 -38.745816346324 ------------------------------------------------------------ Mk-MRCC Energy -39.0229968072916 ------------------------------------------------------------ Eigenvector -0.978263889564644 0.207363840564967 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004353 0.0000138179 3 7 T2 AB 0.0000000103 0.0000172334 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827178404 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.17233358E-04. Largest element of DIIS residual : 0.15917656E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003512 0.0000100586 2 6 T2 AB 0.0000000112-0.0000170764 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365312679111 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17076431E-04. Largest element of DIIS residual : 0.55935678E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827783045 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365304571373 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103694235 0.056103725231 0.058748874108 -38.745801006569 ------------------------------------------------------------ Mk-MRCC Energy -39.0229944194037 ------------------------------------------------------------ Eigenvector -0.978269735432762 0.207336260061560 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002438 0.0000076748 3 7 T2 AB 0.0000000047 0.0000078769 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827328987 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.78769443E-05. Largest element of DIIS residual : 0.50369855E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00856 [ 3 8 ]-0.00766 [ 2 12 ]-0.00657 [ 2 9 ] 0.00607 [ 5 21 ] 0.00486 [ 5 23 ] 0.00438 [ 2 7 ] 0.00395 [ 5 24 ] 0.00288 [ 5 20 ] 0.00279 [ 2 14 ]-0.00258 [ 5 19 ] 0.00197 [ 3 9 ] 0.00179 [ 3 11 ]-0.00172 [ 2 10 ]-0.00144 [ 3 10 ] 0.00102 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175146031. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04804 [ 2 3 15 15] 0.04804 [ 3 3 8 8]-0.04147 [ 5 5 19 19]-0.03681 [ 5 5 21 21]-0.03326 [ 5 5 9 9]-0.03264 [ 5 5 21 19]-0.02960 [ 5 5 19 21]-0.02960 [ 5 5 20 20]-0.02900 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 9 9]-0.02799 [ 2 2 7 7]-0.02751 [ 2 2 17 17]-0.02599 [ 3 3 19 19]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2359956462. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001160 0.0000025367 5 19 T2 AB 0.0000000026-0.0000022858 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365304728732 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25366571E-05. Largest element of DIIS residual : -0.29474162E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32451 [ 4 17 ] 0.16520 [ 4 16 ]-0.11785 [ 4 18 ] 0.05053 [ 5 20 ]-0.02781 [ 5 23 ] 0.02464 [ 2 7 ]-0.01982 [ 5 19 ] 0.01649 [ 5 21 ] 0.01331 [ 2 11 ] 0.01288 [ 1 6 ] 0.00941 [ 2 9 ]-0.00941 [ 2 10 ] 0.00683 [ 2 13 ]-0.00477 [ 2 8 ]-0.00445 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3895292580. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04374 [ 5 5 19 19]-0.03747 [ 4 2 17 6]-0.03484 [ 2 4 6 17]-0.03484 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.02994 [ 5 5 19 21]-0.02994 [ 5 5 9 9]-0.02959 [ 2 2 7 7]-0.02627 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02567 [ 4 5 16 21]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2416559482. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827287625 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365304026286 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103198816 0.056103809439 0.058745147915 -38.745800461482 ------------------------------------------------------------ Mk-MRCC Energy -39.0229932158943 ------------------------------------------------------------ Eigenvector -0.978272302797803 0.207324146154479 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000932 0.0000027523 3 7 T2 AB 0.0000000019 0.0000041192 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827239788 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.41191927E-05. Largest element of DIIS residual : 0.24059892E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000678-0.0000020599 2 6 T2 AB 0.0000000009 0.0000007961 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365304846397 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.20599325E-05. Largest element of DIIS residual : -0.84918439E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827194552 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306044891 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103105742 0.056103623691 0.058743745000 -38.745802480087 ------------------------------------------------------------ Mk-MRCC Energy -39.0229928996566 ------------------------------------------------------------ Eigenvector -0.978272952806141 0.207321079024669 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000214 0.0000006586 3 7 T2 AB 0.0000000006 0.0000010457 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827233392 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10456792E-05. Largest element of DIIS residual : -0.40132572E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003614 2 6 T2 AB 0.0000000002-0.0000002048 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306218536 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36143932E-06. Largest element of DIIS residual : -0.21916508E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827223899 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306464359 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103135090 0.056103584828 0.058743574652 -38.745802899554 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929040916 ------------------------------------------------------------ Eigenvector -0.978273011782065 0.207320800738488 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000029-0.0000000471 5 19 T2 AB 0.0000000003 0.0000004713 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827205372 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47127859E-06. Largest element of DIIS residual : 0.28031802E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000235 5 20 T2 AB 0.0000000000 0.0000000462 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306477327 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.46233164E-07. Largest element of DIIS residual : 0.35835263E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827203474 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306500760 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103114664 0.056103582332 0.058743667311 -38.745802935955 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929034791 ------------------------------------------------------------ Eigenvector -0.978272939842993 0.207321140193055 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000017-0.0000000493 2 7 T2 AB 0.0000000001 0.0000001849 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827189566 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18492768E-06. Largest element of DIIS residual : 0.12034314E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000176 2 7 T2 AB 0.0000000000 0.0000000195 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306500862 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.19489107E-07. Largest element of DIIS residual : 0.15367220E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827179812 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306502779 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103091002 0.056103582744 0.058743791401 -38.745802937974 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929050403 ------------------------------------------------------------ Eigenvector -0.978272850950424 0.207321559644262 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011-0.0000000274 3 7 T2 AB 0.0000000001-0.0000000728 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827172771 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.72803043E-07. Largest element of DIIS residual : -0.58719304E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00856 [ 3 8 ]-0.00766 [ 2 12 ]-0.00657 [ 2 9 ] 0.00607 [ 5 21 ] 0.00486 [ 5 23 ] 0.00438 [ 2 7 ] 0.00395 [ 5 24 ] 0.00288 [ 5 20 ] 0.00279 [ 2 14 ]-0.00258 [ 5 19 ] 0.00197 [ 3 9 ] 0.00179 [ 3 11 ]-0.00172 [ 2 10 ]-0.00144 [ 3 10 ] 0.00102 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175154465. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04805 [ 2 3 15 15] 0.04805 [ 3 3 8 8]-0.04147 [ 5 5 19 19]-0.03681 [ 5 5 21 21]-0.03326 [ 5 5 9 9]-0.03264 [ 5 5 21 19]-0.02960 [ 5 5 19 21]-0.02960 [ 5 5 20 20]-0.02900 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 9 9]-0.02799 [ 2 2 7 7]-0.02751 [ 2 2 17 17]-0.02599 [ 3 3 19 19]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2359946617. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003-0.0000000067 2 7 T2 AB 0.0000000000 0.0000000071 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306500695 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.71097646E-08. Largest element of DIIS residual : 0.57375009E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32451 [ 4 17 ] 0.16520 [ 4 16 ]-0.11785 [ 4 18 ] 0.05053 [ 5 20 ]-0.02781 [ 5 23 ] 0.02464 [ 2 7 ]-0.01982 [ 5 19 ] 0.01649 [ 5 21 ] 0.01331 [ 2 11 ] 0.01288 [ 1 6 ] 0.00941 [ 2 9 ]-0.00941 [ 2 10 ] 0.00683 [ 2 13 ]-0.00477 [ 2 8 ]-0.00445 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3895350442. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04374 [ 5 5 19 19]-0.03747 [ 4 2 17 6]-0.03484 [ 2 4 6 17]-0.03484 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.02994 [ 5 5 19 21]-0.02994 [ 5 5 9 9]-0.02959 [ 2 2 7 7]-0.02627 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02567 [ 4 5 16 21]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2416560729. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827166109 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306499943 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103077300 0.056103583151 0.058743867272 -38.745802935139 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929065918 ------------------------------------------------------------ Eigenvector -0.978272797308457 0.207321812760469 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000054 2 9 T2 AB 0.0000000000-0.0000000338 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827163914 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.33802559E-07. Largest element of DIIS residual : -0.16765058E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000035 2 6 T2 AB 0.0000000000 0.0000000034 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306498253 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.35413165E-08. Largest element of DIIS residual : 0.23962973E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827159551 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306496663 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103070742 0.056103583532 0.058743910146 -38.745802931859 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929085668 ------------------------------------------------------------ Eigenvector -0.978272767416816 0.207321953807707 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000076 3 7 T2 AB 0.0000000000-0.0000000125 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827159914 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.12492047E-07. Largest element of DIIS residual : 0.10601877E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306495850 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15014150E-08. Largest element of DIIS residual : 0.14291470E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827159116 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306495588 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103070307 0.056103583678 0.058743921513 -38.745802930783 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929103415 ------------------------------------------------------------ Eigenvector -0.978272759712638 0.207321990160764 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000057 3 7 T2 AB 0.0000000000-0.0000000048 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827159117 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.56888786E-08. Largest element of DIIS residual : 0.38294154E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306494869 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.12872436E-08. Largest element of DIIS residual : 0.13488855E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827158839 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306494664 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103070029 0.056103583799 0.058743926444 -38.745802929859 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929110187 ------------------------------------------------------------ Eigenvector -0.978272756426021 0.207322005669042 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000018 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827158859 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35802332E-08. Largest element of DIIS residual : 0.22511337E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365306494256 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.82436069E-09. Largest element of DIIS residual : 0.36987005E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827158860 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306493816 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103070051 0.056103583895 0.058743927746 -38.745802929012 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929112772 ------------------------------------------------------------ Eigenvector -0.978272755661495 0.207322009276547 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000010 3 7 T2 AB 0.0000000000-0.0000000007 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827158756 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10191052E-08. Largest element of DIIS residual : 0.56015795E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00856 [ 3 8 ]-0.00766 [ 2 12 ]-0.00657 [ 2 9 ] 0.00607 [ 5 21 ] 0.00486 [ 5 23 ] 0.00438 [ 2 7 ] 0.00395 [ 5 24 ] 0.00288 [ 5 20 ] 0.00279 [ 2 14 ]-0.00258 [ 5 19 ] 0.00197 [ 3 9 ] 0.00179 [ 3 11 ]-0.00172 [ 2 10 ]-0.00144 [ 3 10 ] 0.00102 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175154597. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04805 [ 2 3 15 15] 0.04805 [ 3 3 8 8]-0.04147 [ 5 5 19 19]-0.03681 [ 5 5 21 21]-0.03326 [ 5 5 9 9]-0.03264 [ 5 5 21 19]-0.02960 [ 5 5 19 21]-0.02960 [ 5 5 20 20]-0.02900 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 9 9]-0.02799 [ 2 2 7 7]-0.02751 [ 2 2 17 17]-0.02599 [ 3 3 19 19]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2359945926. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.365306493687 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.26916042E-09. Largest element of DIIS residual : 0.11640770E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32451 [ 4 17 ] 0.16520 [ 4 16 ]-0.11785 [ 4 18 ] 0.05053 [ 5 20 ]-0.02781 [ 5 23 ] 0.02464 [ 2 7 ]-0.01982 [ 5 19 ] 0.01649 [ 5 21 ] 0.01331 [ 2 11 ] 0.01288 [ 1 6 ] 0.00941 [ 2 9 ]-0.00941 [ 2 10 ] 0.00683 [ 2 13 ]-0.00477 [ 2 8 ]-0.00445 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3895350318. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04374 [ 5 5 19 19]-0.03747 [ 4 2 17 6]-0.03484 [ 2 4 6 17]-0.03484 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.02994 [ 5 5 19 21]-0.02994 [ 5 5 9 9]-0.02959 [ 2 2 7 7]-0.02627 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02567 [ 4 5 16 21]-0.02567 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2416560691. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827158728 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306493597 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103069919 0.056103583917 0.058743928308 -38.745802928792 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929112546 ------------------------------------------------------------ Eigenvector -0.978272755289291 0.207322011032833 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827158682 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.34572695E-09. Largest element of DIIS residual : -0.22781076E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.365306493548 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.95083330E-10. Largest element of DIIS residual : -0.39485320E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827158657 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306493482 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103069847 0.056103583927 0.058743928538 -38.745802928678 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929112279 ------------------------------------------------------------ Eigenvector -0.978272755138100 0.207322011746246 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827158640 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.11990632E-09. Largest element of DIIS residual : -0.77575481E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.365306493485 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.29154741E-10. Largest element of DIIS residual : 0.86921670E-11. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130827158628 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365306493490 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011103069818 0.056103583925 0.058743928645 -38.745802928686 ------------------------------------------------------------ Mk-MRCC Energy -39.0229929112208 ------------------------------------------------------------ Eigenvector -0.978272755059142 0.207322012118819 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130827158622 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.63623433E-10. Largest element of DIIS residual : -0.52431684E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 0.0000000000000568 -38.902306177107 2 -0.0975788921266201 -38.999885069234 3 -0.1176460042504246 -39.019952181357 4 -0.1205082768943839 -39.022814454001 5 -0.1209368024328725 -39.023242979540 6 -0.1208302777225967 -39.023136454830 7 -0.1207109214020576 -39.023017098509 8 -0.1206963692633920 -39.023002546370 9 -0.1206906301846971 -39.022996807292 10 -0.1206882422968150 -39.022994419404 11 -0.1206870387874375 -39.022993215894 12 -0.1206867225496495 -39.022992899657 13 -0.1206867269847010 -39.022992904092 14 -0.1206867263722060 -39.022992903479 15 -0.1206867279333537 -39.022992905040 16 -0.1206867294848877 -39.022992906592 17 -0.1206867314599194 -39.022992908567 18 -0.1206867332346206 -39.022992910342 19 -0.1206867339117963 -39.022992911019 20 -0.1206867341702491 -39.022992911277 21 -0.1206867341477320 -39.022992911255 22 -0.1206867341210369 -39.022992911228 23 -0.1206867341139386 -39.022992911221 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90230617710691 Mk-MRCCSD Correlation Energy : -0.12068673411394 Total Mk-MRCCSD Energy : -39.02299291122085 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2000 seconds. 10.90 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130433263529 a.u. The total correlation energy is -0.130830752227 a.u. Pseudoenergy for determinant 1: -39.01110666341691 Determinant 2 The total correlation energy is -0.130497810464 a.u. The total correlation energy is -0.364033609685 a.u. Pseudoenergy for determinant 2: -38.74453004488007 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148770278644 a.u. Pseudoenergy for determinant 1: -39.02904618983474 Convergence information after 1 iterations: Largest element of residual vector : -0.19508481E+00. Largest element of DIIS residual : -0.19508481E+00. The total correlation energy is -0.680367796668 a.u. Pseudoenergy for determinant 2: -39.06086423186323 Convergence information after 1 iterations: Largest element of residual vector : -0.32714160E+01. Largest element of DIIS residual : -0.32714160E+01. The total correlation energy is -0.142115744845 a.u. Pseudoenergy for determinant 1: -39.02239165603523 Convergence information after 2 iterations: Largest element of residual vector : -0.19502059E-01. Largest element of DIIS residual : -0.18534953E-01. The total correlation energy is -0.602231835137 a.u. Pseudoenergy for determinant 2: -38.98272827033225 Convergence information after 2 iterations: Largest element of residual vector : -0.25152721E+00. Largest element of DIIS residual : 0.13864348E+00. The total correlation energy is -0.141110856432 a.u. Pseudoenergy for determinant 1: -39.02138676762223 Convergence information after 3 iterations: Largest element of residual vector : -0.98829102E-02. Largest element of DIIS residual : -0.61436630E-02. The total correlation energy is -0.650509135455 a.u. Pseudoenergy for determinant 2: -39.03100557065083 Convergence information after 3 iterations: Largest element of residual vector : -0.55453709E+00. Largest element of DIIS residual : -0.38682212E-01. The total correlation energy is -0.140340817123 a.u. Pseudoenergy for determinant 1: -39.02061672831336 Convergence information after 4 iterations: Largest element of residual vector : -0.64362213E-02. Largest element of DIIS residual : -0.40923393E-02. The total correlation energy is -0.637446004430 a.u. Pseudoenergy for determinant 2: -39.01794243962521 Convergence information after 4 iterations: Largest element of residual vector : 0.63219468E-01. Largest element of DIIS residual : 0.89008891E-02. The total correlation energy is -0.139850031925 a.u. Pseudoenergy for determinant 1: -39.02012594311523 Convergence information after 5 iterations: Largest element of residual vector : -0.26469292E-02. Largest element of DIIS residual : -0.18898781E-02. The total correlation energy is -0.641115224403 a.u. Pseudoenergy for determinant 2: -39.02161165959832 Convergence information after 5 iterations: Largest element of residual vector : -0.18864726E-01. Largest element of DIIS residual : 0.37003636E-02. The total correlation energy is -0.139635672215 a.u. Pseudoenergy for determinant 1: -39.01991158340579 Convergence information after 6 iterations: Largest element of residual vector : -0.57868467E-03. Largest element of DIIS residual : -0.32588900E-03. The total correlation energy is -0.640999165871 a.u. Pseudoenergy for determinant 2: -39.02149560106623 Convergence information after 6 iterations: Largest element of residual vector : -0.11198688E-01. Largest element of DIIS residual : 0.78650373E-03. The total correlation energy is -0.139626096214 a.u. Pseudoenergy for determinant 1: -39.01990200740470 Convergence information after 7 iterations: Largest element of residual vector : -0.25111293E-03. Largest element of DIIS residual : 0.14400301E-03. The total correlation energy is -0.641038191111 a.u. Pseudoenergy for determinant 2: -39.02153462630623 Convergence information after 7 iterations: Largest element of residual vector : -0.44913589E-02. Largest element of DIIS residual : 0.14752714E-03. The total correlation energy is -0.139629462100 a.u. Pseudoenergy for determinant 1: -39.01990537329039 Convergence information after 8 iterations: Largest element of residual vector : 0.98111839E-04. Largest element of DIIS residual : 0.67342176E-04. The total correlation energy is -0.641032257456 a.u. Pseudoenergy for determinant 2: -39.02152869265189 Convergence information after 8 iterations: Largest element of residual vector : -0.69077852E-03. Largest element of DIIS residual : 0.28378361E-04. The total correlation energy is -0.139630256343 a.u. Pseudoenergy for determinant 1: -39.01990616753314 Convergence information after 9 iterations: Largest element of residual vector : 0.45111738E-04. Largest element of DIIS residual : 0.18881085E-04. The total correlation energy is -0.641027358613 a.u. Pseudoenergy for determinant 2: -39.02152379380875 Convergence information after 9 iterations: Largest element of residual vector : 0.15967974E-03. Largest element of DIIS residual : 0.11590147E-04. The total correlation energy is -0.139628700271 a.u. Pseudoenergy for determinant 1: -39.01990461146175 Convergence information after 10 iterations: Largest element of residual vector : 0.11506802E-04. Largest element of DIIS residual : 0.45683102E-05. The total correlation energy is -0.641028700115 a.u. Pseudoenergy for determinant 2: -39.02152513531072 Convergence information after 10 iterations: Largest element of residual vector : -0.45218189E-04. Largest element of DIIS residual : 0.35862805E-05. The total correlation energy is -0.139628007090 a.u. Pseudoenergy for determinant 1: -39.01990391828026 Convergence information after 11 iterations: Largest element of residual vector : 0.27258661E-05. Largest element of DIIS residual : 0.18558618E-05. The total correlation energy is -0.641028483497 a.u. Pseudoenergy for determinant 2: -39.02152491869200 Convergence information after 11 iterations: Largest element of residual vector : 0.40429376E-05. Largest element of DIIS residual : -0.81147704E-06. The total correlation energy is -0.139627909247 a.u. Pseudoenergy for determinant 1: -39.01990382043703 Convergence information after 12 iterations: Largest element of residual vector : 0.16643141E-05. Largest element of DIIS residual : 0.16677619E-05. The total correlation energy is -0.641028285137 a.u. Pseudoenergy for determinant 2: -39.02152472033256 Convergence information after 12 iterations: Largest element of residual vector : 0.26639814E-05. Largest element of DIIS residual : -0.26222309E-06. The total correlation energy is -0.139627984323 a.u. Pseudoenergy for determinant 1: -39.01990389551379 Convergence information after 13 iterations: Largest element of residual vector : 0.11881586E-05. Largest element of DIIS residual : 0.86109479E-06. The total correlation energy is -0.641028309926 a.u. Pseudoenergy for determinant 2: -39.02152474512101 Convergence information after 13 iterations: Largest element of residual vector : -0.20267098E-06. Largest element of DIIS residual : -0.12804894E-06. The total correlation energy is -0.139628049608 a.u. Pseudoenergy for determinant 1: -39.01990396079820 Convergence information after 14 iterations: Largest element of residual vector : 0.58420526E-06. Largest element of DIIS residual : 0.29535554E-06. The total correlation energy is -0.641028335603 a.u. Pseudoenergy for determinant 2: -39.02152477079880 Convergence information after 14 iterations: Largest element of residual vector : -0.21347785E-06. Largest element of DIIS residual : -0.45199158E-07. The total correlation energy is -0.139628084131 a.u. Pseudoenergy for determinant 1: -39.01990399532112 Convergence information after 15 iterations: Largest element of residual vector : 0.21016015E-06. Largest element of DIIS residual : 0.14272936E-06. The total correlation energy is -0.641028392426 a.u. Pseudoenergy for determinant 2: -39.02152482762188 Convergence information after 15 iterations: Largest element of residual vector : -0.27788084E-06. Largest element of DIIS residual : -0.38902351E-07. The total correlation energy is -0.139628083311 a.u. Pseudoenergy for determinant 1: -39.01990399450170 Convergence information after 16 iterations: Largest element of residual vector : -0.76868446E-07. Largest element of DIIS residual : -0.70099910E-07. The total correlation energy is -0.641028389069 a.u. Pseudoenergy for determinant 2: -39.02152482426425 Convergence information after 16 iterations: Largest element of residual vector : 0.19295489E-06. Largest element of DIIS residual : -0.14432766E-07. The total correlation energy is -0.139628082190 a.u. Pseudoenergy for determinant 1: -39.01990399338076 Convergence information after 17 iterations: Largest element of residual vector : -0.41665716E-07. Largest element of DIIS residual : -0.23097175E-07. The total correlation energy is -0.641028386530 a.u. Pseudoenergy for determinant 2: -39.02152482172575 Convergence information after 17 iterations: Largest element of residual vector : 0.10374089E-06. Largest element of DIIS residual : -0.13037075E-07. The total correlation energy is -0.139628083743 a.u. Pseudoenergy for determinant 1: -39.01990399493319 Convergence information after 18 iterations: Largest element of residual vector : -0.19854030E-07. Largest element of DIIS residual : -0.10781368E-07. The total correlation energy is -0.641028386569 a.u. Pseudoenergy for determinant 2: -39.02152482176445 Convergence information after 18 iterations: Largest element of residual vector : 0.57863335E-07. Largest element of DIIS residual : 0.15258814E-08. The total correlation energy is -0.139628084962 a.u. Pseudoenergy for determinant 1: -39.01990399615244 Convergence information after 19 iterations: Largest element of residual vector : -0.66579605E-08. Largest element of DIIS residual : -0.30541799E-08. The total correlation energy is -0.641028388141 a.u. Pseudoenergy for determinant 2: -39.02152482333621 Convergence information after 19 iterations: Largest element of residual vector : 0.47786557E-08. Largest element of DIIS residual : -0.44824097E-09. The total correlation energy is -0.139628085328 a.u. Pseudoenergy for determinant 1: -39.01990399651889 Convergence information after 20 iterations: Largest element of residual vector : -0.32230809E-08. Largest element of DIIS residual : -0.23102219E-08. The total correlation energy is -0.641028388509 a.u. Pseudoenergy for determinant 2: -39.02152482370411 Convergence information after 20 iterations: Largest element of residual vector : -0.18185426E-08. Largest element of DIIS residual : -0.14368338E-09. The total correlation energy is -0.139628085323 a.u. Pseudoenergy for determinant 1: -39.01990399651318 Convergence information after 21 iterations: Largest element of residual vector : -0.16677341E-08. Largest element of DIIS residual : -0.13835588E-08. The total correlation energy is -0.641028388583 a.u. Pseudoenergy for determinant 2: -39.02152482377814 Convergence information after 21 iterations: Largest element of residual vector : -0.46536641E-09. Largest element of DIIS residual : -0.40982778E-10. The total correlation energy is -0.139628085251 a.u. Pseudoenergy for determinant 1: -39.01990399644104 Convergence information after 22 iterations: Largest element of residual vector : -0.90838605E-09. Largest element of DIIS residual : -0.38517217E-09. The total correlation energy is -0.641028388538 a.u. Pseudoenergy for determinant 2: -39.02152482373372 Convergence information after 22 iterations: Largest element of residual vector : 0.64317973E-09. Largest element of DIIS residual : -0.47737365E-10. The total correlation energy is -0.139628085192 a.u. Pseudoenergy for determinant 1: -39.01990399638197 Convergence information after 23 iterations: Largest element of residual vector : -0.32335815E-09. Largest element of DIIS residual : -0.32218187E-09. The total correlation energy is -0.641028388466 a.u. Pseudoenergy for determinant 2: -39.02152482366164 Convergence information after 23 iterations: Largest element of residual vector : 0.92346575E-09. Largest element of DIIS residual : -0.45432296E-10. The total correlation energy is -0.139628085186 a.u. Pseudoenergy for determinant 1: -39.01990399637654 Convergence information after 24 iterations: Largest element of residual vector : -0.15616908E-09. Largest element of DIIS residual : 0.12944561E-09. The total correlation energy is -0.641028388442 a.u. Pseudoenergy for determinant 2: -39.02152482363789 Convergence information after 24 iterations: Largest element of residual vector : 0.15031780E-08. Largest element of DIIS residual : -0.20693207E-10. The total correlation energy is -0.139628085187 a.u. Pseudoenergy for determinant 1: -39.01990399637717 Convergence information after 25 iterations: Largest element of residual vector : -0.74784984E-10. Largest element of DIIS residual : 0.43258434E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.641028388457 a.u. Pseudoenergy for determinant 2: -39.02152482365238 Convergence information after 25 iterations: Largest element of residual vector : 0.57453864E-09. Largest element of DIIS residual : 0.20829100E-10. The total correlation energy is -0.139628085185 a.u. Pseudoenergy for determinant 1: -39.01990399637510 Convergence information after 26 iterations: Largest element of residual vector : 0.47370729E-10. Largest element of DIIS residual : 0.31675777E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.641028388462 a.u. Pseudoenergy for determinant 2: -39.02152482365778 Convergence information after 26 iterations: Largest element of residual vector : 0.21179503E-09. Largest element of DIIS residual : -0.11284952E-10. The total correlation energy is -0.139628085183 a.u. Pseudoenergy for determinant 1: -39.01990399637303 Convergence information after 27 iterations: Largest element of residual vector : 0.15415967E-10. Largest element of DIIS residual : 0.60315772E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.641028388470 a.u. Pseudoenergy for determinant 2: -39.02152482366593 Convergence information after 27 iterations: Largest element of residual vector : -0.21236701E-09. Largest element of DIIS residual : 0.42648742E-11. The total correlation energy is -0.139628085181 a.u. Pseudoenergy for determinant 1: -39.01990399637175 Convergence information after 28 iterations: Largest element of residual vector : 0.67197532E-11. Largest element of DIIS residual : 0.26831280E-11. Amplitude equations converged in 28 iterations. The total correlation energy is -0.641028388465 a.u. Pseudoenergy for determinant 2: -39.02152482366062 Convergence information after 28 iterations: Largest element of residual vector : -0.45039528E-11. Largest element of DIIS residual : -0.88367170E-12. Amplitude equations converged in 28 iterations. The total correlation energy is -0.530745120489 a.u. @CHECKOUT-I, Total execution time : 0.2000 seconds. 6.88 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5613351638 H #2 y 0.7025556625 H #2 z 0.5613351638 C #1 0.0000000000 0.0000000000 -0.5613351638 H #2 1 0.0000000000 0.3512778313 0.2806675819 H #2 2 0.0000000000 -0.3512778313 0.2806675819 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.8024404460 H #2 y -6.0594336954 H #2 z -4.8024404460 C #1 0.0000000000 0.0000000000 4.8024404460 H #2 1 0.0000000000 -3.0297168477 -2.4012202230 H #2 2 0.0000000000 3.0297168477 -2.4012202230 Reorthonormalization gradient ----------------------------- C #1 z -0.2917557134 H #2 y 0.3207789752 H #2 z 0.2917557134 C #1 0.0000000000 0.0000000000 -0.2917557134 H #2 1 0.0000000000 0.1603894876 0.1458778567 H #2 2 0.0000000000 -0.1603894876 0.1458778567 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.46618482 1.18492382 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2356774221 H #2 y 2.7733234054 H #2 z 2.2356774221 C #1 0.0000000000 0.0000000000 -2.2356774221 H #2 1 0.0000000000 1.3866617027 1.1178387111 H #2 2 0.0000000000 -1.3866617027 1.1178387111 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0097183682 H #2 y -0.0082478160 H #2 z -0.0097183682 C #1 0.0000000000 0.0000000000 0.0097183682 H #2 1 0.0000000000 -0.0041239080 -0.0048591841 H #2 2 0.0000000000 0.0041239080 -0.0048591841 Molecular gradient norm 0.160E-01 Total dipole moment ------------------- au Debye z -0.67744053 -1.72188236 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.20 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.30 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5237387557 H #2 y 0.6659424443 H #2 z 0.5237387557 C #1 0.0000000000 0.0000000000 -0.5237387557 H #2 1 0.0000000000 0.3329712221 0.2618693778 H #2 2 0.0000000000 -0.3329712221 0.2618693778 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5916268476 H #2 y -5.8879475332 H #2 z -4.5916268476 C #1 0.0000000000 0.0000000000 4.5916268476 H #2 1 0.0000000000 -2.9439737666 -2.2958134238 H #2 2 0.0000000000 2.9439737666 -2.2958134238 Reorthonormalization gradient ----------------------------- C #1 z -0.0419217510 H #2 y 0.0440270519 H #2 z 0.0419217510 C #1 0.0000000000 0.0000000000 -0.0419217510 H #2 1 0.0000000000 0.0220135260 0.0209608755 H #2 2 0.0000000000 -0.0220135260 0.0209608755 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.41855498 1.06386082 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0965973769 H #2 y 2.6660617217 H #2 z 2.0965973769 C #1 0.0000000000 0.0000000000 -2.0965973769 H #2 1 0.0000000000 1.3330308608 1.0482986884 H #2 2 0.0000000000 -1.3330308608 1.0482986884 Kinetic energy integral gradient -------------------------------- C #1 z -0.6026945914 H #2 y 0.5785173925 H #2 z 0.6026945914 C #1 0.0000000000 0.0000000000 -0.6026945914 H #2 1 0.0000000000 0.2892586963 0.3013472957 H #2 2 0.0000000000 -0.2892586963 0.3013472957 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.7349980826 H #2 y -5.8193159943 H #2 z -5.7349980826 C #1 0.0000000000 0.0000000000 5.7349980826 H #2 1 0.0000000000 -2.9096579971 -2.8674990413 H #2 2 0.0000000000 2.9096579971 -2.8674990413 Reorthonormalization gradient ----------------------------- C #1 z -0.0419217510 H #2 y 0.0440270519 H #2 z 0.0419217510 C #1 0.0000000000 0.0000000000 -0.0419217510 H #2 1 0.0000000000 0.0220135260 0.0209608755 H #2 2 0.0000000000 -0.0220135260 0.0209608755 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.61884409 4.11469197 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9957676496 H #2 y 2.7203234738 H #2 z 2.9957676496 C #1 0.0000000000 0.0000000000 -2.9957676496 H #2 1 0.0000000000 1.3601617369 1.4978838248 H #2 2 0.0000000000 -1.3601617369 1.4978838248 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z -0.0037042801 H #2 y 0.0060546680 H #2 z 0.0037042801 C #1 0.0000000000 0.0000000000 -0.0037042801 H #2 1 0.0000000000 0.0030273340 0.0018521401 H #2 2 0.0000000000 -0.0030273340 0.0018521401 Molecular gradient norm 0.801E-02 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6706538053 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.14 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 1. OriVec is 0.000000000000000E+000 -1.00000000000000 6.798094440389797E-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.11649 -0.0035141 [R ] 2.11649 -0.0035141 [A ] 1.76278 -0.0010508 0 0 0 **** Optimization cycle 1. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 1.000000 0.000000 A 0.000000 0.250000 The eigenvectors of the Hessian matrix: 1 2 R 0.000000 1.000000 A 1.000000 0.000000 The eigenvalues of the Hessian matrix: 0.25000 1.00000 Gradients along Hessian eigenvectors: -0.00105 -0.00497 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00548. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0035140713 0.0018595660 1.1200000000 1.1218595660 A -0.0010507638 0.2408173204 101.0000000000 101.2408173204 -------------------------------------------------------------------------- Minimum force: 0.001050764 / RMS force: 0.002593531 Updating structure... Rotational constants (in cm-1): 7.0534701226 11.1222030445 19.2812181033 Rotational constants (in MHz): 211457.7441721412 333435.3056216785 578036.4578224324 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19343735 H 1 0.00000000 -1.63868039 -1.15161267 H 1 0.00000000 1.63868039 -1.15161267 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12186 0.00000 H [ 3] 1.12186 1.73430 0.00000 Rotational constants (in cm-1): 7.0534701226 19.2812181033 11.1222030445 Rotational constants (in MHz): 211457.7441721411 578036.4578224322 333435.3056216784 There are 24 basis functions. 0.14 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.193437346031689 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.638680391871205 -1.151612666766246 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 : 5.9654801641 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0738587720261 -34.7005091706440 Current expansion coefficients: c1= 0.9763399 c2=-0.2162415 1 -35.093117868694712 0.1118802750D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.9020663078970 -37.3872563639577 Current expansion coefficients: c1= 0.0121878 c2=-0.9999257 2 -37.387328456540061 0.1070128441D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4343768533352 -38.3532064751635 Current expansion coefficients: c1= 0.9076124 c2=-0.4198092 3 -38.456469504162406 0.2785758479D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8547798485197 -38.6123158301436 Current expansion coefficients: c1= 0.9752356 c2=-0.2211685 4 -38.867926226387716 0.2385857203D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8789538601918 -38.5006055884408 Current expansion coefficients: c1= 0.9741871 c2=-0.2257421 5 -38.900422336700188 0.3039476216D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8795751545603 -38.4127606971192 Current expansion coefficients: c1= 0.9782091 c2=-0.2076221 6 -38.901596661996003 0.6238604017D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800443311162 -38.3780990560729 Current expansion coefficients: c1= 0.9798368 c2=-0.1997996 7 -38.901820526473976 0.4105553809D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801604448853 -38.3626580348975 Current expansion coefficients: c1= 0.9802098 c2=-0.1979615 8 -38.902165419984925 0.1883628123D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802043331199 -38.3821055899250 Current expansion coefficients: c1= 0.9794727 c2=-0.2015771 9 -38.902234016072349 0.3591985900D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801987244290 -38.3765218746836 Current expansion coefficients: c1= 0.9796554 c2=-0.2006870 10 -38.902261618165497 0.4139740504D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802296205315 -38.3820255920950 Current expansion coefficients: c1= 0.9794722 c2=-0.2015792 11 -38.902264470340697 0.3435474439D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802322974520 -38.3807661881907 Current expansion coefficients: c1= 0.9795215 c2=-0.2013394 12 -38.902265804505610 0.9307673809D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802334937220 -38.3806221002796 Current expansion coefficients: c1= 0.9795281 c2=-0.2013075 13 -38.902265815161478 0.8779488031D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802337893489 -38.3806228560191 Current expansion coefficients: c1= 0.9795283 c2=-0.2013064 14 -38.902265816333625 0.3766487356D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338283541 -38.3806151278545 Current expansion coefficients: c1= 0.9795287 c2=-0.2013048 15 -38.902265816368882 0.4333194823D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338475411 -38.3806153202351 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 16 -38.902265816376726 0.1856438104D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338475947 -38.3806151634863 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 17 -38.902265816377252 0.3664287268D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338488266 -38.3806152767444 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 18 -38.902265816377380 0.3102274617D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338489126 -38.3806152606392 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 19 -38.902265816377366 0.2730586675D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338489057 -38.3806152599505 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 20 -38.902265816377458 0.8977750622D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338489067 -38.3806152601691 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 21 -38.902265816377536 0.1491013646D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338489018 -38.3806152603897 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 22 -38.902265816377550 0.5809176186D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8802338489013 -38.3806152603990 Current expansion coefficients: c1= 0.9795287 c2=-0.2013047 23 -38.902265816377522 0.2496986489D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 8.00000000000003 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2899077335 -307.2140126250 A1 A1 (1) 2 2 -0.8024794571 -21.8365765133 A1 A1 (1) 3 16 -0.5502113345 -14.9720118045 B2 B2 (3) 4 3 -0.4533177407 -12.3354030344 A1 A1 (1) 5 12 0.1857791554 5.0553079037 B1 B1 (2) 6 4 0.1965148599 5.3474412802 A1 A1 (1) 7 17 0.2604539714 7.0873129824 B2 B2 (3) 8 18 0.5864555783 15.9582678343 B2 B2 (3) 9 13 0.6836962532 18.6043211632 B1 B1 (2) 10 5 0.6950296488 18.9127185384 A1 A1 (1) 11 6 0.7828080056 21.3012890965 A1 A1 (1) 12 19 0.8596681352 23.3927595839 B2 B2 (3) 13 7 1.0095128009 27.4702402959 A1 A1 (1) 14 8 1.1996427326 32.6439388420 A1 A1 (1) 15 14 1.2157960063 33.0834917728 B1 B1 (2) 16 23 1.2170840144 33.1185402554 A2 A2 (4) 17 9 1.7420288572 47.4030158571 A1 A1 (1) 18 20 1.7612359411 47.9256671905 B2 B2 (3) 19 21 1.9241465115 52.3586892509 B2 B2 (3) 20 24 2.0011794964 54.4548633671 A2 A2 (4) 21 15 2.0120665993 54.7511165039 B1 B1 (2) 22 10 2.2978305297 62.5271484951 A1 A1 (1) 23 11 2.6317494310 71.6135438851 A1 A1 (1) 24 22 2.7297300444 74.2797319616 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.02 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2899077 1 14 2.6317494 1 2 -0.8024795 1 15 0.1857792 2 3 -0.4533177 1 16 0.6836963 2 4 0.1857792 2 17 1.2157960 2 5 -0.5502113 3 18 2.0120666 2 6 -0.4533177 1 19 0.2604540 3 7 0.1965149 1 20 0.5864556 3 8 0.6950296 1 21 0.8596681 3 9 0.7828080 1 22 1.7612359 3 10 1.0095128 1 23 1.9241465 3 11 1.1996427 1 24 2.7297300 3 12 1.7420289 1 25 1.2170840 4 13 2.2978305 1 26 2.0011795 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.67330 [ 4 4 6 9]-0.67330 [ 4 4 7 7]-0.36581 [ 4 4 16 15]-0.30078 [ 4 4 15 16]-0.30078 [ 4 4 8 6] 0.29239 [ 4 4 6 8] 0.29239 [ 4 3 16 6]-0.25951 [ 3 4 6 16]-0.25951 [ 5 5 6 6]-0.16585 [ 5 3 19 6]-0.12613 [ 3 5 6 19]-0.12613 [ 5 4 19 15]-0.12031 [ 4 5 15 19]-0.12031 [ 3 3 8 6]-0.10817 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3868736813. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.09 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880233848901 0.107205354732 0.107205354732 -38.380615260402 ------------------------------------------------------------ Mk-MRCC Energy -38.9022658163776 ------------------------------------------------------------ Eigenvector -0.979528667450341 0.201304718382254 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003108235-0.0065739434 3 8 T2 AB 0.0000582256-0.0312171422 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105358425322 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31217142E-01. Largest element of DIIS residual : -0.31217142E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056274874-0.1480413171 2 6 T2 AB 0.0000599614-0.0402062372 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247308642047 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14804132E+00. Largest element of DIIS residual : -0.14804132E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105358425322 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247308642047 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985592274224 0.071093442274 0.074736714484 -38.627923902449 ------------------------------------------------------------ Mk-MRCC Energy -38.9998771095095 ------------------------------------------------------------ Eigenvector -0.980404862403855 0.196993161746489 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002319721-0.0038302005 2 12 T2 AB 0.0000138643 0.0082368568 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123138185852 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82368568E-02. Largest element of DIIS residual : 0.54994655E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0020991984-0.0647121425 2 6 T2 AB 0.0000172701-0.0112106264 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306444079067 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64712143E-01. Largest element of DIIS residual : -0.42223375E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.126924393859 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322417846395 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007158242760 0.060874438814 0.066646097603 -38.703033106798 ------------------------------------------------------------ Mk-MRCC Energy -39.0199594621060 ------------------------------------------------------------ Eigenvector -0.978596594473069 0.205788010548993 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000562459-0.0010946856 2 12 T2 AB 0.0000043056 0.0051014737 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128829966190 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51014737E-02. Largest element of DIIS residual : 0.44461412E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009943412-0.0354022003 2 6 T2 AB 0.0000071717-0.0075008132 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338760236079 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35402200E-01. Largest element of DIIS residual : -0.24018411E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130139065965 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351403875208 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372914866 0.057507520561 0.063019456294 -38.732019135611 ------------------------------------------------------------ Mk-MRCC Energy -39.0228347382541 ------------------------------------------------------------ Eigenvector -0.977316595729712 0.211783549198907 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000259035-0.0007215506 3 7 T2 AB 0.0000018015 0.0026004976 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130244551990 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26004976E-02. Largest element of DIIS residual : 0.17571999E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003850691-0.0140426133 2 6 T2 AB 0.0000034665-0.0032237349 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.355461744319 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14042613E-01. Largest element of DIIS residual : -0.27536471E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130685282859 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364407101168 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010919131760 0.056204635734 0.061130394818 -38.745022361570 ------------------------------------------------------------ Mk-MRCC Energy -39.0232672871341 ------------------------------------------------------------ Eigenvector -0.976705924629562 0.214582237833221 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000143360-0.0003895693 3 7 T2 AB 0.0000009304 0.0014551179 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130701543856 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14551179E-02. Largest element of DIIS residual : 0.78346422E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00873 [ 3 8 ]-0.00784 [ 2 12 ]-0.00664 [ 2 9 ] 0.00620 [ 5 21 ] 0.00486 [ 5 23 ] 0.00443 [ 2 7 ] 0.00438 [ 5 24 ] 0.00287 [ 5 20 ] 0.00286 [ 2 14 ]-0.00259 [ 3 9 ] 0.00201 [ 5 19 ] 0.00200 [ 3 11 ]-0.00166 [ 2 10 ]-0.00148 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179078758. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04548 [ 2 3 15 15] 0.04548 [ 3 3 8 8]-0.04125 [ 5 5 19 19]-0.03701 [ 5 5 21 21]-0.03329 [ 5 5 9 9]-0.03260 [ 5 5 21 19]-0.02970 [ 5 5 19 21]-0.02970 [ 5 5 20 20]-0.02896 [ 2 2 9 9]-0.02803 [ 3 3 17 15] 0.02774 [ 3 3 15 17] 0.02774 [ 2 2 7 7]-0.02765 [ 2 2 17 17]-0.02631 [ 3 3 19 19]-0.02583 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2352612445. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000577598-0.0018229507 2 6 T2 AB 0.0000011146-0.0012050537 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.364873896269 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18229507E-02. Largest element of DIIS residual : -0.91404168E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32484 [ 4 17 ] 0.16518 [ 4 16 ]-0.11807 [ 4 18 ] 0.05052 [ 5 20 ]-0.02784 [ 5 23 ] 0.02469 [ 2 7 ]-0.01999 [ 5 19 ] 0.01673 [ 5 21 ] 0.01337 [ 2 11 ] 0.01289 [ 2 9 ]-0.00954 [ 1 6 ] 0.00941 [ 2 10 ] 0.00683 [ 2 13 ]-0.00473 [ 2 8 ]-0.00427 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3898857288. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05734 [ 5 5 6 6]-0.04348 [ 5 5 19 19]-0.03769 [ 4 2 17 6]-0.03474 [ 2 4 6 17]-0.03474 [ 5 5 21 21]-0.03335 [ 5 5 20 20]-0.03108 [ 5 5 21 19]-0.03008 [ 5 5 19 21]-0.03008 [ 5 5 9 9]-0.02939 [ 2 2 7 7]-0.02646 [ 4 4 12 6]-0.02611 [ 4 4 6 12]-0.02611 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2421710089. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130825915177 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365669764808 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011059764078 0.056032015025 0.059794559743 -38.746285025211 ------------------------------------------------------------ Mk-MRCC Energy -39.0231605438313 ------------------------------------------------------------ Eigenvector -0.977465486709930 0.211095291967680 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000082200-0.0002552329 3 7 T2 AB 0.0000004546 0.0006150078 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130829794844 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.61500775E-03. Largest element of DIIS residual : 0.29801509E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000044969-0.0000979874 5 19 T2 AB 0.0000003682-0.0006051596 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365586691197 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.60515955E-03. Largest element of DIIS residual : -0.46737774E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130872525904 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365578693789 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011106374806 0.056057020655 0.058937761151 -38.746193954191 ------------------------------------------------------------ Mk-MRCC Energy -39.0230403405601 ------------------------------------------------------------ Eigenvector -0.978081274019556 0.208223489098329 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019028-0.0000585639 2 7 T2 AB 0.0000001284 0.0001727290 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130876478514 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17272897E-03. Largest element of DIIS residual : 0.60349043E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039594-0.0001284934 2 6 T2 AB 0.0000001562-0.0002919684 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365656278317 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29196842E-03. Largest element of DIIS residual : -0.14145980E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130893865275 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365779075292 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011127714176 0.056041014897 0.058730883870 -38.746394335695 ------------------------------------------------------------ Mk-MRCC Energy -39.0230256386094 ------------------------------------------------------------ Eigenvector -0.978197131703653 0.207678529286843 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006685 0.0000159725 3 9 T2 AB 0.0000000309 0.0000236888 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130890709204 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23688784E-04. Largest element of DIIS residual : 0.16758598E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006358 0.0000147821 2 6 T2 AB 0.0000000484-0.0000876889 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365776241446 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.87688866E-04. Largest element of DIIS residual : -0.34886188E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130894318251 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365778995483 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011128167152 0.056040545113 0.058699283786 -38.746394255885 ------------------------------------------------------------ Mk-MRCC Energy -39.0230198362339 ------------------------------------------------------------ Eigenvector -0.978218954753859 0.207575712838154 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004393 0.0000139384 3 7 T2 AB 0.0000000103 0.0000170011 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892564819 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.17001142E-04. Largest element of DIIS residual : 0.15741416E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003552 0.0000101912 2 6 T2 AB 0.0000000114-0.0000172763 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365771693278 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17276272E-04. Largest element of DIIS residual : 0.56147022E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130893173494 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365763462031 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011127022395 0.056042478032 0.058693829896 -38.746378722434 ------------------------------------------------------------ Mk-MRCC Energy -39.0230174323577 ------------------------------------------------------------ Eigenvector -0.978224870833456 0.207547830831516 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002470 0.0000077795 3 7 T2 AB 0.0000000046 0.0000077299 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892717373 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.77794779E-05. Largest element of DIIS residual : 0.51543370E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00858 [ 3 8 ]-0.00767 [ 2 12 ]-0.00660 [ 2 9 ] 0.00607 [ 5 21 ] 0.00488 [ 5 23 ] 0.00440 [ 2 7 ] 0.00400 [ 5 24 ] 0.00288 [ 5 20 ] 0.00280 [ 2 14 ]-0.00258 [ 5 19 ] 0.00200 [ 3 9 ] 0.00171 [ 3 11 ]-0.00170 [ 2 10 ]-0.00147 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175591137. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04814 [ 2 3 15 15] 0.04814 [ 3 3 8 8]-0.04115 [ 5 5 19 19]-0.03690 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03256 [ 5 5 21 19]-0.02962 [ 5 5 19 21]-0.02962 [ 5 5 20 20]-0.02898 [ 2 2 9 9]-0.02807 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 7 7]-0.02768 [ 2 2 17 17]-0.02595 [ 3 3 19 19]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2362542928. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001177 0.0000025730 5 19 T2 AB 0.0000000026-0.0000023260 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365763623770 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25729593E-05. Largest element of DIIS residual : -0.29701150E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32545 [ 4 17 ] 0.16520 [ 4 16 ]-0.11803 [ 4 18 ] 0.05053 [ 5 20 ]-0.02778 [ 5 23 ] 0.02468 [ 2 7 ]-0.01991 [ 5 19 ] 0.01648 [ 5 21 ] 0.01323 [ 2 11 ] 0.01287 [ 2 9 ]-0.00951 [ 1 6 ] 0.00941 [ 2 10 ] 0.00681 [ 2 13 ]-0.00473 [ 2 8 ]-0.00430 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903690628. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05739 [ 5 5 6 6]-0.04373 [ 5 5 19 19]-0.03756 [ 4 2 17 6]-0.03491 [ 2 4 6 17]-0.03491 [ 5 5 21 21]-0.03324 [ 5 5 20 20]-0.03109 [ 5 5 21 19]-0.02996 [ 5 5 19 21]-0.02996 [ 5 5 9 9]-0.02948 [ 2 2 7 7]-0.02640 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02569 [ 4 5 16 21]-0.02569 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2419220254. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892676569 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365762925827 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126525470 0.056042562063 0.058690102964 -38.746378186230 ------------------------------------------------------------ Mk-MRCC Energy -39.0230162270046 ------------------------------------------------------------ Eigenvector -0.978227444525119 0.207535700008107 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000954 0.0000028239 3 7 T2 AB 0.0000000019 0.0000040764 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892627106 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40763607E-05. Largest element of DIIS residual : 0.24005964E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000685-0.0000020825 2 6 T2 AB 0.0000000009 0.0000008178 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365763751050 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.20825423E-05. Largest element of DIIS residual : -0.85772115E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892581338 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365764975610 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126430239 0.056042374546 0.058688692567 -38.746380236013 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159080708 ------------------------------------------------------------ Eigenvector -0.978228096275320 0.207532627934893 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000225 0.0000006956 3 7 T2 AB 0.0000000006 0.0000010393 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892620531 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10393491E-05. Largest element of DIIS residual : -0.39550543E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000122-0.0000003572 2 6 T2 AB 0.0000000002-0.0000002060 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765146612 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.35716484E-06. Largest element of DIIS residual : -0.21381306E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892610696 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765393202 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126459598 0.056042335933 0.058688516063 -38.746380653605 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159112897 ------------------------------------------------------------ Eigenvector -0.978228159876166 0.207532328145014 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000029-0.0000000489 5 19 T2 AB 0.0000000003 0.0000004687 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892592556 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.46870917E-06. Largest element of DIIS residual : 0.27807621E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000234 5 20 T2 AB 0.0000000000 0.0000000483 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765404534 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.48284965E-07. Largest element of DIIS residual : 0.37843133E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892590758 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765427123 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126439659 0.056042333664 0.058688605828 -38.746380687525 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159105450 ------------------------------------------------------------ Eigenvector -0.978228090155320 0.207532656782194 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000472 2 7 T2 AB 0.0000000001 0.0000001842 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892577028 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18415648E-06. Largest element of DIIS residual : 0.12116042E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000159 2 7 T2 AB 0.0000000000 0.0000000206 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765426362 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.20631395E-07. Largest element of DIIS residual : 0.16039235E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892567560 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765427732 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126416461 0.056042334229 0.058688727211 -38.746380688135 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159120197 ------------------------------------------------------------ Eigenvector -0.978228003147288 0.207533066903733 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000267 3 7 T2 AB 0.0000000001-0.0000000720 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892560525 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.72036510E-07. Largest element of DIIS residual : -0.58633971E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00858 [ 3 8 ]-0.00767 [ 2 12 ]-0.00660 [ 2 9 ] 0.00607 [ 5 21 ] 0.00487 [ 5 23 ] 0.00440 [ 2 7 ] 0.00400 [ 5 24 ] 0.00288 [ 5 20 ] 0.00280 [ 2 14 ]-0.00258 [ 5 19 ] 0.00200 [ 3 9 ] 0.00171 [ 3 11 ]-0.00170 [ 2 10 ]-0.00147 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175600066. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04815 [ 2 3 15 15] 0.04815 [ 3 3 8 8]-0.04115 [ 5 5 19 19]-0.03690 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03256 [ 5 5 21 19]-0.02962 [ 5 5 19 21]-0.02962 [ 5 5 20 20]-0.02898 [ 2 2 9 9]-0.02807 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 7 7]-0.02768 [ 2 2 17 17]-0.02595 [ 3 3 19 19]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2362533139. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000065 2 6 T2 AB 0.0000000000 0.0000000074 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765425314 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.74188350E-08. Largest element of DIIS residual : 0.59019255E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32545 [ 4 17 ] 0.16520 [ 4 16 ]-0.11803 [ 4 18 ] 0.05053 [ 5 20 ]-0.02778 [ 5 23 ] 0.02468 [ 2 7 ]-0.01991 [ 5 19 ] 0.01649 [ 5 21 ] 0.01323 [ 2 11 ] 0.01287 [ 2 9 ]-0.00951 [ 1 6 ] 0.00941 [ 2 10 ] 0.00681 [ 2 13 ]-0.00473 [ 2 8 ]-0.00430 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903749207. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05739 [ 5 5 6 6]-0.04373 [ 5 5 19 19]-0.03756 [ 4 2 17 6]-0.03491 [ 2 4 6 17]-0.03491 [ 5 5 21 21]-0.03324 [ 5 5 20 20]-0.03109 [ 5 5 21 19]-0.02996 [ 5 5 19 21]-0.02996 [ 5 5 9 9]-0.02948 [ 2 2 7 7]-0.02640 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02569 [ 4 5 16 21]-0.02569 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2419221367. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892554004 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765424368 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126402905 0.056042334689 0.058688801819 -38.746380684771 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159134690 ------------------------------------------------------------ Eigenvector -0.978227950319272 0.207533315913747 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000054 2 9 T2 AB 0.0000000000-0.0000000338 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892551756 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.33785387E-07. Largest element of DIIS residual : -0.16791253E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000037 2 6 T2 AB 0.0000000000 0.0000000035 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765422570 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.37345130E-08. Largest element of DIIS residual : 0.23745770E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892547374 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765420822 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126396276 0.056042335097 0.058688844671 -38.746380681225 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159153733 ------------------------------------------------------------ Eigenvector -0.978227920386258 0.207533457005796 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000072 3 7 T2 AB 0.0000000000-0.0000000126 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892547722 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.12605718E-07. Largest element of DIIS residual : -0.10364631E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765420014 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.14841099E-08. Largest element of DIIS residual : 0.13397627E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546898 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765419694 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395799 0.056042335248 0.058688856168 -38.746380680097 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159171340 ------------------------------------------------------------ Eigenvector -0.978227912572513 0.207533493836592 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000055 3 7 T2 AB 0.0000000000-0.0000000048 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546899 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55023822E-08. Largest element of DIIS residual : 0.37326435E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765419000 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.12937598E-08. Largest element of DIIS residual : 0.12850533E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546615 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765418804 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395516 0.056042335364 0.058688861112 -38.746380679207 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159178099 ------------------------------------------------------------ Eigenvector -0.978227909262041 0.207533509440803 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000035 3 7 T2 AB 0.0000000000-0.0000000018 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546640 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35235106E-08. Largest element of DIIS residual : 0.22788383E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.365765418404 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.79366141E-09. Largest element of DIIS residual : 0.36403878E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546641 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765417977 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395542 0.056042335458 0.058688862408 -38.746380678380 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159180716 ------------------------------------------------------------ Eigenvector -0.978227908497526 0.207533513044414 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000010 3 7 T2 AB 0.0000000000-0.0000000007 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546539 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10373411E-08. Largest element of DIIS residual : 0.56020052E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00858 [ 3 8 ]-0.00767 [ 2 12 ]-0.00660 [ 2 9 ] 0.00607 [ 5 21 ] 0.00487 [ 5 23 ] 0.00440 [ 2 7 ] 0.00400 [ 5 24 ] 0.00288 [ 5 20 ] 0.00280 [ 2 14 ]-0.00258 [ 5 19 ] 0.00200 [ 3 9 ] 0.00171 [ 3 11 ]-0.00170 [ 2 10 ]-0.00147 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0175600196. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04815 [ 2 3 15 15] 0.04815 [ 3 3 8 8]-0.04115 [ 5 5 19 19]-0.03690 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03256 [ 5 5 21 19]-0.02962 [ 5 5 19 21]-0.02962 [ 5 5 20 20]-0.02898 [ 2 2 9 9]-0.02807 [ 3 3 17 15] 0.02805 [ 3 3 15 17] 0.02805 [ 2 2 7 7]-0.02768 [ 2 2 17 17]-0.02595 [ 3 3 19 19]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2362532442. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.365765417851 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.26042335E-09. Largest element of DIIS residual : 0.11498772E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32545 [ 4 17 ] 0.16520 [ 4 16 ]-0.11803 [ 4 18 ] 0.05053 [ 5 20 ]-0.02778 [ 5 23 ] 0.02468 [ 2 7 ]-0.01991 [ 5 19 ] 0.01649 [ 5 21 ] 0.01323 [ 2 11 ] 0.01287 [ 2 9 ]-0.00951 [ 1 6 ] 0.00941 [ 2 10 ] 0.00681 [ 2 13 ]-0.00473 [ 2 8 ]-0.00430 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903749079. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05739 [ 5 5 6 6]-0.04373 [ 5 5 19 19]-0.03756 [ 4 2 17 6]-0.03491 [ 2 4 6 17]-0.03491 [ 5 5 21 21]-0.03324 [ 5 5 20 20]-0.03109 [ 5 5 21 19]-0.02996 [ 5 5 19 21]-0.02996 [ 5 5 9 9]-0.02948 [ 2 2 7 7]-0.02640 [ 4 4 12 6]-0.02603 [ 4 4 6 12]-0.02603 [ 5 4 21 16]-0.02569 [ 4 5 16 21]-0.02569 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2419221327. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546512 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765417765 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395413 0.056042335478 0.058688862977 -38.746380678167 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159180539 ------------------------------------------------------------ Eigenvector -0.978227908118199 0.207533514832404 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546466 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.36005190E-09. Largest element of DIIS residual : -0.23100542E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.365765417716 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.93817842E-10. Largest element of DIIS residual : -0.42650925E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546441 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765417650 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395342 0.056042335488 0.058688863213 -38.746380678053 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159180289 ------------------------------------------------------------ Eigenvector -0.978227907962335 0.207533515567086 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 2 3 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546424 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12156071E-09. Largest element of DIIS residual : -0.79619556E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.365765417653 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.29685313E-10. Largest element of DIIS residual : -0.97052500E-11. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130892546412 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365765417658 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011126395313 0.056042335487 0.058688863323 -38.746380678060 ------------------------------------------------------------ Mk-MRCC Energy -39.0230159180221 ------------------------------------------------------------ Eigenvector -0.978227907881860 0.207533515946413 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130892546406 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.63954314E-10. Largest element of DIIS residual : -0.52676610E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 -0.0000000000000426 -38.902265816378 2 -0.0976112931319832 -38.999877109510 3 -0.1176936457284654 -39.019959462106 4 -0.1205689218765968 -39.022834738254 5 -0.1210014707566174 -39.023267287134 6 -0.1208947274537593 -39.023160543831 7 -0.1207745241825577 -39.023040340560 8 -0.1207598222318609 -39.023025638609 9 -0.1207540198563777 -39.023019836234 10 -0.1207516159802253 -39.023017432358 11 -0.1207504106270605 -39.023016227005 12 -0.1207500916932887 -39.023015908071 13 -0.1207500949122178 -39.023015911290 14 -0.1207500941675121 -39.023015910545 15 -0.1207500956422223 -39.023015912020 16 -0.1207500970914452 -39.023015913469 17 -0.1207500989957282 -39.023015915373 18 -0.1207501007564815 -39.023015917134 19 -0.1207501014323853 -39.023015917810 20 -0.1207501016940427 -39.023015918072 21 -0.1207501016763288 -39.023015918054 22 -0.1207501016513461 -39.023015918029 23 -0.1207501016445676 -39.023015918022 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90226581637752 Mk-MRCCSD Correlation Energy : -0.12075010164457 Total Mk-MRCCSD Energy : -39.02301591802209 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1800 seconds. 10.76 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130498257083 a.u. The total correlation energy is -0.130896231884 a.u. Pseudoenergy for determinant 1: -39.01113008078505 Determinant 2 The total correlation energy is -0.130523374194 a.u. The total correlation energy is -0.364484003464 a.u. Pseudoenergy for determinant 2: -38.74509926386687 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148844668830 a.u. Pseudoenergy for determinant 1: -39.02907851773118 Convergence information after 1 iterations: Largest element of residual vector : -0.19525044E+00. Largest element of DIIS residual : -0.19525044E+00. The total correlation energy is -0.679604965152 a.u. Pseudoenergy for determinant 2: -39.06022022555441 Convergence information after 1 iterations: Largest element of residual vector : -0.32617631E+01. Largest element of DIIS residual : -0.32617631E+01. The total correlation energy is -0.142180751020 a.u. Pseudoenergy for determinant 1: -39.02241459992104 Convergence information after 2 iterations: Largest element of residual vector : -0.19544019E-01. Largest element of DIIS residual : -0.18574033E-01. The total correlation energy is -0.601972457044 a.u. Pseudoenergy for determinant 2: -38.98258771744694 Convergence information after 2 iterations: Largest element of residual vector : -0.25312258E+00. Largest element of DIIS residual : 0.13731807E+00. The total correlation energy is -0.141174320779 a.u. Pseudoenergy for determinant 1: -39.02140816968053 Convergence information after 3 iterations: Largest element of residual vector : -0.99091974E-02. Largest element of DIIS residual : -0.61621436E-02. The total correlation energy is -0.650161399879 a.u. Pseudoenergy for determinant 2: -39.03077666028195 Convergence information after 3 iterations: Largest element of residual vector : -0.55380956E+00. Largest element of DIIS residual : -0.38747344E-01. The total correlation energy is -0.140402384913 a.u. Pseudoenergy for determinant 1: -39.02063623381397 Convergence information after 4 iterations: Largest element of residual vector : -0.64574490E-02. Largest element of DIIS residual : -0.41057952E-02. The total correlation energy is -0.637123832054 a.u. Pseudoenergy for determinant 2: -39.01773909245665 Convergence information after 4 iterations: Largest element of residual vector : 0.63556210E-01. Largest element of DIIS residual : 0.88812398E-02. The total correlation energy is -0.139909941043 a.u. Pseudoenergy for determinant 1: -39.02014378994373 Convergence information after 5 iterations: Largest element of residual vector : -0.26575990E-02. Largest element of DIIS residual : -0.19006138E-02. The total correlation energy is -0.640794678428 a.u. Pseudoenergy for determinant 2: -39.02140993883042 Convergence information after 5 iterations: Largest element of residual vector : -0.18767570E-01. Largest element of DIIS residual : 0.36976423E-02. The total correlation energy is -0.139694633946 a.u. Pseudoenergy for determinant 1: -39.01992848284672 Convergence information after 6 iterations: Largest element of residual vector : -0.58372971E-03. Largest element of DIIS residual : -0.32775857E-03. The total correlation energy is -0.640679858076 a.u. Pseudoenergy for determinant 2: -39.02129511847867 Convergence information after 6 iterations: Largest element of residual vector : -0.11172486E-01. Largest element of DIIS residual : 0.78222229E-03. The total correlation energy is -0.139685042559 a.u. Pseudoenergy for determinant 1: -39.01991889146052 Convergence information after 7 iterations: Largest element of residual vector : -0.25316162E-03. Largest element of DIIS residual : 0.14556329E-03. The total correlation energy is -0.640718560720 a.u. Pseudoenergy for determinant 2: -39.02133382112225 Convergence information after 7 iterations: Largest element of residual vector : -0.44875680E-02. Largest element of DIIS residual : 0.14659553E-03. The total correlation energy is -0.139688408080 a.u. Pseudoenergy for determinant 1: -39.01992225698162 Convergence information after 8 iterations: Largest element of residual vector : 0.99220386E-04. Largest element of DIIS residual : 0.68057415E-04. The total correlation energy is -0.640713425384 a.u. Pseudoenergy for determinant 2: -39.02132868578693 Convergence information after 8 iterations: Largest element of residual vector : -0.69246179E-03. Largest element of DIIS residual : 0.28640210E-04. The total correlation energy is -0.139689182535 a.u. Pseudoenergy for determinant 1: -39.01992303143618 Convergence information after 9 iterations: Largest element of residual vector : 0.45644345E-04. Largest element of DIIS residual : 0.19052403E-04. The total correlation energy is -0.640708403432 a.u. Pseudoenergy for determinant 2: -39.02132366383430 Convergence information after 9 iterations: Largest element of residual vector : 0.16294581E-03. Largest element of DIIS residual : 0.11424538E-04. The total correlation energy is -0.139687591122 a.u. Pseudoenergy for determinant 1: -39.01992144002347 Convergence information after 10 iterations: Largest element of residual vector : 0.11598524E-04. Largest element of DIIS residual : 0.45884834E-05. The total correlation energy is -0.640709717531 a.u. Pseudoenergy for determinant 2: -39.02132497793343 Convergence information after 10 iterations: Largest element of residual vector : -0.45122571E-04. Largest element of DIIS residual : 0.36289464E-05. The total correlation energy is -0.139686888757 a.u. Pseudoenergy for determinant 1: -39.01992073765793 Convergence information after 11 iterations: Largest element of residual vector : 0.27438860E-05. Largest element of DIIS residual : 0.18749096E-05. The total correlation energy is -0.640709502384 a.u. Pseudoenergy for determinant 2: -39.02132476278625 Convergence information after 11 iterations: Largest element of residual vector : 0.43783238E-05. Largest element of DIIS residual : -0.83071955E-06. The total correlation energy is -0.139686790299 a.u. Pseudoenergy for determinant 1: -39.01992063920010 Convergence information after 12 iterations: Largest element of residual vector : 0.16836140E-05. Largest element of DIIS residual : 0.16879168E-05. The total correlation energy is -0.640709295901 a.u. Pseudoenergy for determinant 2: -39.02132455630371 Convergence information after 12 iterations: Largest element of residual vector : 0.28970456E-05. Largest element of DIIS residual : -0.32376599E-06. The total correlation energy is -0.139686866676 a.u. Pseudoenergy for determinant 1: -39.01992071557687 Convergence information after 13 iterations: Largest element of residual vector : 0.12031248E-05. Largest element of DIIS residual : 0.87257690E-06. The total correlation energy is -0.640709319862 a.u. Pseudoenergy for determinant 2: -39.02132458026441 Convergence information after 13 iterations: Largest element of residual vector : -0.24551326E-06. Largest element of DIIS residual : -0.14615497E-06. The total correlation energy is -0.139686932921 a.u. Pseudoenergy for determinant 1: -39.01992078182182 Convergence information after 14 iterations: Largest element of residual vector : 0.59286654E-06. Largest element of DIIS residual : 0.29970302E-06. The total correlation energy is -0.640709344120 a.u. Pseudoenergy for determinant 2: -39.02132460452280 Convergence information after 14 iterations: Largest element of residual vector : -0.19767260E-06. Largest element of DIIS residual : -0.43489060E-07. The total correlation energy is -0.139686968048 a.u. Pseudoenergy for determinant 1: -39.01992081694961 Convergence information after 15 iterations: Largest element of residual vector : 0.21376495E-06. Largest element of DIIS residual : 0.14486559E-06. The total correlation energy is -0.640709402028 a.u. Pseudoenergy for determinant 2: -39.02132466243076 Convergence information after 15 iterations: Largest element of residual vector : -0.28469841E-06. Largest element of DIIS residual : -0.38451488E-07. The total correlation energy is -0.139686967237 a.u. Pseudoenergy for determinant 1: -39.01992081613808 Convergence information after 16 iterations: Largest element of residual vector : -0.78153045E-07. Largest element of DIIS residual : -0.71411113E-07. The total correlation energy is -0.640709399263 a.u. Pseudoenergy for determinant 2: -39.02132465966579 Convergence information after 16 iterations: Largest element of residual vector : 0.17860344E-06. Largest element of DIIS residual : -0.13479802E-07. The total correlation energy is -0.139686966103 a.u. Pseudoenergy for determinant 1: -39.01992081500466 Convergence information after 17 iterations: Largest element of residual vector : -0.42495718E-07. Largest element of DIIS residual : -0.23670573E-07. The total correlation energy is -0.640709396528 a.u. Pseudoenergy for determinant 2: -39.02132465693035 Convergence information after 17 iterations: Largest element of residual vector : 0.99250538E-07. Largest element of DIIS residual : -0.12592520E-07. The total correlation energy is -0.139686967689 a.u. Pseudoenergy for determinant 1: -39.01992081659057 Convergence information after 18 iterations: Largest element of residual vector : -0.20144099E-07. Largest element of DIIS residual : -0.10859574E-07. The total correlation energy is -0.640709396670 a.u. Pseudoenergy for determinant 2: -39.02132465707219 Convergence information after 18 iterations: Largest element of residual vector : 0.50533544E-07. Largest element of DIIS residual : -0.13035220E-08. The total correlation energy is -0.139686968933 a.u. Pseudoenergy for determinant 1: -39.01992081783406 Convergence information after 19 iterations: Largest element of residual vector : -0.66950769E-08. Largest element of DIIS residual : -0.30681627E-08. The total correlation energy is -0.640709398199 a.u. Pseudoenergy for determinant 2: -39.02132465860151 Convergence information after 19 iterations: Largest element of residual vector : 0.23639997E-08. Largest element of DIIS residual : -0.46343325E-09. The total correlation energy is -0.139686969304 a.u. Pseudoenergy for determinant 1: -39.01992081820475 Convergence information after 20 iterations: Largest element of residual vector : -0.32345040E-08. Largest element of DIIS residual : -0.23423508E-08. The total correlation energy is -0.640709398539 a.u. Pseudoenergy for determinant 2: -39.02132465894149 Convergence information after 20 iterations: Largest element of residual vector : -0.18486830E-08. Largest element of DIIS residual : 0.12515364E-09. The total correlation energy is -0.139686969297 a.u. Pseudoenergy for determinant 1: -39.01992081819808 Convergence information after 21 iterations: Largest element of residual vector : -0.16917889E-08. Largest element of DIIS residual : -0.14112440E-08. The total correlation energy is -0.640709398608 a.u. Pseudoenergy for determinant 2: -39.02132465901072 Convergence information after 21 iterations: Largest element of residual vector : -0.30783820E-09. Largest element of DIIS residual : 0.25664625E-10. The total correlation energy is -0.139686969224 a.u. Pseudoenergy for determinant 1: -39.01992081812530 Convergence information after 22 iterations: Largest element of residual vector : -0.93107983E-09. Largest element of DIIS residual : -0.38349963E-09. The total correlation energy is -0.640709398571 a.u. Pseudoenergy for determinant 2: -39.02132465897369 Convergence information after 22 iterations: Largest element of residual vector : 0.52176308E-09. Largest element of DIIS residual : -0.29049045E-10. The total correlation energy is -0.139686969163 a.u. Pseudoenergy for determinant 1: -39.01992081806435 Convergence information after 23 iterations: Largest element of residual vector : -0.33005052E-09. Largest element of DIIS residual : -0.33027295E-09. The total correlation energy is -0.640709398495 a.u. Pseudoenergy for determinant 2: -39.02132465889726 Convergence information after 23 iterations: Largest element of residual vector : 0.89937569E-09. Largest element of DIIS residual : -0.20122568E-10. The total correlation energy is -0.139686969157 a.u. Pseudoenergy for determinant 1: -39.01992081805860 Convergence information after 24 iterations: Largest element of residual vector : -0.15795890E-09. Largest element of DIIS residual : 0.13219539E-09. The total correlation energy is -0.640709398471 a.u. Pseudoenergy for determinant 2: -39.02132465887301 Convergence information after 24 iterations: Largest element of residual vector : 0.14666641E-08. Largest element of DIIS residual : -0.17558529E-10. The total correlation energy is -0.139686969158 a.u. Pseudoenergy for determinant 1: -39.01992081805926 Convergence information after 25 iterations: Largest element of residual vector : -0.76346297E-10. Largest element of DIIS residual : -0.43984623E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.640709398482 a.u. Pseudoenergy for determinant 2: -39.02132465888483 Convergence information after 25 iterations: Largest element of residual vector : 0.68622708E-09. Largest element of DIIS residual : -0.17752842E-10. The total correlation energy is -0.139686969156 a.u. Pseudoenergy for determinant 1: -39.01992081805722 Convergence information after 26 iterations: Largest element of residual vector : 0.48073091E-10. Largest element of DIIS residual : 0.31678431E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.640709398485 a.u. Pseudoenergy for determinant 2: -39.02132465888703 Convergence information after 26 iterations: Largest element of residual vector : 0.48742077E-09. Largest element of DIIS residual : -0.10688897E-10. The total correlation energy is -0.139686969154 a.u. Pseudoenergy for determinant 1: -39.01992081805513 Convergence information after 27 iterations: Largest element of residual vector : 0.15412272E-10. Largest element of DIIS residual : 0.60917035E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.640709398493 a.u. Pseudoenergy for determinant 2: -39.02132465889579 Convergence information after 27 iterations: Largest element of residual vector : -0.22941610E-10. Largest element of DIIS residual : -0.64913618E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.529809896126 a.u. @CHECKOUT-I, Total execution time : 0.2300 seconds. 7.19 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5576299754 H #2 y 0.7028370087 H #2 z 0.5576299754 C #1 0.0000000000 0.0000000000 -0.5576299754 H #2 1 0.0000000000 0.3514185043 0.2788149877 H #2 2 0.0000000000 -0.3514185043 0.2788149877 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7750486409 H #2 y -6.0653164044 H #2 z -4.7750486409 C #1 0.0000000000 0.0000000000 4.7750486409 H #2 1 0.0000000000 -3.0326582022 -2.3875243205 H #2 2 0.0000000000 3.0326582022 -2.3875243205 Reorthonormalization gradient ----------------------------- C #1 z -0.2903297877 H #2 y 0.3216384872 H #2 z 0.2903297877 C #1 0.0000000000 0.0000000000 -0.2903297877 H #2 1 0.0000000000 0.1608192436 0.1451648938 H #2 2 0.0000000000 -0.1608192436 0.1451648938 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.46678091 1.18643894 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2225275968 H #2 y 2.7801290715 H #2 z 2.2225275968 C #1 0.0000000000 0.0000000000 -2.2225275968 H #2 1 0.0000000000 1.3900645358 1.1112637984 H #2 2 0.0000000000 -1.3900645358 1.1112637984 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0105850264 H #2 y -0.0107322807 H #2 z -0.0105850264 C #1 0.0000000000 0.0000000000 0.0105850264 H #2 1 0.0000000000 -0.0053661404 -0.0052925132 H #2 2 0.0000000000 0.0053661404 -0.0052925132 Molecular gradient norm 0.184E-01 Total dipole moment ------------------- au Debye z -0.67582035 -1.71776428 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.12 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.25 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5201442344 H #2 y 0.6661519500 H #2 z 0.5201442344 C #1 0.0000000000 0.0000000000 -0.5201442344 H #2 1 0.0000000000 0.3330759750 0.2600721172 H #2 2 0.0000000000 -0.3330759750 0.2600721172 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5645272340 H #2 y -5.8932301062 H #2 z -4.5645272340 C #1 0.0000000000 0.0000000000 4.5645272340 H #2 1 0.0000000000 -2.9466150531 -2.2822636170 H #2 2 0.0000000000 2.9466150531 -2.2822636170 Reorthonormalization gradient ----------------------------- C #1 z -0.0415576957 H #2 y 0.0438123591 H #2 z 0.0415576957 C #1 0.0000000000 0.0000000000 -0.0415576957 H #2 1 0.0000000000 0.0219061796 0.0207788479 H #2 2 0.0000000000 -0.0219061796 0.0207788479 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.41913903 1.06534533 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.00 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0834841895 H #2 y 2.6723367823 H #2 z 2.0834841895 C #1 0.0000000000 0.0000000000 -2.0834841895 H #2 1 0.0000000000 1.3361683912 1.0417420947 H #2 2 0.0000000000 -1.3361683912 1.0417420947 Kinetic energy integral gradient -------------------------------- C #1 z -0.5994574723 H #2 y 0.5788742081 H #2 z 0.5994574723 C #1 0.0000000000 0.0000000000 -0.5994574723 H #2 1 0.0000000000 0.2894371041 0.2997287361 H #2 2 0.0000000000 -0.2894371041 0.2997287361 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.7104896565 H #2 y -5.8250726371 H #2 z -5.7104896565 C #1 0.0000000000 0.0000000000 5.7104896565 H #2 1 0.0000000000 -2.9125363186 -2.8552448283 H #2 2 0.0000000000 2.9125363186 -2.8552448283 Reorthonormalization gradient ----------------------------- C #1 z -0.0415576957 H #2 y 0.0438123591 H #2 z 0.0415576957 C #1 0.0000000000 0.0000000000 -0.0415576957 H #2 1 0.0000000000 0.0219061796 0.0207788479 H #2 2 0.0000000000 -0.0219061796 0.0207788479 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.61595613 4.10735150 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9845622230 H #2 y 2.7270726835 H #2 z 2.9845622230 C #1 0.0000000000 0.0000000000 -2.9845622230 H #2 1 0.0000000000 1.3635363417 1.4922811115 H #2 2 0.0000000000 -1.3635363417 1.4922811115 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z -0.0027629162 H #2 y 0.0036575142 H #2 z 0.0027629162 C #1 0.0000000000 0.0000000000 -0.0027629162 H #2 1 0.0000000000 0.0018287571 0.0013814581 H #2 2 0.0000000000 -0.0018287571 0.0013814581 Molecular gradient norm 0.535E-02 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6690429509 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.14 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 2. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 3.387552051432665E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12001 -0.0022900 [R ] 2.12001 -0.0022900 [A ] 1.76699 -0.0001960 1 -1 0 **** Hessian from cycle 1 read. BFGS update using last two gradients and previous step. Optimization cycle 2. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.397408 -0.058034 A -0.058034 0.271986 The eigenvectors of the Hessian matrix: 1 2 R 0.364729 0.931114 A 0.931114 -0.364729 The eigenvalues of the Hessian matrix: 0.24925 0.42014 Gradients along Hessian eigenvectors: -0.00136 -0.00294 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00654. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0022900287 0.0031880493 1.1218595660 1.1250476153 A -0.0001960015 0.1454486050 101.2408173204 101.3862659254 -------------------------------------------------------------------------- Minimum force: 0.000196001 / RMS force: 0.001625215 Updating structure... Rotational constants (in cm-1): 7.0122196367 11.0362681147 19.2315615515 Rotational constants (in MHz): 210221.0855446382 330859.0408771966 576547.7916442326 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19368692 H 1 0.00000000 -1.64504789 -1.15309846 H 1 0.00000000 1.64504789 -1.15309846 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12505 0.00000 H [ 3] 1.12505 1.74104 0.00000 Rotational constants (in cm-1): 7.0122196367 19.2315615515 11.0362681147 Rotational constants (in MHz): 210221.0855446381 576547.7916442321 330859.0408771965 There are 24 basis functions. 0.16 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.193686915967959 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.645047889393848 -1.153098459999806 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 : 5.9482593585 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0757272947987 -34.7032257329928 Current expansion coefficients: c1= 0.9763246 c2=-0.2163107 1 -35.094956225813277 0.1117693177D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.9010571405536 -37.3836135489281 Current expansion coefficients: c1= 0.0123118 c2=-0.9999242 2 -37.383686716701334 0.1069104772D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4311280748640 -38.3434093967417 Current expansion coefficients: c1= 0.9178606 c2=-0.3969029 3 -38.451302929268287 0.2741175221D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8561779564762 -38.6102875717093 Current expansion coefficients: c1= 0.9752848 c2=-0.2209517 4 -38.869481148595476 0.2275404102D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787708191740 -38.4930875983909 Current expansion coefficients: c1= 0.9745542 c2=-0.2241518 5 -38.900313920103663 0.2835181948D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8794159810583 -38.4100760634450 Current expansion coefficients: c1= 0.9783238 c2=-0.2070809 6 -38.901430530171766 0.6244711646D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8799122446431 -38.3778229005362 Current expansion coefficients: c1= 0.9798386 c2=-0.1997907 7 -38.901692583358262 0.3974219478D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800459994381 -38.3625472788415 Current expansion coefficients: c1= 0.9801840 c2=-0.1980894 8 -38.902081678630054 0.1931448803D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800932738563 -38.3817635557437 Current expansion coefficients: c1= 0.9794742 c2=-0.2015695 9 -38.902131376797172 0.3762351897D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800876153744 -38.3761531127446 Current expansion coefficients: c1= 0.9796556 c2=-0.2006859 10 -38.902161540160442 0.4013579452D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801204754037 -38.3813712626768 Current expansion coefficients: c1= 0.9794846 c2=-0.2015189 11 -38.902165062727690 0.3640261137D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801228950502 -38.3801830450063 Current expansion coefficients: c1= 0.9795311 c2=-0.2012928 12 -38.902166200262521 0.8935240671D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801239620270 -38.3800662440646 Current expansion coefficients: c1= 0.9795365 c2=-0.2012666 13 -38.902166218337356 0.1176156739D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242042832 -38.3800676957743 Current expansion coefficients: c1= 0.9795367 c2=-0.2012659 14 -38.902166219867830 0.3928222328D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242507576 -38.3800593817211 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 15 -38.902166219911869 0.5198795979D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242683063 -38.3800596114497 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 16 -38.902166219922371 0.2026338024D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242690043 -38.3800594206085 Current expansion coefficients: c1= 0.9795370 c2=-0.2012640 17 -38.902166219922627 0.3167070938D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242701645 -38.3800595147649 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 18 -38.902166219922762 0.2678303818D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242701578 -38.3800595024502 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 19 -38.902166219922776 0.3285265297D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242700910 -38.3800595032447 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 20 -38.902166219922712 0.1020600744D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242700867 -38.3800595038333 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 21 -38.902166219922712 0.1838136516D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242700823 -38.3800595040064 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 22 -38.902166219922755 0.5915900652D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8801242700814 -38.3800595040089 Current expansion coefficients: c1= 0.9795370 c2=-0.2012641 23 -38.902166219922783 0.2366371271D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 8.00000000000002 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2906738327 -307.2348592437 A1 A1 (1) 2 2 -0.8007755431 -21.7902106568 A1 A1 (1) 3 16 -0.5496122383 -14.9557095680 B2 B2 (3) 4 3 -0.4536757620 -12.3451452907 A1 A1 (1) 5 12 0.1857152413 5.0535687111 B1 B1 (2) 6 4 0.1962389326 5.3399329149 A1 A1 (1) 7 17 0.2599191949 7.0727609734 B2 B2 (3) 8 18 0.5868858705 15.9699766795 B2 B2 (3) 9 13 0.6834799366 18.5984348875 B1 B1 (2) 10 5 0.6950352209 18.9128701634 A1 A1 (1) 11 6 0.7803312439 21.2338929829 A1 A1 (1) 12 19 0.8583336950 23.3564476204 B2 B2 (3) 13 7 1.0086245107 27.4460686904 A1 A1 (1) 14 8 1.2001065607 32.6565602478 A1 A1 (1) 15 14 1.2158423210 33.0847520621 B1 B1 (2) 16 23 1.2163656907 33.0989936743 A2 A2 (4) 17 9 1.7397374086 47.3406623711 A1 A1 (1) 18 20 1.7578116444 47.8324873373 B2 B2 (3) 19 21 1.9208051723 52.2677667871 B2 B2 (3) 20 24 1.9996010099 54.4119105670 A2 A2 (4) 21 15 2.0091304754 54.6712205107 B1 B1 (2) 22 10 2.2953695700 62.4601823765 A1 A1 (1) 23 11 2.6251130016 71.4329574565 A1 A1 (1) 24 22 2.7239384265 74.1221340237 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.03 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2906738 1 14 2.6251130 1 2 -0.8007755 1 15 0.1857152 2 3 -0.4536758 1 16 0.6834799 2 4 0.1857152 2 17 1.2158423 2 5 -0.5496122 3 18 2.0091305 2 6 -0.4536758 1 19 0.2599192 3 7 0.1962389 1 20 0.5868859 3 8 0.6950352 1 21 0.8583337 3 9 0.7803312 1 22 1.7578116 3 10 1.0086245 1 23 1.9208052 3 11 1.2001066 1 24 2.7239384 3 12 1.7397374 1 25 1.2163657 4 13 2.2953696 1 26 1.9996010 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62182 [ 4 4 6 9]-0.62182 [ 4 4 7 7]-0.37526 [ 4 4 16 15]-0.30096 [ 4 4 15 16]-0.30096 [ 4 4 8 6] 0.29319 [ 4 4 6 8] 0.29319 [ 4 3 16 6]-0.25962 [ 3 4 6 16]-0.25962 [ 5 5 6 6]-0.16727 [ 5 3 19 6]-0.12659 [ 3 5 6 19]-0.12659 [ 4 5 15 19]-0.12079 [ 5 4 19 15]-0.12079 [ 3 3 8 6]-0.10782 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3418782110. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.08 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880124270081 0.107276512081 0.107276512081 -38.380059503999 ------------------------------------------------------------ Mk-MRCC Energy -38.9021662199229 ------------------------------------------------------------ Eigenvector -0.979537023175296 0.201264055978406 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003108641-0.0065998210 3 8 T2 AB 0.0000583006-0.0310034972 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105423206480 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31003497E-01. Largest element of DIIS residual : -0.31003497E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056316296-0.1482591482 2 6 T2 AB 0.0000600324-0.0401929028 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247438653935 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14825915E+00. Largest element of DIIS residual : -0.14825915E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105423206480 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247438653935 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985547476561 0.071153020783 0.074805546535 -38.627498157934 ------------------------------------------------------------ Mk-MRCC Energy -38.9998424211412 ------------------------------------------------------------ Eigenvector -0.980409816748717 0.196968503123588 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002334489-0.0038547777 2 12 T2 AB 0.0000139006 0.0082524598 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123225663649 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82524598E-02. Largest element of DIIS residual : 0.55123976E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021033637-0.0648846160 2 6 T2 AB 0.0000173062-0.0112112379 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.306636227894 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64884616E-01. Largest element of DIIS residual : -0.42388819E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127018949753 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322622932267 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007143219835 0.060917131549 0.066704171854 -38.702682436266 ------------------------------------------------------------ Mk-MRCC Energy -39.0199507600375 ------------------------------------------------------------ Eigenvector -0.978605189206249 0.205747135237899 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000566099-0.0011036011 2 12 T2 AB 0.0000043250 0.0051160546 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128936103877 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51160546E-02. Largest element of DIIS residual : 0.44584342E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009980837-0.0355347514 2 6 T2 AB 0.0000071952-0.0075159278 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.339039006587 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35534751E-01. Largest element of DIIS residual : -0.24109390E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130253570232 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351727958653 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010377840314 0.057536240573 0.063067360295 -38.731787462652 ------------------------------------------------------------ Mk-MRCC Energy -39.0228449934709 ------------------------------------------------------------ Eigenvector -0.977319738136437 0.211769047428858 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000261634-0.0007295913 3 7 T2 AB 0.0000018095 0.0026094241 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130360130917 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26094241E-02. Largest element of DIIS residual : 0.17654531E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876302-0.0141363424 2 6 T2 AB 0.0000034844-0.0032362684 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355818263175 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14136342E-01. Largest element of DIIS residual : -0.27844012E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130804084770 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364847219887 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010928354851 0.056221862466 0.061173965811 -38.744906723887 ------------------------------------------------------------ Mk-MRCC Energy -39.0232832551606 ------------------------------------------------------------ Eigenvector -0.976695145456861 0.214631295110945 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145174-0.0003948397 3 7 T2 AB 0.0000009352 0.0014625667 2 3 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130820560785 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14625667E-02. Largest element of DIIS residual : 0.79034337E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00784 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00490 [ 5 23 ] 0.00448 [ 2 7 ] 0.00445 [ 5 20 ] 0.00291 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00206 [ 3 9 ] 0.00190 [ 3 11 ]-0.00166 [ 2 10 ]-0.00151 [ 3 10 ] 0.00094 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179856190. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04557 [ 2 3 15 15] 0.04557 [ 3 3 8 8]-0.04094 [ 5 5 19 19]-0.03727 [ 5 5 21 21]-0.03324 [ 5 5 9 9]-0.03252 [ 5 5 21 19]-0.02978 [ 5 5 19 21]-0.02978 [ 5 5 20 20]-0.02898 [ 2 2 9 9]-0.02815 [ 2 2 7 7]-0.02792 [ 3 3 17 15] 0.02771 [ 3 3 15 17] 0.02771 [ 2 2 17 17]-0.02627 [ 3 3 19 19]-0.02603 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2357054208. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000581799-0.0018372412 2 6 T2 AB 0.0000011243-0.0012185533 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365319140605 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18372412E-02. Largest element of DIIS residual : -0.92356618E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32579 [ 4 17 ] 0.16501 [ 4 16 ]-0.11838 [ 4 18 ] 0.05057 [ 5 20 ]-0.02776 [ 5 23 ] 0.02474 [ 2 7 ]-0.02012 [ 5 19 ] 0.01678 [ 5 21 ] 0.01323 [ 2 11 ] 0.01290 [ 2 9 ]-0.00964 [ 1 6 ] 0.00942 [ 2 10 ] 0.00681 [ 2 13 ]-0.00471 [ 5 24 ]-0.00413 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3907111700. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04355 [ 5 5 19 19]-0.03795 [ 4 2 17 6]-0.03477 [ 2 4 6 17]-0.03477 [ 5 5 21 21]-0.03329 [ 5 5 20 20]-0.03110 [ 5 5 21 19]-0.03016 [ 5 5 19 21]-0.03016 [ 5 5 9 9]-0.02928 [ 2 2 7 7]-0.02669 [ 4 4 12 6]-0.02617 [ 4 4 6 12]-0.02617 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2426176993. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130945899867 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366124018866 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011070169949 0.056047451518 0.059833972039 -38.746183522865 ------------------------------------------------------------ Mk-MRCC Energy -39.0231770992528 ------------------------------------------------------------ Eigenvector -0.977455352735441 0.211142211338319 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083482-0.0002595576 3 7 T2 AB 0.0000004582 0.0006205463 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130949869192 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62054631E-03. Largest element of DIIS residual : 0.29944971E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045077-0.0000984448 5 19 T2 AB 0.0000003723-0.0006119346 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366039299025 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61193464E-03. Largest element of DIIS residual : -0.47254081E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130993182552 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366030060284 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011117452634 0.056073018301 0.058969434380 -38.746089564283 ------------------------------------------------------------ Mk-MRCC Energy -39.0230560597483 ------------------------------------------------------------ Eigenvector -0.978076884349633 0.208244107481855 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019332-0.0000594481 2 7 T2 AB 0.0000001297 0.0001740833 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130997218730 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17408331E-03. Largest element of DIIS residual : 0.60764276E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000040202-0.0001307166 2 6 T2 AB 0.0000001582-0.0002954497 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.366108796643 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29544973E-03. Largest element of DIIS residual : -0.14318301E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131014882281 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366233728429 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011139152363 0.056056773843 0.058759575482 -38.746293232428 ------------------------------------------------------------ Mk-MRCC Energy -39.0230412164226 ------------------------------------------------------------ Eigenvector -0.978194317298068 0.207691785118640 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006805 0.0000162900 3 9 T2 AB 0.0000000313 0.0000236530 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131011689374 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23653022E-04. Largest element of DIIS residual : 0.17136261E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006434 0.0000148531 2 6 T2 AB 0.0000000491-0.0000888253 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366231055766 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88825333E-04. Largest element of DIIS residual : -0.35588757E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131015354895 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366233834277 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011139624976 0.056056272478 0.058727390865 -38.746293338277 ------------------------------------------------------------ Mk-MRCC Energy -39.0230353214183 ------------------------------------------------------------ Eigenvector -0.978216509541382 0.207587235784562 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004501 0.0000142866 3 7 T2 AB 0.0000000104 0.0000167219 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013578018 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16721893E-04. Largest element of DIIS residual : 0.15541876E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003584 0.0000102862 2 6 T2 AB 0.0000000115-0.0000175126 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366226487932 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17512606E-04. Largest element of DIIS residual : 0.56207272E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131014197515 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366218161180 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011138467597 0.056058226134 0.058721811735 -38.746277665179 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328797969 ------------------------------------------------------------ Eigenvector -0.978222528944123 0.207558868435353 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002541 0.0000080036 3 7 T2 AB 0.0000000046 0.0000075581 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013733643 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80035867E-05. Largest element of DIIS residual : 0.53337333E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00861 [ 3 8 ]-0.00767 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00492 [ 5 23 ] 0.00445 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00285 [ 2 14 ]-0.00258 [ 5 19 ] 0.00206 [ 3 11 ]-0.00170 [ 3 9 ] 0.00159 [ 2 10 ]-0.00150 [ 3 10 ] 0.00099 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176348908. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04826 [ 2 3 15 15] 0.04826 [ 3 3 8 8]-0.04084 [ 5 5 19 19]-0.03716 [ 5 5 21 21]-0.03319 [ 5 5 9 9]-0.03248 [ 5 5 21 19]-0.02970 [ 5 5 19 21]-0.02970 [ 5 5 20 20]-0.02901 [ 2 2 9 9]-0.02819 [ 3 3 17 15] 0.02802 [ 3 3 15 17] 0.02802 [ 2 2 7 7]-0.02795 [ 3 3 19 19]-0.02595 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367110050. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001199 0.0000026024 5 19 T2 AB 0.0000000027-0.0000023799 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366218328923 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.26024412E-05. Largest element of DIIS residual : -0.30124936E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32640 [ 4 17 ] 0.16504 [ 4 16 ]-0.11834 [ 4 18 ] 0.05058 [ 5 20 ]-0.02770 [ 5 23 ] 0.02473 [ 2 7 ]-0.02004 [ 5 19 ] 0.01652 [ 5 21 ] 0.01310 [ 2 11 ] 0.01287 [ 2 9 ]-0.00962 [ 1 6 ] 0.00942 [ 2 10 ] 0.00679 [ 2 13 ]-0.00471 [ 5 24 ]-0.00413 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3911986143. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05738 [ 5 5 6 6]-0.04381 [ 5 5 19 19]-0.03782 [ 4 2 17 6]-0.03494 [ 2 4 6 17]-0.03494 [ 5 5 21 21]-0.03318 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.03003 [ 5 5 19 21]-0.03003 [ 5 5 9 9]-0.02938 [ 2 2 7 7]-0.02663 [ 4 4 12 6]-0.02609 [ 4 4 6 12]-0.02609 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2423678198. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013692329 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366217628783 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137962410 0.056058310611 0.058718032677 -38.746277132782 ------------------------------------------------------------ Mk-MRCC Energy -39.0230316567471 ------------------------------------------------------------ Eigenvector -0.978225135803870 0.207546581955715 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000989 0.0000029366 3 7 T2 AB 0.0000000019 0.0000040255 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013640639 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40255371E-05. Largest element of DIIS residual : 0.24020212E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000697-0.0000021187 2 6 T2 AB 0.0000000010 0.0000008504 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366218463454 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21187025E-05. Largest element of DIIS residual : -0.87206407E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013593856 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366219720728 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137863937 0.056058120047 0.058716602466 -38.746279224727 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313320022 ------------------------------------------------------------ Eigenvector -0.978225794206212 0.207543478696934 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000238 0.0000007439 3 7 T2 AB 0.0000000006 0.0000010348 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013633079 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10348180E-05. Largest element of DIIS residual : -0.39204009E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000122-0.0000003563 2 6 T2 AB 0.0000000002-0.0000002083 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366219890229 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.35627196E-06. Largest element of DIIS residual : -0.21338117E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013622754 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220138408 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137892836 0.056058081530 0.058716419942 -38.746279642407 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313336371 ------------------------------------------------------------ Eigenvector -0.978225861845380 0.207543159889368 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000513 5 19 T2 AB 0.0000000003 0.0000004707 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013604611 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47073662E-06. Largest element of DIIS residual : 0.28090084E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012 0.0000000243 2 7 T2 AB 0.0000000000 0.0000000506 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220148762 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.50568883E-07. Largest element of DIIS residual : 0.39813261E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013602770 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220171383 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137872851 0.056058079357 0.058716509253 -38.746279675382 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313327377 ------------------------------------------------------------ Eigenvector -0.978225792596491 0.207543486284122 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000015-0.0000000448 2 7 T2 AB 0.0000000001 0.0000001860 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013589037 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18596462E-06. Largest element of DIIS residual : 0.12311448E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000144 2 7 T2 AB 0.0000000000 0.0000000217 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220169944 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21729618E-07. Largest element of DIIS residual : 0.16700669E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013579606 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220170910 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137849688 0.056058080050 0.058716630438 -38.746279674909 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313341855 ------------------------------------------------------------ Eigenvector -0.978225705923316 0.207543894805001 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000255 3 7 T2 AB 0.0000000001-0.0000000723 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013572504 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.72275883E-07. Largest element of DIIS residual : -0.59489546E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00861 [ 3 8 ]-0.00767 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00492 [ 5 23 ] 0.00445 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00285 [ 2 14 ]-0.00258 [ 5 19 ] 0.00206 [ 3 11 ]-0.00170 [ 3 9 ] 0.00160 [ 2 10 ]-0.00150 [ 3 10 ] 0.00099 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176358159. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04827 [ 2 3 15 15] 0.04827 [ 3 3 8 8]-0.04084 [ 5 5 19 19]-0.03716 [ 5 5 21 21]-0.03319 [ 5 5 9 9]-0.03248 [ 5 5 21 19]-0.02970 [ 5 5 19 21]-0.02970 [ 5 5 20 20]-0.02901 [ 2 2 9 9]-0.02819 [ 3 3 17 15] 0.02802 [ 3 3 15 17] 0.02802 [ 2 2 7 7]-0.02795 [ 3 3 19 19]-0.02595 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367100097. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000070 2 6 T2 AB 0.0000000000 0.0000000077 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220168199 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.77321994E-08. Largest element of DIIS residual : 0.61286740E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32641 [ 4 17 ] 0.16504 [ 4 16 ]-0.11834 [ 4 18 ] 0.05058 [ 5 20 ]-0.02770 [ 5 23 ] 0.02473 [ 2 7 ]-0.02004 [ 5 19 ] 0.01653 [ 5 21 ] 0.01310 [ 2 11 ] 0.01287 [ 2 9 ]-0.00962 [ 1 6 ] 0.00942 [ 2 10 ] 0.00679 [ 2 13 ]-0.00471 [ 5 24 ]-0.00413 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3912045835. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05738 [ 5 5 6 6]-0.04380 [ 5 5 19 19]-0.03782 [ 4 2 17 6]-0.03495 [ 2 4 6 17]-0.03495 [ 5 5 21 21]-0.03318 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.03003 [ 5 5 19 21]-0.03003 [ 5 5 9 9]-0.02938 [ 2 2 7 7]-0.02663 [ 4 4 12 6]-0.02609 [ 4 4 6 12]-0.02609 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2423679117. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013565990 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220167113 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137836072 0.056058080554 0.058716705075 -38.746279671112 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313355720 ------------------------------------------------------------ Eigenvector -0.978225653151189 0.207544143538020 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000055 2 9 T2 AB 0.0000000000-0.0000000341 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013563684 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34121862E-07. Largest element of DIIS residual : -0.16965772E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220165201 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.39420828E-08. Largest element of DIIS residual : 0.24185171E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013559230 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220163298 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137829311 0.056058080990 0.058716748385 -38.746279667297 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313374330 ------------------------------------------------------------ Eigenvector -0.978225622934838 0.207544285957837 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000069 3 7 T2 AB 0.0000000000-0.0000000129 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013559570 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.12917548E-07. Largest element of DIIS residual : -0.10555050E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220162482 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.14902155E-08. Largest element of DIIS residual : 0.12753779E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558713 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220162098 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828795 0.056058081149 0.058716760091 -38.746279666097 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313391941 ------------------------------------------------------------ Eigenvector -0.978225614985207 0.207544323427100 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000054 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558715 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.53929142E-08. Largest element of DIIS residual : 0.36605986E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220161419 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13141737E-08. Largest element of DIIS residual : 0.12373265E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558423 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220161233 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828504 0.056058081261 0.058716765086 -38.746279665233 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313398726 ------------------------------------------------------------ Eigenvector -0.978225611635746 0.207544339214229 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000035 3 7 T2 AB 0.0000000000-0.0000000018 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558450 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.34978346E-08. Largest element of DIIS residual : 0.23245999E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366220160836 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.77706319E-09. Largest element of DIIS residual : 0.36638752E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558452 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220160410 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828533 0.056058081355 0.058716766384 -38.746279664409 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313401376 ------------------------------------------------------------ Eigenvector -0.978225610870383 0.207544342821639 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558351 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10610870E-08. Largest element of DIIS residual : 0.56408558E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00861 [ 3 8 ]-0.00767 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00492 [ 5 23 ] 0.00445 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00285 [ 2 14 ]-0.00258 [ 5 19 ] 0.00206 [ 3 11 ]-0.00170 [ 3 9 ] 0.00160 [ 2 10 ]-0.00150 [ 3 10 ] 0.00099 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176358290. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04827 [ 2 3 15 15] 0.04827 [ 3 3 8 8]-0.04084 [ 5 5 19 19]-0.03716 [ 5 5 21 21]-0.03319 [ 5 5 9 9]-0.03248 [ 5 5 21 19]-0.02970 [ 5 5 19 21]-0.02970 [ 5 5 20 20]-0.02901 [ 2 2 9 9]-0.02819 [ 3 3 17 15] 0.02802 [ 3 3 15 17] 0.02802 [ 2 2 7 7]-0.02795 [ 3 3 19 19]-0.02595 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367099386. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366220160289 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25169150E-09. Largest element of DIIS residual : 0.11572979E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32641 [ 4 17 ] 0.16504 [ 4 16 ]-0.11834 [ 4 18 ] 0.05058 [ 5 20 ]-0.02770 [ 5 23 ] 0.02473 [ 2 7 ]-0.02004 [ 5 19 ] 0.01653 [ 5 21 ] 0.01310 [ 2 11 ] 0.01287 [ 2 9 ]-0.00962 [ 1 6 ] 0.00942 [ 2 10 ] 0.00679 [ 2 13 ]-0.00471 [ 5 24 ]-0.00413 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3912045700. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05738 [ 5 5 6 6]-0.04380 [ 5 5 19 19]-0.03782 [ 4 2 17 6]-0.03495 [ 2 4 6 17]-0.03495 [ 5 5 21 21]-0.03318 [ 5 5 20 20]-0.03111 [ 5 5 21 19]-0.03003 [ 5 5 19 21]-0.03003 [ 5 5 9 9]-0.02938 [ 2 2 7 7]-0.02663 [ 4 4 12 6]-0.02609 [ 4 4 6 12]-0.02609 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2423679076. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558324 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220160208 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828405 0.056058081374 0.058716766964 -38.746279664207 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313401233 ------------------------------------------------------------ Eigenvector -0.978225610482251 0.207544344651036 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558278 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37747303E-09. Largest element of DIIS residual : -0.23711437E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366220160158 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.94618369E-10. Largest element of DIIS residual : -0.46478395E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558252 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220160092 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828334 0.056058081385 0.058716767209 -38.746279664091 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313400997 ------------------------------------------------------------ Eigenvector -0.978225610320713 0.207544345412419 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558235 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12490559E-09. Largest element of DIIS residual : -0.81321004E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366220160094 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30860512E-10. Largest element of DIIS residual : -0.10876405E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131013558223 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366220160098 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137828304 0.056058081383 0.058716767322 -38.746279664097 ------------------------------------------------------------ Mk-MRCC Energy -39.0230313400933 ------------------------------------------------------------ Eigenvector -0.978225610237849 0.207544345802981 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131013558217 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.65165665E-10. Largest element of DIIS residual : -0.53619485E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 -0.0000000000000782 -38.902166219923 2 -0.0976762012183983 -38.999842421141 3 -0.1177845401146769 -39.019950760037 4 -0.1206787735481427 -39.022844993471 5 -0.1211170352378232 -39.023283255161 6 -0.1210108793300506 -39.023177099253 7 -0.1208898398255229 -39.023056059748 8 -0.1208749964997793 -39.023041216423 9 -0.1208691014955576 -39.023035321418 10 -0.1208666598741246 -39.023032879797 11 -0.1208654368242676 -39.023031656747 12 -0.1208651120793860 -39.023031332002 13 -0.1208651137143093 -39.023031333637 14 -0.1208651128149327 -39.023031332738 15 -0.1208651142627488 -39.023031334186 16 -0.1208651156492522 -39.023031335572 17 -0.1208651175102133 -39.023031337433 18 -0.1208651192712935 -39.023031339194 19 -0.1208651199498263 -39.023031339873 20 -0.1208651202147806 -39.023031340138 21 -0.1208651202005413 -39.023031340123 22 -0.1208651201769158 -39.023031340100 23 -0.1208651201704853 -39.023031340093 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90216621992278 Mk-MRCCSD Correlation Energy : -0.12086512017049 Total Mk-MRCCSD Energy : -39.02303134009327 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1800 seconds. 10.70 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130619070470 a.u. The total correlation energy is -0.131017392004 a.u. Pseudoenergy for determinant 1: -39.01114166208589 Determinant 2 The total correlation energy is -0.130602526737 a.u. The total correlation energy is -0.364933417307 a.u. Pseudoenergy for determinant 2: -38.74499292130594 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148962445181 a.u. Pseudoenergy for determinant 1: -39.02908671526198 Convergence information after 1 iterations: Largest element of residual vector : -0.19520545E+00. Largest element of DIIS residual : -0.19520545E+00. The total correlation energy is -0.679468813380 a.u. Pseudoenergy for determinant 2: -39.05952831737960 Convergence information after 1 iterations: Largest element of residual vector : -0.32556120E+01. Largest element of DIIS residual : -0.32556120E+01. The total correlation energy is -0.142295986380 a.u. Pseudoenergy for determinant 1: -39.02242025646176 Convergence information after 2 iterations: Largest element of residual vector : -0.19561882E-01. Largest element of DIIS residual : -0.18590549E-01. The total correlation energy is -0.602222536842 a.u. Pseudoenergy for determinant 2: -38.98228204084069 Convergence information after 2 iterations: Largest element of residual vector : -0.25494299E+00. Largest element of DIIS residual : 0.13619507E+00. The total correlation energy is -0.141288067034 a.u. Pseudoenergy for determinant 1: -39.02141233711536 Convergence information after 3 iterations: Largest element of residual vector : -0.99212334E-02. Largest element of DIIS residual : -0.61711784E-02. The total correlation energy is -0.650488527368 a.u. Pseudoenergy for determinant 2: -39.03054803136757 Convergence information after 3 iterations: Largest element of residual vector : -0.55436937E+00. Largest element of DIIS residual : -0.38913372E-01. The total correlation energy is -0.140514708871 a.u. Pseudoenergy for determinant 1: -39.02063897895262 Convergence information after 4 iterations: Largest element of residual vector : -0.64703154E-02. Largest element of DIIS residual : -0.41157104E-02. The total correlation energy is -0.637452955128 a.u. Pseudoenergy for determinant 2: -39.01751245912691 Convergence information after 4 iterations: Largest element of residual vector : 0.64025641E-01. Largest element of DIIS residual : 0.88957080E-02. The total correlation energy is -0.140021014129 a.u. Pseudoenergy for determinant 1: -39.02014528421005 Convergence information after 5 iterations: Largest element of residual vector : -0.26665975E-02. Largest element of DIIS residual : -0.19119919E-02. The total correlation energy is -0.641152083387 a.u. Pseudoenergy for determinant 2: -39.02121158738625 Convergence information after 5 iterations: Largest element of residual vector : -0.18832368E-01. Largest element of DIIS residual : 0.37162625E-02. The total correlation energy is -0.139804626586 a.u. Pseudoenergy for determinant 1: -39.01992889666715 Convergence information after 6 iterations: Largest element of residual vector : -0.58911273E-03. Largest element of DIIS residual : -0.32952645E-03. The total correlation energy is -0.641041410532 a.u. Pseudoenergy for determinant 2: -39.02110091453137 Convergence information after 6 iterations: Largest element of residual vector : -0.11237364E-01. Largest element of DIIS residual : 0.78612233E-03. The total correlation energy is -0.139794890469 a.u. Pseudoenergy for determinant 1: -39.01991916055090 Convergence information after 7 iterations: Largest element of residual vector : -0.25540284E-03. Largest element of DIIS residual : 0.14702252E-03. The total correlation energy is -0.641081814100 a.u. Pseudoenergy for determinant 2: -39.02114131809872 Convergence information after 7 iterations: Largest element of residual vector : -0.45218855E-02. Largest element of DIIS residual : 0.14737384E-03. The total correlation energy is -0.139798222793 a.u. Pseudoenergy for determinant 1: -39.01992249287399 Convergence information after 8 iterations: Largest element of residual vector : 0.10037085E-03. Largest element of DIIS residual : 0.68834895E-04. The total correlation energy is -0.641077972491 a.u. Pseudoenergy for determinant 2: -39.02113747648986 Convergence information after 8 iterations: Largest element of residual vector : -0.70198945E-03. Largest element of DIIS residual : 0.29300638E-04. The total correlation energy is -0.139798966277 a.u. Pseudoenergy for determinant 1: -39.01992323635834 Convergence information after 9 iterations: Largest element of residual vector : 0.46191773E-04. Largest element of DIIS residual : 0.19209436E-04. The total correlation energy is -0.641072936970 a.u. Pseudoenergy for determinant 2: -39.02113244096921 Convergence information after 9 iterations: Largest element of residual vector : 0.16578720E-03. Largest element of DIIS residual : 0.11351084E-04. The total correlation energy is -0.139797331142 a.u. Pseudoenergy for determinant 1: -39.01992160122379 Convergence information after 10 iterations: Largest element of residual vector : 0.11706849E-04. Largest element of DIIS residual : 0.46251695E-05. The total correlation energy is -0.641074183618 a.u. Pseudoenergy for determinant 2: -39.02113368761739 Convergence information after 10 iterations: Largest element of residual vector : -0.45213105E-04. Largest element of DIIS residual : 0.36861887E-05. The total correlation energy is -0.139796616523 a.u. Pseudoenergy for determinant 1: -39.01992088660489 Convergence information after 11 iterations: Largest element of residual vector : 0.27621560E-05. Largest element of DIIS residual : 0.18973012E-05. The total correlation energy is -0.641073978615 a.u. Pseudoenergy for determinant 2: -39.02113348261408 Convergence information after 11 iterations: Largest element of residual vector : 0.44599659E-05. Largest element of DIIS residual : -0.90582783E-06. The total correlation energy is -0.139796517591 a.u. Pseudoenergy for determinant 1: -39.01992078767245 Convergence information after 12 iterations: Largest element of residual vector : 0.17048355E-05. Largest element of DIIS residual : 0.17098705E-05. The total correlation energy is -0.641073765287 a.u. Pseudoenergy for determinant 2: -39.02113326928647 Convergence information after 12 iterations: Largest element of residual vector : 0.30128250E-05. Largest element of DIIS residual : -0.34895231E-06. The total correlation energy is -0.139796595481 a.u. Pseudoenergy for determinant 1: -39.01992086556209 Convergence information after 13 iterations: Largest element of residual vector : 0.12198698E-05. Largest element of DIIS residual : 0.88522913E-06. The total correlation energy is -0.641073788530 a.u. Pseudoenergy for determinant 2: -39.02113329252905 Convergence information after 13 iterations: Largest element of residual vector : -0.26375325E-06. Largest element of DIIS residual : -0.15204725E-06. The total correlation energy is -0.139796662854 a.u. Pseudoenergy for determinant 1: -39.01992093293557 Convergence information after 14 iterations: Largest element of residual vector : 0.60208180E-06. Largest element of DIIS residual : 0.30632824E-06. The total correlation energy is -0.641073812273 a.u. Pseudoenergy for determinant 2: -39.02113331627228 Convergence information after 14 iterations: Largest element of residual vector : -0.19053565E-06. Largest element of DIIS residual : -0.43596776E-07. The total correlation energy is -0.139796698670 a.u. Pseudoenergy for determinant 1: -39.01992096875117 Convergence information after 15 iterations: Largest element of residual vector : 0.21799887E-06. Largest element of DIIS residual : 0.14715945E-06. The total correlation energy is -0.641073871579 a.u. Pseudoenergy for determinant 2: -39.02113337557785 Convergence information after 15 iterations: Largest element of residual vector : -0.29429384E-06. Largest element of DIIS residual : -0.39026493E-07. The total correlation energy is -0.139796697857 a.u. Pseudoenergy for determinant 1: -39.01992096793814 Convergence information after 16 iterations: Largest element of residual vector : -0.79943282E-07. Largest element of DIIS residual : -0.72973050E-07. The total correlation energy is -0.641073869126 a.u. Pseudoenergy for determinant 2: -39.02113337312523 Convergence information after 16 iterations: Largest element of residual vector : 0.16986968E-06. Largest element of DIIS residual : -0.13750580E-07. The total correlation energy is -0.139796696719 a.u. Pseudoenergy for determinant 1: -39.01992096680031 Convergence information after 17 iterations: Largest element of residual vector : -0.43559987E-07. Largest element of DIIS residual : -0.24204206E-07. The total correlation energy is -0.641073866112 a.u. Pseudoenergy for determinant 2: -39.02113337011131 Convergence information after 17 iterations: Largest element of residual vector : 0.99926701E-07. Largest element of DIIS residual : -0.12566046E-07. The total correlation energy is -0.139796698361 a.u. Pseudoenergy for determinant 1: -39.01992096844201 Convergence information after 18 iterations: Largest element of residual vector : -0.20520912E-07. Largest element of DIIS residual : -0.11009174E-07. The total correlation energy is -0.641073866277 a.u. Pseudoenergy for determinant 2: -39.02113337027601 Convergence information after 18 iterations: Largest element of residual vector : 0.49075861E-07. Largest element of DIIS residual : -0.12418446E-08. The total correlation energy is -0.139796699636 a.u. Pseudoenergy for determinant 1: -39.01992096971771 Convergence information after 19 iterations: Largest element of residual vector : -0.67701309E-08. Largest element of DIIS residual : -0.30874371E-08. The total correlation energy is -0.641073867810 a.u. Pseudoenergy for determinant 2: -39.02113337180907 Convergence information after 19 iterations: Largest element of residual vector : 0.20062147E-08. Largest element of DIIS residual : -0.52164152E-09. The total correlation energy is -0.139796700013 a.u. Pseudoenergy for determinant 1: -39.01992097009474 Convergence information after 20 iterations: Largest element of residual vector : -0.32703756E-08. Largest element of DIIS residual : -0.23927274E-08. The total correlation energy is -0.641073868151 a.u. Pseudoenergy for determinant 2: -39.02113337215052 Convergence information after 20 iterations: Largest element of residual vector : -0.18656925E-08. Largest element of DIIS residual : 0.12613740E-09. The total correlation energy is -0.139796700005 a.u. Pseudoenergy for determinant 1: -39.01992097008647 Convergence information after 21 iterations: Largest element of residual vector : -0.17303736E-08. Largest element of DIIS residual : -0.14452036E-08. The total correlation energy is -0.641073868221 a.u. Pseudoenergy for determinant 2: -39.02113337221966 Convergence information after 21 iterations: Largest element of residual vector : -0.26087754E-09. Largest element of DIIS residual : 0.25349756E-10. The total correlation energy is -0.139796699930 a.u. Pseudoenergy for determinant 1: -39.01992097001170 Convergence information after 22 iterations: Largest element of residual vector : -0.95468226E-09. Largest element of DIIS residual : -0.39454206E-09. The total correlation energy is -0.641073868185 a.u. Pseudoenergy for determinant 2: -39.02113337218386 Convergence information after 22 iterations: Largest element of residual vector : 0.50564708E-09. Largest element of DIIS residual : -0.23018985E-10. The total correlation energy is -0.139796699867 a.u. Pseudoenergy for determinant 1: -39.01992096994893 Convergence information after 23 iterations: Largest element of residual vector : -0.33926646E-09. Largest element of DIIS residual : -0.33891893E-09. The total correlation energy is -0.641073868105 a.u. Pseudoenergy for determinant 2: -39.02113337210425 Convergence information after 23 iterations: Largest element of residual vector : 0.91507601E-09. Largest element of DIIS residual : 0.17405347E-10. The total correlation energy is -0.139796699862 a.u. Pseudoenergy for determinant 1: -39.01992096994300 Convergence information after 24 iterations: Largest element of residual vector : -0.16194470E-09. Largest element of DIIS residual : 0.13599806E-09. The total correlation energy is -0.641073868081 a.u. Pseudoenergy for determinant 2: -39.02113337207985 Convergence information after 24 iterations: Largest element of residual vector : 0.14583810E-08. Largest element of DIIS residual : -0.14593095E-10. The total correlation energy is -0.139796699862 a.u. Pseudoenergy for determinant 1: -39.01992096994370 Convergence information after 25 iterations: Largest element of residual vector : -0.78345053E-10. Largest element of DIIS residual : -0.45171293E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.641073868091 a.u. Pseudoenergy for determinant 2: -39.02113337209030 Convergence information after 25 iterations: Largest element of residual vector : 0.74254647E-09. Largest element of DIIS residual : -0.15084467E-10. The total correlation energy is -0.139796699860 a.u. Pseudoenergy for determinant 1: -39.01992096994159 Convergence information after 26 iterations: Largest element of residual vector : 0.49365744E-10. Largest element of DIIS residual : 0.32439708E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.641073868093 a.u. Pseudoenergy for determinant 2: -39.02113337209186 Convergence information after 26 iterations: Largest element of residual vector : 0.57570482E-09. Largest element of DIIS residual : -0.10589704E-10. The total correlation energy is -0.139796699858 a.u. Pseudoenergy for determinant 1: -39.01992096993945 Convergence information after 27 iterations: Largest element of residual vector : 0.15735194E-10. Largest element of DIIS residual : 0.62441897E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.641073868100 a.u. Pseudoenergy for determinant 2: -39.02113337209961 Convergence information after 27 iterations: Largest element of residual vector : 0.13856827E-09. Largest element of DIIS residual : -0.73564543E-11. The total correlation energy is -0.139796699857 a.u. Pseudoenergy for determinant 1: -39.01992096993814 Convergence information after 28 iterations: Largest element of residual vector : 0.68176298E-11. Largest element of DIIS residual : 0.26307876E-11. Amplitude equations converged in 28 iterations. The total correlation energy is -0.641073868103 a.u. Pseudoenergy for determinant 2: -39.02113337210175 Convergence information after 28 iterations: Largest element of residual vector : -0.32521541E-10. Largest element of DIIS residual : -0.21635693E-11. Amplitude equations converged in 28 iterations. The total correlation energy is -0.529848434321 a.u. @CHECKOUT-I, Total execution time : 0.2200 seconds. 7.03 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5538028276 H #2 y 0.7012057113 H #2 z 0.5538028276 C #1 0.0000000000 0.0000000000 -0.5538028276 H #2 1 0.0000000000 0.3506028557 0.2769014138 H #2 2 0.0000000000 -0.3506028557 0.2769014138 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7478565020 H #2 y -6.0572850294 H #2 z -4.7478565020 C #1 0.0000000000 0.0000000000 4.7478565020 H #2 1 0.0000000000 -3.0286425147 -2.3739282510 H #2 2 0.0000000000 3.0286425147 -2.3739282510 Reorthonormalization gradient ----------------------------- C #1 z -0.2890783609 H #2 y 0.3218584871 H #2 z 0.2890783609 C #1 0.0000000000 0.0000000000 -0.2890783609 H #2 1 0.0000000000 0.1609292436 0.1445391804 H #2 2 0.0000000000 -0.1609292436 0.1445391804 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47062042 1.19619801 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2106732888 H #2 y 2.7809808441 H #2 z 2.2106732888 C #1 0.0000000000 0.0000000000 -2.2106732888 H #2 1 0.0000000000 1.3904904220 1.1053366444 H #2 2 0.0000000000 -1.3904904220 1.1053366444 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0125186557 H #2 y -0.0142424870 H #2 z -0.0125186557 C #1 0.0000000000 0.0000000000 0.0125186557 H #2 1 0.0000000000 -0.0071212435 -0.0062593279 H #2 2 0.0000000000 0.0071212435 -0.0062593279 Molecular gradient norm 0.227E-01 Total dipole moment ------------------- au Debye z -0.67345500 -1.71175217 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.10 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.26 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5163643224 H #2 y 0.6644956609 H #2 z 0.5163643224 C #1 0.0000000000 0.0000000000 -0.5163643224 H #2 1 0.0000000000 0.3322478304 0.2581821612 H #2 2 0.0000000000 -0.3322478304 0.2581821612 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5368746751 H #2 y -5.8846681857 H #2 z -4.5368746751 C #1 0.0000000000 0.0000000000 4.5368746751 H #2 1 0.0000000000 -2.9423340928 -2.2684373376 H #2 2 0.0000000000 2.9423340928 -2.2684373376 Reorthonormalization gradient ----------------------------- C #1 z -0.0409615382 H #2 y 0.0432669430 H #2 z 0.0409615382 C #1 0.0000000000 0.0000000000 -0.0409615382 H #2 1 0.0000000000 0.0216334715 0.0204807691 H #2 2 0.0000000000 -0.0216334715 0.0204807691 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42314626 1.07553070 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.00 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0710307632 H #2 y 2.6726254664 H #2 z 2.0710307632 C #1 0.0000000000 0.0000000000 -2.0710307632 H #2 1 0.0000000000 1.3363127332 1.0355153816 H #2 2 0.0000000000 -1.3363127332 1.0355153816 Kinetic energy integral gradient -------------------------------- C #1 z -0.5956936772 H #2 y 0.5775483075 H #2 z 0.5956936772 C #1 0.0000000000 0.0000000000 -0.5956936772 H #2 1 0.0000000000 0.2887741537 0.2978468386 H #2 2 0.0000000000 -0.2887741537 0.2978468386 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6851632952 H #2 y -5.8182908762 H #2 z -5.6851632952 C #1 0.0000000000 0.0000000000 5.6851632952 H #2 1 0.0000000000 -2.9091454381 -2.8425816476 H #2 2 0.0000000000 2.9091454381 -2.8425816476 Reorthonormalization gradient ----------------------------- C #1 z -0.0409615382 H #2 y 0.0432669430 H #2 z 0.0409615382 C #1 0.0000000000 0.0000000000 -0.0409615382 H #2 1 0.0000000000 0.0216334715 0.0204807691 H #2 2 0.0000000000 -0.0216334715 0.0204807691 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.61647772 4.10867726 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9744578559 H #2 y 2.7289222073 H #2 z 2.9744578559 C #1 0.0000000000 0.0000000000 -2.9744578559 H #2 1 0.0000000000 1.3644611037 1.4872289280 H #2 2 0.0000000000 -1.3644611037 1.4872289280 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z -0.0008187730 H #2 y 0.0002219345 H #2 z 0.0008187730 C #1 0.0000000000 0.0000000000 -0.0008187730 H #2 1 0.0000000000 0.0001109673 0.0004093865 H #2 2 0.0000000000 -0.0001109673 0.0004093865 Molecular gradient norm 0.118E-02 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6666372917 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.22 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 3. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 4.724215764466098E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12603 -0.0003452 [R ] 2.12603 -0.0003452 [A ] 1.76952 0.0005240 2 -1 0 **** Hessian from cycle 2 read. BFGS update using last two gradients and previous step. Optimization cycle 3. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.323485 -0.002238 A -0.002238 0.291141 The eigenvectors of the Hessian matrix: 1 2 R 0.068689 0.997638 A 0.997638 -0.068689 The eigenvalues of the Hessian matrix: 0.29099 0.32364 Gradients along Hessian eigenvectors: 0.00049 -0.00052 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00208. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0003451981 0.0005600685 1.1250476153 1.1256076838 A 0.0005240114 -0.1024651231 101.3862659254 101.2838008023 -------------------------------------------------------------------------- Minimum force: 0.000345198 / RMS force: 0.000443706 Updating structure... Rotational constants (in cm-1): 7.0061807269 11.0414570125 19.1705444295 Rotational constants (in MHz): 210040.0435575161 331014.6001421108 574718.5440882738 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19399491 H 1 0.00000000 -1.64466130 -1.15493208 H 1 0.00000000 1.64466130 -1.15493208 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12561 0.00000 H [ 3] 1.12561 1.74063 0.00000 Rotational constants (in cm-1): 7.0061807269 19.1705444295 11.0414570125 Rotational constants (in MHz): 210040.0435575162 574718.5440882741 331014.6001421110 There are 24 basis functions. 0.34 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.193994910069040 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.644661301441963 -1.154932076493061 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 : 5.9455223602 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758719375615 -34.7031458214285 Current expansion coefficients: c1= 0.9763335 c2=-0.2162704 1 -35.095104541452208 0.1117478859D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8993596511141 -37.3820219045203 Current expansion coefficients: c1= 0.0123104 c2=-0.9999242 2 -37.382095072743702 0.1068900495D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4300314102017 -38.3407712288658 Current expansion coefficients: c1= 0.9198958 c2=-0.3921629 3 -38.449856869462224 0.2736806435D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563450920863 -38.6091366242778 Current expansion coefficients: c1= 0.9753615 c2=-0.2206125 4 -38.869674140758626 0.2262242067D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787380166503 -38.4908258935477 Current expansion coefficients: c1= 0.9746697 c2=-0.2236492 5 -38.900297767173200 0.2816890759D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793853752117 -38.4086290862227 Current expansion coefficients: c1= 0.9783861 c2=-0.2067863 6 -38.901397696769180 0.6230044543D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798829139751 -38.3772775032744 Current expansion coefficients: c1= 0.9798553 c2=-0.1997088 7 -38.901666221767989 0.3941434808D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800187691514 -38.3624206663125 Current expansion coefficients: c1= 0.9801811 c2=-0.1981033 8 -38.902062048349833 0.1938035680D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800656979615 -38.3812941851863 Current expansion coefficients: c1= 0.9794853 c2=-0.2015156 9 -38.902110496680457 0.3717542006D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800606128833 -38.3758140421027 Current expansion coefficients: c1= 0.9796630 c2=-0.2006502 10 -38.902139650673654 0.3923426137D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800936104282 -38.3808888703657 Current expansion coefficients: c1= 0.9794976 c2=-0.2014558 11 -38.902143303193412 0.3684720024D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800959878972 -38.3797280273176 Current expansion coefficients: c1= 0.9795430 c2=-0.2012348 12 -38.902144333604276 0.8607492546D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800970624468 -38.3796159320487 Current expansion coefficients: c1= 0.9795482 c2=-0.2012095 13 -38.902144353326165 0.1232530131D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973056924 -38.3796153394516 Current expansion coefficients: c1= 0.9795485 c2=-0.2012083 14 -38.902144354961365 0.3988909490D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973548059 -38.3796071126379 Current expansion coefficients: c1= 0.9795488 c2=-0.2012066 15 -38.902144355006996 0.5279090086D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973726186 -38.3796074002361 Current expansion coefficients: c1= 0.9795488 c2=-0.2012066 16 -38.902144355017143 0.1975713997D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973731463 -38.3796071854757 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 17 -38.902144355017242 0.3306694083D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973743592 -38.3796072844145 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 18 -38.902144355017299 0.2754696385D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973743253 -38.3796072712516 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 19 -38.902144355017334 0.3698881938D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973742468 -38.3796072723740 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 20 -38.902144355017469 0.1072253462D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973742425 -38.3796072729868 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 21 -38.902144355017512 0.1647704418D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973742390 -38.3796072731356 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 22 -38.902144355017533 0.4076152085D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800973742384 -38.3796072731322 Current expansion coefficients: c1= 0.9795488 c2=-0.2012065 23 -38.902144355017541 0.1804373543D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 8.00000000000003 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2908457602 -307.2395376271 A1 A1 (1) 2 2 -0.8005914665 -21.7852016769 A1 A1 (1) 3 16 -0.5492630441 -14.9462075101 B2 B2 (3) 4 3 -0.4539353586 -12.3522092731 A1 A1 (1) 5 12 0.1857196703 5.0536892316 B1 B1 (2) 6 4 0.1961701452 5.3380611140 A1 A1 (1) 7 17 0.2598240697 7.0701724875 B2 B2 (3) 8 18 0.5867282523 15.9656876699 B2 B2 (3) 9 13 0.6833956606 18.5961416212 B1 B1 (2) 10 5 0.6951573905 18.9161945690 A1 A1 (1) 11 6 0.7804212575 21.2363423782 A1 A1 (1) 12 19 0.8580188736 23.3478808939 B2 B2 (3) 13 7 1.0085214502 27.4432642704 A1 A1 (1) 14 8 1.1994595798 32.6389550017 A1 A1 (1) 15 14 1.2155745697 33.0774661784 B1 B1 (2) 16 23 1.2164629046 33.1016390007 A2 A2 (4) 17 9 1.7394085268 47.3317130406 A1 A1 (1) 18 20 1.7580269266 47.8383454640 B2 B2 (3) 19 21 1.9201755091 52.2506327799 B2 B2 (3) 20 24 1.9988324474 54.3909969182 A2 A2 (4) 21 15 2.0091716446 54.6723407809 B1 B1 (2) 22 10 2.2943990658 62.4337736159 A1 A1 (1) 23 11 2.6237953043 71.3971010886 A1 A1 (1) 24 22 2.7231841715 74.1016097017 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.03 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2908458 1 14 2.6237953 1 2 -0.8005915 1 15 0.1857197 2 3 -0.4539354 1 16 0.6833957 2 4 0.1857197 2 17 1.2155746 2 5 -0.5492630 3 18 2.0091716 2 6 -0.4539354 1 19 0.2598241 3 7 0.1961701 1 20 0.5867283 3 8 0.6951574 1 21 0.8580189 3 9 0.7804213 1 22 1.7580269 3 10 1.0085215 1 23 1.9201755 3 11 1.1994596 1 24 2.7231842 3 12 1.7394085 1 25 1.2164629 4 13 2.2943991 1 26 1.9988324 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62126 [ 4 4 6 9]-0.62126 [ 4 4 7 7]-0.37790 [ 4 4 16 15]-0.30103 [ 4 4 15 16]-0.30103 [ 4 4 8 6] 0.29260 [ 4 4 6 8] 0.29260 [ 4 3 16 6]-0.25968 [ 3 4 6 16]-0.25968 [ 5 5 6 6]-0.16840 [ 5 3 19 6]-0.12676 [ 3 5 6 19]-0.12676 [ 5 4 19 15]-0.12093 [ 4 5 15 19]-0.12093 [ 3 3 8 6]-0.10788 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3421579207. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.10 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880097374239 0.107332963254 0.107332963254 -38.379607273122 ------------------------------------------------------------ Mk-MRCC Energy -38.9021443550176 ------------------------------------------------------------ Eigenvector -0.979548838654917 0.201206542363321 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003107510-0.0065899042 3 8 T2 AB 0.0000583143-0.0310612085 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105436888433 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31061208E-01. Largest element of DIIS residual : -0.31061208E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056305651-0.1482138612 2 6 T2 AB 0.0000600486-0.0401813788 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247425878495 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14821386E+00. Largest element of DIIS residual : -0.14821386E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105436888433 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247425878495 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985534262672 0.071215025661 0.074869621925 -38.627033151617 ------------------------------------------------------------ Mk-MRCC Energy -38.9998362935477 ------------------------------------------------------------ Eigenvector -0.980424092638206 0.196897431609837 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002337412-0.0038578196 2 12 T2 AB 0.0000139075 0.0082533676 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123244367132 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82533676E-02. Largest element of DIIS residual : 0.55156768E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021024360-0.0648445632 2 6 T2 AB 0.0000173105-0.0112022971 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306594396976 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64844563E-01. Largest element of DIIS residual : -0.42367654E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127039444639 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322560763140 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007136818878 0.060980680122 0.066767340659 -38.702168036262 ------------------------------------------------------------ Mk-MRCC Energy -39.0199491529935 ------------------------------------------------------------ Eigenvector -0.978632861953909 0.205615470001411 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567099-0.0011048620 2 12 T2 AB 0.0000043287 0.0051175617 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128958356767 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51175617E-02. Largest element of DIIS residual : 0.44595338E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009976130-0.0355160655 2 6 T2 AB 0.0000071951-0.0075151194 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338972516330 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35516065E-01. Largest element of DIIS residual : -0.24102925E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130277406171 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351640720526 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010374780409 0.057599774730 0.063130378235 -38.731247993648 ------------------------------------------------------------ Mk-MRCC Energy -39.0228450554606 ------------------------------------------------------------ Eigenvector -0.977357105859130 0.211596520828358 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262585-0.0007330826 3 7 T2 AB 0.0000018111 0.0026102765 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130384282054 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26102765E-02. Largest element of DIIS residual : 0.17658917E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003877721-0.0141412513 2 6 T2 AB 0.0000034847-0.0032403370 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355732500436 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14141251E-01. Largest element of DIIS residual : -0.27908238E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130828958499 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364763335685 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010926332738 0.056283342167 0.061237235591 -38.744370608807 ------------------------------------------------------------ Mk-MRCC Energy -39.0232837164175 ------------------------------------------------------------ Eigenvector -0.976735243194163 0.214448746096682 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145597-0.0003961670 3 7 T2 AB 0.0000009359 0.0014631406 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130845504535 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14631406E-02. Largest element of DIIS residual : 0.79099398E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00783 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00492 [ 5 23 ] 0.00449 [ 2 7 ] 0.00445 [ 5 20 ] 0.00292 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00207 [ 3 9 ] 0.00189 [ 3 11 ]-0.00167 [ 2 10 ]-0.00150 [ 3 10 ] 0.00094 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179965656. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04557 [ 2 3 15 15] 0.04557 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03736 [ 5 5 21 21]-0.03324 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02982 [ 5 5 19 21]-0.02982 [ 5 5 20 20]-0.02901 [ 2 2 9 9]-0.02817 [ 2 2 7 7]-0.02796 [ 3 3 17 15] 0.02769 [ 3 3 15 17] 0.02769 [ 2 2 17 17]-0.02627 [ 3 3 19 19]-0.02609 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2357904584. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000582992-0.0018422448 2 6 T2 AB 0.0000011243-0.0012172475 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365237092837 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18422448E-02. Largest element of DIIS residual : -0.92268040E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32564 [ 4 17 ] 0.16490 [ 4 16 ]-0.11844 [ 4 18 ] 0.05061 [ 5 20 ]-0.02774 [ 5 23 ] 0.02475 [ 2 7 ]-0.02013 [ 5 19 ] 0.01681 [ 5 21 ] 0.01321 [ 2 11 ] 0.01291 [ 2 9 ]-0.00963 [ 1 6 ] 0.00943 [ 2 10 ] 0.00681 [ 2 13 ]-0.00474 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3905655723. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05731 [ 5 5 6 6]-0.04359 [ 5 5 19 19]-0.03805 [ 4 2 17 6]-0.03474 [ 2 4 6 17]-0.03474 [ 5 5 21 21]-0.03328 [ 5 5 20 20]-0.03113 [ 5 5 21 19]-0.03020 [ 5 5 19 21]-0.03020 [ 5 5 9 9]-0.02932 [ 2 2 7 7]-0.02672 [ 4 4 12 6]-0.02620 [ 4 4 6 12]-0.02620 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2426906425. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130971074872 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366045620867 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011068449110 0.056108074582 0.059897603053 -38.745652893989 ------------------------------------------------------------ Mk-MRCC Energy -39.0231781200993 ------------------------------------------------------------ Eigenvector -0.977492564095620 0.210969872583196 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083614-0.0002600429 3 7 T2 AB 0.0000004585 0.0006208478 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130975037268 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62084780E-03. Largest element of DIIS residual : 0.29962066E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045099-0.0000985357 5 19 T2 AB 0.0000003722-0.0006113695 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365960231749 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61136948E-03. Largest element of DIIS residual : -0.47213418E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131018379009 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365950765910 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011115753247 0.056133624956 0.059033239953 -38.745558039032 ------------------------------------------------------------ Mk-MRCC Energy -39.0230572286651 ------------------------------------------------------------ Eigenvector -0.978112486722007 0.208076820714111 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019324-0.0000594401 2 7 T2 AB 0.0000001299 0.0001740576 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131022440269 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17405756E-03. Largest element of DIIS residual : 0.60577973E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000040081-0.0001302430 2 6 T2 AB 0.0000001581-0.0002951776 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.366029272619 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29517757E-03. Largest element of DIIS residual : -0.14311993E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131040150905 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366153646436 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137525144 0.056117406397 0.058823209067 -38.745760919558 ------------------------------------------------------------ Mk-MRCC Energy -39.0230424159211 ------------------------------------------------------------ Eigenvector -0.978229884025496 0.207524200997050 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006847 0.0000163667 3 9 T2 AB 0.0000000313 0.0000237443 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131036945192 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23744315E-04. Largest element of DIIS residual : 0.17311104E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006404 0.0000146925 2 6 T2 AB 0.0000000490-0.0000887832 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366151082865 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88783156E-04. Largest element of DIIS residual : -0.35556464E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131040622485 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366153941735 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011137996723 0.056116888233 0.058790941480 -38.745761214857 ------------------------------------------------------------ Mk-MRCC Energy -39.0230365131526 ------------------------------------------------------------ Eigenvector -0.978252047539955 0.207419698881002 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004539 0.0000144152 3 7 T2 AB 0.0000000104 0.0000167347 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038837611 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16734691E-04. Largest element of DIIS residual : 0.15560526E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003572 0.0000102383 2 6 T2 AB 0.0000000115-0.0000175007 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366146624113 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17500684E-04. Largest element of DIIS residual : 0.56082123E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131039460738 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366138335997 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136834977 0.056118836737 0.058785309460 -38.745745609119 ------------------------------------------------------------ Mk-MRCC Energy -39.0230340603029 ------------------------------------------------------------ Eigenvector -0.978258075190036 0.207391268681896 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002561 0.0000080637 3 7 T2 AB 0.0000000047 0.0000075698 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038993533 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80636783E-05. Largest element of DIIS residual : 0.53538867E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00766 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00494 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00286 [ 2 14 ]-0.00258 [ 5 19 ] 0.00207 [ 3 11 ]-0.00171 [ 3 9 ] 0.00159 [ 2 10 ]-0.00149 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176478831. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04826 [ 2 3 15 15] 0.04826 [ 3 3 8 8]-0.04092 [ 5 5 19 19]-0.03725 [ 5 5 21 21]-0.03318 [ 5 5 9 9]-0.03251 [ 5 5 21 19]-0.02974 [ 5 5 19 21]-0.02974 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02821 [ 3 3 17 15] 0.02800 [ 3 3 15 17] 0.02800 [ 2 2 7 7]-0.02799 [ 3 3 19 19]-0.02601 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367965874. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001199 0.0000025911 5 19 T2 AB 0.0000000027-0.0000023818 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366138504430 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25911342E-05. Largest element of DIIS residual : -0.30221014E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32625 [ 4 17 ] 0.16493 [ 4 16 ]-0.11840 [ 4 18 ] 0.05062 [ 5 20 ]-0.02768 [ 5 23 ] 0.02474 [ 2 7 ]-0.02005 [ 5 19 ] 0.01655 [ 5 21 ] 0.01308 [ 2 11 ] 0.01288 [ 2 9 ]-0.00961 [ 1 6 ] 0.00943 [ 2 10 ] 0.00679 [ 2 13 ]-0.00473 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3910510185. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04386 [ 5 5 19 19]-0.03791 [ 4 2 17 6]-0.03491 [ 2 4 6 17]-0.03491 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03114 [ 5 5 21 19]-0.03007 [ 5 5 19 21]-0.03007 [ 5 5 9 9]-0.02941 [ 2 2 7 7]-0.02666 [ 4 4 12 6]-0.02612 [ 4 4 6 12]-0.02612 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424403022. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038951405 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366137799141 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136325644 0.056118921619 0.058781497873 -38.745745072263 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328274200 ------------------------------------------------------------ Eigenvector -0.978260697679498 0.207378898096266 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000994 0.0000029510 3 7 T2 AB 0.0000000019 0.0000040296 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038899631 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40296431E-05. Largest element of DIIS residual : 0.24086010E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021240 2 6 T2 AB 0.0000000010 0.0000008536 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366138635906 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21239629E-05. Largest element of DIIS residual : -0.87429184E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038852625 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366139893246 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136226863 0.056118730476 0.058780061127 -38.745747166368 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325011829 ------------------------------------------------------------ Eigenvector -0.978261358765294 0.207375779556535 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000239 0.0000007446 3 7 T2 AB 0.0000000006 0.0000010379 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038891592 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10379236E-05. Largest element of DIIS residual : -0.39476457E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000122-0.0000003592 2 6 T2 AB 0.0000000002-0.0000002089 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140063939 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.35916134E-06. Largest element of DIIS residual : -0.21766989E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038881242 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140312426 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136255481 0.056118691826 0.058779879812 -38.745747585548 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325028250 ------------------------------------------------------------ Eigenvector -0.978261425186408 0.207375466225536 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000514 5 19 T2 AB 0.0000000003 0.0000004744 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038862782 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47442347E-06. Largest element of DIIS residual : 0.28477172E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012 0.0000000241 2 7 T2 AB 0.0000000000 0.0000000504 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140323516 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.50371353E-07. Largest element of DIIS residual : 0.39451127E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038860836 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140346832 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136235075 0.056118689525 0.058779971220 -38.745747619954 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325019446 ------------------------------------------------------------ Eigenvector -0.978261354410898 0.207375800097684 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000015-0.0000000451 2 7 T2 AB 0.0000000001 0.0000001879 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038846955 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18791416E-06. Largest element of DIIS residual : 0.12379081E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000148 2 7 T2 AB 0.0000000000 0.0000000215 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140345685 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21501991E-07. Largest element of DIIS residual : 0.16601865E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038837315 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140346873 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136211553 0.056118690170 0.058780094509 -38.745747619995 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325034491 ------------------------------------------------------------ Eigenvector -0.978261266392709 0.207376215308634 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000731 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038830159 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73086811E-07. Largest element of DIIS residual : -0.60154424E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00766 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00494 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00286 [ 2 14 ]-0.00258 [ 5 19 ] 0.00207 [ 3 11 ]-0.00171 [ 3 9 ] 0.00159 [ 2 10 ]-0.00149 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176487875. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04826 [ 2 3 15 15] 0.04826 [ 3 3 8 8]-0.04092 [ 5 5 19 19]-0.03725 [ 5 5 21 21]-0.03318 [ 5 5 9 9]-0.03251 [ 5 5 21 19]-0.02974 [ 5 5 19 21]-0.02974 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02821 [ 3 3 17 15] 0.02800 [ 3 3 15 17] 0.02800 [ 2 2 7 7]-0.02799 [ 3 3 19 19]-0.02601 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367955772. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000069 2 6 T2 AB 0.0000000000 0.0000000077 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140344249 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76956887E-08. Largest element of DIIS residual : 0.61604769E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32626 [ 4 17 ] 0.16493 [ 4 16 ]-0.11840 [ 4 18 ] 0.05062 [ 5 20 ]-0.02768 [ 5 23 ] 0.02474 [ 2 7 ]-0.02005 [ 5 19 ] 0.01656 [ 5 21 ] 0.01308 [ 2 11 ] 0.01288 [ 2 9 ]-0.00961 [ 1 6 ] 0.00943 [ 2 10 ] 0.00679 [ 2 13 ]-0.00473 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3910570016. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04385 [ 5 5 19 19]-0.03791 [ 4 2 17 6]-0.03492 [ 2 4 6 17]-0.03492 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03114 [ 5 5 21 19]-0.03007 [ 5 5 19 21]-0.03007 [ 5 5 9 9]-0.02941 [ 2 2 7 7]-0.02666 [ 4 4 12 6]-0.02612 [ 4 4 6 12]-0.02612 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424403931. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038823530 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140343240 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136197768 0.056118690659 0.058780170249 -38.745747616362 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325048795 ------------------------------------------------------------ Eigenvector -0.978261212952143 0.207376467405059 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000055 2 9 T2 AB 0.0000000000-0.0000000344 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038821229 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34360697E-07. Largest element of DIIS residual : -0.17051685E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140341340 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.39241297E-08. Largest element of DIIS residual : 0.24729749E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038816739 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140339470 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190978 0.056118691092 0.058780213899 -38.745747612592 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325067719 ------------------------------------------------------------ Eigenvector -0.978261182569877 0.207376610727888 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000071 3 7 T2 AB 0.0000000000-0.0000000130 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038817088 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13023487E-07. Largest element of DIIS residual : -0.10605808E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140338642 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15140570E-08. Largest element of DIIS residual : 0.13190274E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038816233 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140338268 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190472 0.056118691251 0.058780225624 -38.745747611390 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325085449 ------------------------------------------------------------ Eigenvector -0.978261174629666 0.207376648184376 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000055 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038816235 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.54777340E-08. Largest element of DIIS residual : 0.37005667E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140337576 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13293883E-08. Largest element of DIIS residual : 0.12684697E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038815942 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140337389 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190181 0.056118691366 0.058780230638 -38.745747610511 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325092262 ------------------------------------------------------------ Eigenvector -0.978261171278164 0.207376663994470 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000035 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038815969 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35321439E-08. Largest element of DIIS residual : 0.23358503E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366140336983 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.79639279E-09. Largest element of DIIS residual : 0.37399692E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038815970 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140336546 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190209 0.056118691462 0.058780231942 -38.745747609668 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325094909 ------------------------------------------------------------ Eigenvector -0.978261170512430 0.207376667606680 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038815867 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10639914E-08. Largest element of DIIS residual : 0.56769928E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00766 [ 2 12 ]-0.00665 [ 2 9 ] 0.00606 [ 5 21 ] 0.00494 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00286 [ 2 14 ]-0.00258 [ 5 19 ] 0.00207 [ 3 11 ]-0.00171 [ 3 9 ] 0.00159 [ 2 10 ]-0.00149 [ 3 10 ] 0.00100 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176488007. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04826 [ 2 3 15 15] 0.04826 [ 3 3 8 8]-0.04092 [ 5 5 19 19]-0.03725 [ 5 5 21 21]-0.03318 [ 5 5 9 9]-0.03251 [ 5 5 21 19]-0.02974 [ 5 5 19 21]-0.02974 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02821 [ 3 3 17 15] 0.02800 [ 3 3 15 17] 0.02800 [ 2 2 7 7]-0.02799 [ 3 3 19 19]-0.02601 [ 2 2 17 17]-0.02591 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2367955057. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366140336424 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25513203E-09. Largest element of DIIS residual : 0.11741355E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32626 [ 4 17 ] 0.16493 [ 4 16 ]-0.11840 [ 4 18 ] 0.05062 [ 5 20 ]-0.02768 [ 5 23 ] 0.02474 [ 2 7 ]-0.02005 [ 5 19 ] 0.01656 [ 5 21 ] 0.01308 [ 2 11 ] 0.01288 [ 2 9 ]-0.00961 [ 1 6 ] 0.00943 [ 2 10 ] 0.00679 [ 2 13 ]-0.00473 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3910569882. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05736 [ 5 5 6 6]-0.04385 [ 5 5 19 19]-0.03791 [ 4 2 17 6]-0.03492 [ 2 4 6 17]-0.03492 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03114 [ 5 5 21 19]-0.03007 [ 5 5 19 21]-0.03007 [ 5 5 9 9]-0.02941 [ 2 2 7 7]-0.02666 [ 4 4 12 6]-0.02612 [ 4 4 6 12]-0.02612 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424403889. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038815840 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140336342 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190079 0.056118691482 0.058780232525 -38.745747609464 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325094750 ------------------------------------------------------------ Eigenvector -0.978261170124094 0.207376669438582 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038815794 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37723544E-09. Largest element of DIIS residual : -0.23874443E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366140336292 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.95854047E-10. Largest element of DIIS residual : -0.46138742E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038815768 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140336224 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136190007 0.056118691492 0.058780232770 -38.745747609346 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325094508 ------------------------------------------------------------ Eigenvector -0.978261169962474 0.207376670200991 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038815751 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12575033E-09. Largest element of DIIS residual : -0.80803223E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366140336227 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30726730E-10. Largest element of DIIS residual : -0.10692427E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131038815738 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366140336231 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136189977 0.056118691490 0.058780232884 -38.745747609353 ------------------------------------------------------------ Mk-MRCC Energy -39.0230325094443 ------------------------------------------------------------ Eigenvector -0.978261169879284 0.207376670593426 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131038815732 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.65736805E-10. Largest element of DIIS residual : -0.54097032E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 -0.0000000000000284 -38.902144355018 2 -0.0976919385302040 -38.999836293548 3 -0.1178047979759356 -39.019949152993 4 -0.1207007004430949 -39.022845055461 5 -0.1211393613999476 -39.023283716417 6 -0.1210337650817763 -39.023178120099 7 -0.1209128736475833 -39.023057228665 8 -0.1208980609035137 -39.023042415921 9 -0.1208921581350495 -39.023036513153 10 -0.1208897052853999 -39.023034060303 11 -0.1208884724024983 -39.023032827420 12 -0.1208881461653277 -39.023032501183 13 -0.1208881478074559 -39.023032502825 14 -0.1208881469270437 -39.023032501945 15 -0.1208881484315683 -39.023032503449 16 -0.1208881498619832 -39.023032504880 17 -0.1208881517543432 -39.023032506772 18 -0.1208881535273250 -39.023032508545 19 -0.1208881542086360 -39.023032509226 20 -0.1208881544733842 -39.023032509491 21 -0.1208881544574325 -39.023032509475 22 -0.1208881544332243 -39.023032509451 23 -0.1208881544267371 -39.023032509444 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90214435501754 Mk-MRCCSD Correlation Energy : -0.12088815442674 Total Mk-MRCCSD Energy : -39.02303250944428 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1700 seconds. 10.74 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130644519943 a.u. The total correlation energy is -0.131042669471 a.u. Pseudoenergy for determinant 1: -39.01114004370922 Determinant 2 The total correlation energy is -0.130633080717 a.u. The total correlation energy is -0.364857120763 a.u. Pseudoenergy for determinant 2: -38.74446439388485 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148978090749 a.u. Pseudoenergy for determinant 1: -39.02907546498764 Convergence information after 1 iterations: Largest element of residual vector : -0.19503922E+00. Largest element of DIIS residual : -0.19503922E+00. The total correlation energy is -0.680009013838 a.u. Pseudoenergy for determinant 2: -39.05961628696051 Convergence information after 1 iterations: Largest element of residual vector : -0.32595406E+01. Largest element of DIIS residual : -0.32595406E+01. The total correlation energy is -0.142317722412 a.u. Pseudoenergy for determinant 1: -39.02241509665093 Convergence information after 2 iterations: Largest element of residual vector : -0.19539096E-01. Largest element of DIIS residual : -0.18569247E-01. The total correlation energy is -0.602600357211 a.u. Pseudoenergy for determinant 2: -38.98220763033333 Convergence information after 2 iterations: Largest element of residual vector : -0.25481574E+00. Largest element of DIIS residual : 0.13660584E+00. The total correlation energy is -0.141310100286 a.u. Pseudoenergy for determinant 1: -39.02140747452449 Convergence information after 3 iterations: Largest element of residual vector : -0.99075140E-02. Largest element of DIIS residual : -0.61619054E-02. The total correlation energy is -0.650990602009 a.u. Pseudoenergy for determinant 2: -39.03059787513119 Convergence information after 3 iterations: Largest element of residual vector : -0.55534479E+00. Largest element of DIIS residual : -0.38968686E-01. The total correlation energy is -0.140537374158 a.u. Pseudoenergy for determinant 1: -39.02063474839609 Convergence information after 4 iterations: Largest element of residual vector : -0.64612890E-02. Largest element of DIIS residual : -0.41111332E-02. The total correlation energy is -0.637935247567 a.u. Pseudoenergy for determinant 2: -39.01754252068879 Convergence information after 4 iterations: Largest element of residual vector : 0.64054007E-01. Largest element of DIIS residual : 0.89210429E-02. The total correlation energy is -0.140044226860 a.u. Pseudoenergy for determinant 1: -39.02014160109874 Convergence information after 5 iterations: Largest element of residual vector : -0.26637036E-02. Largest element of DIIS residual : -0.19105922E-02. The total correlation energy is -0.641651687376 a.u. Pseudoenergy for determinant 2: -39.02125896049800 Convergence information after 5 iterations: Largest element of residual vector : -0.18955812E-01. Largest element of DIIS residual : 0.37308978E-02. The total correlation energy is -0.139827913596 a.u. Pseudoenergy for determinant 1: -39.01992528783470 Convergence information after 6 iterations: Largest element of residual vector : -0.58846797E-03. Largest element of DIIS residual : -0.32914379E-03. The total correlation energy is -0.641542752431 a.u. Pseudoenergy for determinant 2: -39.02115002555271 Convergence information after 6 iterations: Largest element of residual vector : -0.11302320E-01. Largest element of DIIS residual : 0.79236524E-03. The total correlation energy is -0.139818095983 a.u. Pseudoenergy for determinant 1: -39.01991547022163 Convergence information after 7 iterations: Largest element of residual vector : -0.25517730E-03. Largest element of DIIS residual : 0.14667951E-03. The total correlation energy is -0.641584570656 a.u. Pseudoenergy for determinant 2: -39.02119184377828 Convergence information after 7 iterations: Largest element of residual vector : -0.45481478E-02. Largest element of DIIS residual : 0.14869307E-03. The total correlation energy is -0.139821407403 a.u. Pseudoenergy for determinant 1: -39.01991878164120 Convergence information after 8 iterations: Largest element of residual vector : 0.10020115E-03. Largest element of DIIS residual : 0.68749365E-04. The total correlation energy is -0.641580923808 a.u. Pseudoenergy for determinant 2: -39.02118819692967 Convergence information after 8 iterations: Largest element of residual vector : -0.70697540E-03. Largest element of DIIS residual : 0.29543098E-04. The total correlation energy is -0.139822147273 a.u. Pseudoenergy for determinant 1: -39.01991952151154 Convergence information after 9 iterations: Largest element of residual vector : 0.46106419E-04. Largest element of DIIS residual : 0.19168971E-04. The total correlation energy is -0.641575985367 a.u. Pseudoenergy for determinant 2: -39.02118325848879 Convergence information after 9 iterations: Largest element of residual vector : 0.16490897E-03. Largest element of DIIS residual : 0.11447572E-04. The total correlation energy is -0.139820513088 a.u. Pseudoenergy for determinant 1: -39.01991788732619 Convergence information after 10 iterations: Largest element of residual vector : 0.11701239E-04. Largest element of DIIS residual : 0.46346131E-05. The total correlation energy is -0.641577211911 a.u. Pseudoenergy for determinant 2: -39.02118448503343 Convergence information after 10 iterations: Largest element of residual vector : -0.45373727E-04. Largest element of DIIS residual : 0.36899207E-05. The total correlation energy is -0.139819798046 a.u. Pseudoenergy for determinant 1: -39.01991717228458 Convergence information after 11 iterations: Largest element of residual vector : 0.27586436E-05. Largest element of DIIS residual : 0.18962869E-05. The total correlation energy is -0.641577012087 a.u. Pseudoenergy for determinant 2: -39.02118428520902 Convergence information after 11 iterations: Largest element of residual vector : 0.42242377E-05. Largest element of DIIS residual : -0.81959109E-06. The total correlation energy is -0.139819699304 a.u. Pseudoenergy for determinant 1: -39.01991707354301 Convergence information after 12 iterations: Largest element of residual vector : 0.17027772E-05. Largest element of DIIS residual : 0.17075641E-05. The total correlation energy is -0.641576801568 a.u. Pseudoenergy for determinant 2: -39.02118407468989 Convergence information after 12 iterations: Largest element of residual vector : 0.28828587E-05. Largest element of DIIS residual : -0.31947780E-06. The total correlation energy is -0.139819777104 a.u. Pseudoenergy for determinant 1: -39.01991715134277 Convergence information after 13 iterations: Largest element of residual vector : 0.12184292E-05. Largest element of DIIS residual : 0.88397201E-06. The total correlation energy is -0.641576825212 a.u. Pseudoenergy for determinant 2: -39.02118409833376 Convergence information after 13 iterations: Largest element of residual vector : -0.24274790E-06. Largest element of DIIS residual : -0.14499188E-06. The total correlation energy is -0.139819844419 a.u. Pseudoenergy for determinant 1: -39.01991721865787 Convergence information after 14 iterations: Largest element of residual vector : 0.60090126E-06. Largest element of DIIS residual : 0.30708618E-06. The total correlation energy is -0.641576849892 a.u. Pseudoenergy for determinant 2: -39.02118412301441 Convergence information after 14 iterations: Largest element of residual vector : -0.19755006E-06. Largest element of DIIS residual : -0.44947585E-07. The total correlation energy is -0.139819880178 a.u. Pseudoenergy for determinant 1: -39.01991725441698 Convergence information after 15 iterations: Largest element of residual vector : 0.21778218E-06. Largest element of DIIS residual : 0.14689575E-06. The total correlation energy is -0.641576909082 a.u. Pseudoenergy for determinant 2: -39.02118418220427 Convergence information after 15 iterations: Largest element of residual vector : -0.29100562E-06. Largest element of DIIS residual : -0.39383962E-07. The total correlation energy is -0.139819879358 a.u. Pseudoenergy for determinant 1: -39.01991725359607 Convergence information after 16 iterations: Largest element of residual vector : -0.80033051E-07. Largest element of DIIS residual : -0.72928472E-07. The total correlation energy is -0.641576906352 a.u. Pseudoenergy for determinant 2: -39.02118417947457 Convergence information after 16 iterations: Largest element of residual vector : 0.17897407E-06. Largest element of DIIS residual : -0.14088036E-07. The total correlation energy is -0.139819878228 a.u. Pseudoenergy for determinant 1: -39.01991725246631 Convergence information after 17 iterations: Largest element of residual vector : -0.43552080E-07. Largest element of DIIS residual : -0.24055438E-07. The total correlation energy is -0.641576903368 a.u. Pseudoenergy for determinant 2: -39.02118417648969 Convergence information after 17 iterations: Largest element of residual vector : 0.10533576E-06. Largest element of DIIS residual : -0.12882361E-07. The total correlation energy is -0.139819879879 a.u. Pseudoenergy for determinant 1: -39.01991725411738 Convergence information after 18 iterations: Largest element of residual vector : -0.20533238E-07. Largest element of DIIS residual : -0.11047212E-07. The total correlation energy is -0.641576903520 a.u. Pseudoenergy for determinant 2: -39.02118417664249 Convergence information after 18 iterations: Largest element of residual vector : 0.53232234E-07. Largest element of DIIS residual : -0.13113158E-08. The total correlation energy is -0.139819881156 a.u. Pseudoenergy for determinant 1: -39.01991725539410 Convergence information after 19 iterations: Largest element of residual vector : -0.67917796E-08. Largest element of DIIS residual : -0.30897696E-08. The total correlation energy is -0.641576905087 a.u. Pseudoenergy for determinant 2: -39.02118417820916 Convergence information after 19 iterations: Largest element of residual vector : 0.32094700E-08. Largest element of DIIS residual : -0.48153931E-09. The total correlation energy is -0.139819881533 a.u. Pseudoenergy for determinant 1: -39.01991725577177 Convergence information after 20 iterations: Largest element of residual vector : -0.32862273E-08. Largest element of DIIS residual : -0.23992899E-08. The total correlation energy is -0.641576905447 a.u. Pseudoenergy for determinant 2: -39.02118417856938 Convergence information after 20 iterations: Largest element of residual vector : -0.18980639E-08. Largest element of DIIS residual : 0.13227023E-09. The total correlation energy is -0.139819881525 a.u. Pseudoenergy for determinant 1: -39.01991725576323 Convergence information after 21 iterations: Largest element of residual vector : -0.17357935E-08. Largest element of DIIS residual : -0.14442873E-08. The total correlation energy is -0.641576905520 a.u. Pseudoenergy for determinant 2: -39.02118417864235 Convergence information after 21 iterations: Largest element of residual vector : -0.34397640E-09. Largest element of DIIS residual : 0.28164848E-10. The total correlation energy is -0.139819881449 a.u. Pseudoenergy for determinant 1: -39.01991725568764 Convergence information after 22 iterations: Largest element of residual vector : -0.95099523E-09. Largest element of DIIS residual : -0.40351045E-09. The total correlation energy is -0.641576905480 a.u. Pseudoenergy for determinant 2: -39.02118417860233 Convergence information after 22 iterations: Largest element of residual vector : 0.57172045E-09. Largest element of DIIS residual : -0.32585998E-10. The total correlation energy is -0.139819881387 a.u. Pseudoenergy for determinant 1: -39.01991725562529 Convergence information after 23 iterations: Largest element of residual vector : -0.33969381E-09. Largest element of DIIS residual : -0.33779737E-09. The total correlation energy is -0.641576905402 a.u. Pseudoenergy for determinant 2: -39.02118417852378 Convergence information after 23 iterations: Largest element of residual vector : 0.94533714E-09. Largest element of DIIS residual : -0.23956449E-10. The total correlation energy is -0.139819881381 a.u. Pseudoenergy for determinant 1: -39.01991725561952 Convergence information after 24 iterations: Largest element of residual vector : -0.16313426E-09. Largest element of DIIS residual : 0.13626034E-09. The total correlation energy is -0.641576905377 a.u. Pseudoenergy for determinant 2: -39.02118417849884 Convergence information after 24 iterations: Largest element of residual vector : 0.15210286E-08. Largest element of DIIS residual : -0.18937230E-10. The total correlation energy is -0.139819881382 a.u. Pseudoenergy for determinant 1: -39.01991725562021 Convergence information after 25 iterations: Largest element of residual vector : -0.78366424E-10. Largest element of DIIS residual : 0.45238539E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.641576905389 a.u. Pseudoenergy for determinant 2: -39.02118417851090 Convergence information after 25 iterations: Largest element of residual vector : 0.72865181E-09. Largest element of DIIS residual : -0.18907844E-10. The total correlation energy is -0.139819881379 a.u. Pseudoenergy for determinant 1: -39.01991725561804 Convergence information after 26 iterations: Largest element of residual vector : 0.49645826E-10. Largest element of DIIS residual : 0.32964932E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.641576905391 a.u. Pseudoenergy for determinant 2: -39.02118417851315 Convergence information after 26 iterations: Largest element of residual vector : 0.52254112E-09. Largest element of DIIS residual : -0.10839759E-10. The total correlation energy is -0.139819881377 a.u. Pseudoenergy for determinant 1: -39.01991725561587 Convergence information after 27 iterations: Largest element of residual vector : 0.15959498E-10. Largest element of DIIS residual : 0.63205270E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.641576905400 a.u. Pseudoenergy for determinant 2: -39.02118417852213 Convergence information after 27 iterations: Largest element of residual vector : 0.35555558E-10. Largest element of DIIS residual : -0.62882869E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.530645106426 a.u. @CHECKOUT-I, Total execution time : 0.2200 seconds. 6.88 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5543308932 H #2 y 0.6999331759 H #2 z 0.5543308932 C #1 0.0000000000 0.0000000000 -0.5543308932 H #2 1 0.0000000000 0.3499665880 0.2771654466 H #2 2 0.0000000000 -0.3499665880 0.2771654466 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7525074892 H #2 y -6.0473526967 H #2 z -4.7525074892 C #1 0.0000000000 0.0000000000 4.7525074892 H #2 1 0.0000000000 -3.0236763484 -2.3762537446 H #2 2 0.0000000000 3.0236763484 -2.3762537446 Reorthonormalization gradient ----------------------------- C #1 z -0.2894341474 H #2 y 0.3213041846 H #2 z 0.2894341474 C #1 0.0000000000 0.0000000000 -0.2894341474 H #2 1 0.0000000000 0.1606520923 0.1447170737 H #2 2 0.0000000000 -0.1606520923 0.1447170737 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47265919 1.20138004 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2137060504 H #2 y 2.7760610801 H #2 z 2.2137060504 C #1 0.0000000000 0.0000000000 -2.2137060504 H #2 1 0.0000000000 1.3880305400 1.1068530252 H #2 2 0.0000000000 -1.3880305400 1.1068530252 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0130918718 H #2 y -0.0145167655 H #2 z -0.0130918718 C #1 0.0000000000 0.0000000000 0.0130918718 H #2 1 0.0000000000 -0.0072583828 -0.0065459359 H #2 2 0.0000000000 0.0072583828 -0.0065459359 Molecular gradient norm 0.235E-01 Total dipole moment ------------------- au Debye z -0.67323550 -1.71119426 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.27 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5168330786 H #2 y 0.6632661082 H #2 z 0.5168330786 C #1 0.0000000000 0.0000000000 -0.5168330786 H #2 1 0.0000000000 0.3316330541 0.2584165393 H #2 2 0.0000000000 -0.3316330541 0.2584165393 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5409860344 H #2 y -5.8748863794 H #2 z -4.5409860344 C #1 0.0000000000 0.0000000000 4.5409860344 H #2 1 0.0000000000 -2.9374431897 -2.2704930172 H #2 2 0.0000000000 2.9374431897 -2.2704930172 Reorthonormalization gradient ----------------------------- C #1 z -0.0408661365 H #2 y 0.0430847163 H #2 z 0.0408661365 C #1 0.0000000000 0.0000000000 -0.0408661365 H #2 1 0.0000000000 0.0215423581 0.0204330683 H #2 2 0.0000000000 -0.0215423581 0.0204330683 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42530520 1.08101817 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0736404957 H #2 y 2.6677748420 H #2 z 2.0736404957 C #1 0.0000000000 0.0000000000 -2.0736404957 H #2 1 0.0000000000 1.3338874210 1.0368202479 H #2 2 0.0000000000 -1.3338874210 1.0368202479 Kinetic energy integral gradient -------------------------------- C #1 z -0.5958789313 H #2 y 0.5764057112 H #2 z 0.5958789313 C #1 0.0000000000 0.0000000000 -0.5958789313 H #2 1 0.0000000000 0.2882028556 0.2979394656 H #2 2 0.0000000000 -0.2882028556 0.2979394656 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6886660906 H #2 y -5.8092359815 H #2 z -5.6886660906 C #1 0.0000000000 0.0000000000 5.6886660906 H #2 1 0.0000000000 -2.9046179908 -2.8443330453 H #2 2 0.0000000000 2.9046179908 -2.8443330453 Reorthonormalization gradient ----------------------------- C #1 z -0.0408661365 H #2 y 0.0430847163 H #2 z 0.0408661365 C #1 0.0000000000 0.0000000000 -0.0408661365 H #2 1 0.0000000000 0.0215423581 0.0204330683 H #2 2 0.0000000000 -0.0215423581 0.0204330683 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.61921330 4.11563039 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9770410711 H #2 y 2.7246746341 H #2 z 2.9770410711 C #1 0.0000000000 0.0000000000 -2.9770410711 H #2 1 0.0000000000 1.3623373170 1.4885205355 H #2 2 0.0000000000 -1.3623373170 1.4885205355 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z -0.0002997795 H #2 y -0.0000749990 H #2 z 0.0002997795 C #1 0.0000000000 0.0000000000 -0.0002997795 H #2 1 0.0000000000 -0.0000374995 0.0001498898 H #2 2 0.0000000000 0.0000374995 0.0001498898 Molecular gradient norm 0.431E-03 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663831220 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.15 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 4. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 -2.025139809002189E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12709 -0.0000661 [R ] 2.12709 -0.0000661 [A ] 1.76774 0.0002971 3 -1 0 **** Hessian from cycle 3 read. BFGS update using last two gradients and previous step. Optimization cycle 4. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.336947 0.061270 A 0.061270 0.178162 The eigenvectors of the Hessian matrix: 1 2 R 0.322749 0.946485 A -0.946485 0.322749 The eigenvalues of the Hessian matrix: 0.15727 0.35784 Gradients along Hessian eigenvectors: -0.00031 0.00001 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00193. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0000660604 0.0002317024 1.1256076838 1.1258393862 A 0.0002971020 -0.1077473491 101.2838008023 101.1760534532 -------------------------------------------------------------------------- Minimum force: 0.000066060 / RMS force: 0.000215213 Updating structure... Rotational constants (in cm-1): 7.0042832684 11.0539655067 19.1188100920 Rotational constants (in MHz): 209983.1591728260 331389.5954156718 573167.5874514272 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19425720 H 1 0.00000000 -1.64373050 -1.15649361 H 1 0.00000000 1.64373050 -1.15649361 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12584 0.00000 H [ 3] 1.12584 1.73965 0.00000 Rotational constants (in cm-1): 7.0042832684 19.1188100920 11.0539655067 Rotational constants (in MHz): 209983.1591728258 573167.5874514269 331389.5954156716 There are 24 basis functions. 0.16 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.194257201967257 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.643730501568703 -1.156493608837117 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 : 5.9445334691 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758386243456 -34.7028287856364 Current expansion coefficients: c1= 0.9763432 c2=-0.2162268 1 -35.095077313938958 0.1117380184D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8978760143123 -37.3808780206939 Current expansion coefficients: c1= 0.0122975 c2=-0.9999244 2 -37.380951086982144 0.1068803267D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4293099582344 -38.3392230146338 Current expansion coefficients: c1= 0.9208731 c2=-0.3898624 3 -38.448982758922654 0.2736878203D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563839634494 -38.6082533612282 Current expansion coefficients: c1= 0.9754278 c2=-0.2203193 4 -38.869723376581057 0.2260432999D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787244832120 -38.4893511542094 Current expansion coefficients: c1= 0.9747460 c2=-0.2233163 5 -38.900293940821278 0.2817111807D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793718161195 -38.4075352026704 Current expansion coefficients: c1= 0.9784329 c2=-0.2065651 6 -38.901383079990651 0.6215331963D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798682007338 -38.3768128621582 Current expansion coefficients: c1= 0.9798702 c2=-0.1996359 7 -38.901653706002563 0.3923274691D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800043965407 -38.3623281940924 Current expansion coefficients: c1= 0.9801800 c2=-0.1981092 8 -38.902052412582293 0.1940102154D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800507511082 -38.3808899451297 Current expansion coefficients: c1= 0.9794956 c2=-0.2014658 9 -38.902100884406380 0.3661799942D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800461970176 -38.3755313321716 Current expansion coefficients: c1= 0.9796698 c2=-0.2006167 10 -38.902128972547622 0.3859763209D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800791569503 -38.3805017797513 Current expansion coefficients: c1= 0.9795085 c2=-0.2014027 11 -38.902132660440095 0.3709598859D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800815147063 -38.3793608444440 Current expansion coefficients: c1= 0.9795532 c2=-0.2011854 12 -38.902133613033719 0.8340158424D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800826045605 -38.3792506847604 Current expansion coefficients: c1= 0.9795583 c2=-0.2011604 13 -38.902133633453786 0.1255888759D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800828522717 -38.3792483302535 Current expansion coefficients: c1= 0.9795586 c2=-0.2011589 14 -38.902133635142910 0.4008760330D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829027519 -38.3792402679883 Current expansion coefficients: c1= 0.9795590 c2=-0.2011572 15 -38.902133635189138 0.5285486935D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829208764 -38.3792406029656 Current expansion coefficients: c1= 0.9795590 c2=-0.2011572 16 -38.902133635198666 0.1912580050D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829211739 -38.3792403677728 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 17 -38.902133635198943 0.3450375416D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829224292 -38.3792404728982 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 18 -38.902133635199071 0.2855394399D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829223792 -38.3792404585209 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 19 -38.902133635199100 0.4029446739D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829222939 -38.3792404598488 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 20 -38.902133635199135 0.1116834598D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829222895 -38.3792404604634 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 21 -38.902133635199178 0.1644909702D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829222864 -38.3792404606080 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 22 -38.902133635199114 0.3038352184D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800829222860 -38.3792404606007 Current expansion coefficients: c1= 0.9795590 c2=-0.2011571 23 -38.902133635199121 0.1499436815D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 7.99999999999997 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2909359604 -307.2419920995 A1 A1 (1) 2 2 -0.8005740315 -21.7847272485 A1 A1 (1) 3 16 -0.5489938114 -14.9388813172 B2 B2 (3) 4 3 -0.4541429502 -12.3578581263 A1 A1 (1) 5 12 0.1857292831 5.0539508098 B1 B1 (2) 6 4 0.1961315911 5.3370120056 A1 A1 (1) 7 17 0.2597839543 7.0690808911 B2 B2 (3) 8 18 0.5865448598 15.9606973083 B2 B2 (3) 9 13 0.6833373360 18.5945545286 B1 B1 (2) 10 5 0.6952690438 18.9192328075 A1 A1 (1) 11 6 0.7807256252 21.2446246456 A1 A1 (1) 12 19 0.8578475028 23.3432176579 B2 B2 (3) 13 7 1.0085060279 27.4428446096 A1 A1 (1) 14 8 1.1988191745 32.6215286868 A1 A1 (1) 15 14 1.2153227170 33.0706129163 B1 B1 (2) 16 23 1.2166171989 33.1058375600 A2 A2 (4) 17 9 1.7393099086 47.3290295036 A1 A1 (1) 18 20 1.7585266598 47.8519438957 B2 B2 (3) 19 21 1.9199015080 52.2431768294 B2 B2 (3) 20 24 1.9982648552 54.3755519493 A2 A2 (4) 21 15 2.0094711782 54.6804915034 B1 B1 (2) 22 10 2.2937191757 62.4152728644 A1 A1 (1) 23 11 2.6231695245 71.3800727548 A1 A1 (1) 24 22 2.7230021243 74.0966559457 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2909360 1 14 2.6231695 1 2 -0.8005740 1 15 0.1857293 2 3 -0.4541430 1 16 0.6833373 2 4 0.1857293 2 17 1.2153227 2 5 -0.5489938 3 18 2.0094712 2 6 -0.4541430 1 19 0.2597840 3 7 0.1961316 1 20 0.5865449 3 8 0.6952690 1 21 0.8578475 3 9 0.7807256 1 22 1.7585267 3 10 1.0085060 1 23 1.9199015 3 11 1.1988192 1 24 2.7230021 3 12 1.7393099 1 25 1.2166172 4 13 2.2937192 1 26 1.9982649 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62508 [ 4 4 6 9]-0.62508 [ 4 4 7 7]-0.37947 [ 4 4 16 15]-0.30109 [ 4 4 15 16]-0.30109 [ 4 4 8 6] 0.29198 [ 4 4 6 8] 0.29198 [ 4 3 16 6]-0.25972 [ 3 4 6 16]-0.25972 [ 5 5 6 6]-0.16934 [ 5 3 19 6]-0.12686 [ 3 5 6 19]-0.12686 [ 5 4 19 15]-0.12102 [ 4 5 15 19]-0.12102 [ 3 3 8 6]-0.10798 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3460651285. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.10 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880082922286 0.107378616481 0.107378616481 -38.379240460591 ------------------------------------------------------------ Mk-MRCC Energy -38.9021336351990 ------------------------------------------------------------ Eigenvector -0.979558987589359 0.201157127223747 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106431-0.0065783949 3 8 T2 AB 0.0000583203-0.0311335233 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105443781387 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31133523E-01. Largest element of DIIS residual : -0.31133523E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056292082-0.1481524792 2 6 T2 AB 0.0000600574-0.0401719595 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247402328415 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14815248E+00. Largest element of DIIS residual : -0.14815248E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105443781387 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247402328415 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985526703673 0.071266886192 0.074922552182 -38.626642789005 ------------------------------------------------------------ Mk-MRCC Energy -38.9998343606655 ------------------------------------------------------------ Eigenvector -0.980436808872528 0.196834102248196 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002338790-0.0038584087 2 12 T2 AB 0.0000139106 0.0082527981 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123253863051 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82527981E-02. Largest element of DIIS residual : 0.55175352E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021012048-0.0647920704 2 6 T2 AB 0.0000173113-0.0111939787 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306538398681 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64792070E-01. Largest element of DIIS residual : -0.42333237E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127049958233 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322484817099 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007132880520 0.061035502912 0.066820413674 -38.701725277690 ------------------------------------------------------------ Mk-MRCC Energy -39.0199490734254 ------------------------------------------------------------ Eigenvector -0.978657568595652 0.205497842885140 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567698-0.0011052205 2 12 T2 AB 0.0000043305 0.0051176361 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128969451803 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51176361E-02. Largest element of DIIS residual : 0.44594376E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009968418-0.0354868849 2 6 T2 AB 0.0000071929-0.0075129957 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338885959059 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35486885E-01. Largest element of DIIS residual : -0.24088735E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130289209138 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351530968083 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372131424 0.057655845077 0.063184233521 -38.730771428674 ------------------------------------------------------------ Mk-MRCC Energy -39.0228448197633 ------------------------------------------------------------ Eigenvector -0.977391190097866 0.211439025534733 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263230-0.0007355813 3 7 T2 AB 0.0000018119 0.0026102560 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130396279000 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26102560E-02. Largest element of DIIS residual : 0.17655511E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876712-0.0141372989 2 6 T2 AB 0.0000034835-0.0032429505 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355621168491 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14137299E-01. Largest element of DIIS residual : -0.27939721E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130841331853 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364646152714 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010924254139 0.056338558430 0.061291718136 -38.743886613304 ------------------------------------------------------------ Mk-MRCC Energy -39.0232833362607 ------------------------------------------------------------ Eigenvector -0.976773085317971 0.214276316466405 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145823-0.0003969147 3 7 T2 AB 0.0000009361 0.0014629966 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130857923020 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14629966E-02. Largest element of DIIS residual : 0.79097371E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00782 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00493 [ 5 23 ] 0.00450 [ 2 7 ] 0.00445 [ 5 20 ] 0.00293 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 9 ] 0.00189 [ 3 11 ]-0.00169 [ 2 10 ]-0.00150 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179997529. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04555 [ 2 3 15 15] 0.04555 [ 3 3 8 8]-0.04112 [ 5 5 19 19]-0.03743 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03259 [ 5 5 21 19]-0.02985 [ 5 5 19 21]-0.02985 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02818 [ 2 2 7 7]-0.02797 [ 3 3 17 15] 0.02767 [ 3 3 15 17] 0.02767 [ 2 2 17 17]-0.02628 [ 3 3 19 19]-0.02614 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2358291488. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000583712-0.0018455598 2 6 T2 AB 0.0000011233-0.0012148286 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365121136522 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18455598E-02. Largest element of DIIS residual : -0.92100609E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32542 [ 4 17 ] 0.16482 [ 4 16 ]-0.11846 [ 4 18 ] 0.05064 [ 5 20 ]-0.02772 [ 5 23 ] 0.02475 [ 2 7 ]-0.02013 [ 5 19 ] 0.01683 [ 5 21 ] 0.01320 [ 2 11 ] 0.01292 [ 2 9 ]-0.00960 [ 1 6 ] 0.00943 [ 2 10 ] 0.00682 [ 2 13 ]-0.00476 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903566574. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05728 [ 5 5 6 6]-0.04363 [ 5 5 19 19]-0.03812 [ 4 2 17 6]-0.03471 [ 2 4 6 17]-0.03471 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03023 [ 5 5 19 21]-0.03023 [ 5 5 9 9]-0.02935 [ 2 2 7 7]-0.02674 [ 4 4 12 6]-0.02622 [ 4 4 6 12]-0.02622 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2427180456. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130983619147 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365932201390 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011066541433 0.056162663609 0.059952797776 -38.745172661981 ------------------------------------------------------------ Mk-MRCC Energy -39.0231782022673 ------------------------------------------------------------ Eigenvector -0.977527697308445 0.210807023115573 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083621-0.0002600991 3 7 T2 AB 0.0000004586 0.0006206260 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130987567034 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62062596E-03. Largest element of DIIS residual : 0.29964847E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045109-0.0000985772 5 19 T2 AB 0.0000003717-0.0006102383 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365846347772 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61023828E-03. Largest element of DIIS residual : -0.47129270E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131030882151 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365836789314 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011113804437 0.056188147511 0.059089294571 -38.745077249905 ------------------------------------------------------------ Mk-MRCC Energy -39.0230575224883 ------------------------------------------------------------ Eigenvector -0.978145623032887 0.207920994951459 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019290-0.0000593527 2 7 T2 AB 0.0000001299 0.0001739113 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131034958974 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17391130E-03. Largest element of DIIS residual : 0.60368748E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039915-0.0001296074 2 6 T2 AB 0.0000001578-0.0002946121 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365914981133 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29461210E-03. Largest element of DIIS residual : -0.14290683E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052687862 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366038649090 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011135610148 0.056171974248 0.058879374938 -38.745279109680 ------------------------------------------------------------ Mk-MRCC Energy -39.0230427507648 ------------------------------------------------------------ Eigenvector -0.978262844495576 0.207368770742907 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006875 0.0000164086 3 9 T2 AB 0.0000000314 0.0000237973 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131049473709 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23797348E-04. Largest element of DIIS residual : 0.17437846E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006370 0.0000145391 2 6 T2 AB 0.0000000490-0.0000886420 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366036170990 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88641953E-04. Largest element of DIIS residual : -0.35462963E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131053156733 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366039101215 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136079019 0.056171443498 0.058847083909 -38.745279561806 ------------------------------------------------------------ Mk-MRCC Energy -39.0230368492185 ------------------------------------------------------------ Eigenvector -0.978284948392294 0.207264468129697 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004564 0.0000145019 3 7 T2 AB 0.0000000104 0.0000167714 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051366617 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16771433E-04. Largest element of DIIS residual : 0.15595440E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003558 0.0000101858 2 6 T2 AB 0.0000000115-0.0000174684 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366031813915 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17468396E-04. Largest element of DIIS residual : 0.55962092E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051992094 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366023569859 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134914381 0.056173385396 0.058841414551 -38.745264030450 ------------------------------------------------------------ Mk-MRCC Energy -39.0230343894323 ------------------------------------------------------------ Eigenvector -0.978290974287882 0.207236023960280 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002572 0.0000080985 3 7 T2 AB 0.0000000047 0.0000075960 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051522532 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80984988E-05. Largest element of DIIS residual : 0.53559793E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176531340. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04824 [ 2 3 15 15] 0.04824 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02906 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368346430. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001196 0.0000025780 5 19 T2 AB 0.0000000027-0.0000023786 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366023738382 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25779953E-05. Largest element of DIIS residual : -0.30270576E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32603 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908399103. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03316 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424673600. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051479701 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366023028574 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134401987 0.056173470610 0.058837577872 -38.745263489165 ------------------------------------------------------------ Mk-MRCC Energy -39.0230331491419 ------------------------------------------------------------ Eigenvector -0.978293607991611 0.207223590748632 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000995 0.0000029539 3 7 T2 AB 0.0000000019 0.0000040381 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051428052 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40380923E-05. Largest element of DIIS residual : 0.24147169E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021255 2 6 T2 AB 0.0000000010 0.0000008535 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366023866406 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21254911E-05. Largest element of DIIS residual : -0.87503502E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051380934 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025120764 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134303220 0.056173279218 0.058836136998 -38.745265581354 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328220773 ------------------------------------------------------------ Eigenvector -0.978294270878820 0.207220461262101 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000238 0.0000007408 3 7 T2 AB 0.0000000006 0.0000010414 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051419661 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10413521E-05. Largest element of DIIS residual : -0.39760861E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003619 2 6 T2 AB 0.0000000002-0.0000002092 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025292706 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36192939E-06. Largest element of DIIS residual : -0.22164522E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051409332 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025541329 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134331619 0.056173240435 0.058835957332 -38.745266001919 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328238657 ------------------------------------------------------------ Eigenvector -0.978294335824815 0.207220154649796 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000512 5 19 T2 AB 0.0000000003 0.0000004777 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051390581 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47770170E-06. Largest element of DIIS residual : 0.28812381E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000237 5 20 T2 AB 0.0000000000 0.0000000500 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025553197 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.49984366E-07. Largest element of DIIS residual : 0.38931293E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051388541 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025577159 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134310827 0.056173238006 0.058836050709 -38.745266037750 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328230152 ------------------------------------------------------------ Eigenvector -0.978294263606801 0.207220495593526 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000456 2 7 T2 AB 0.0000000001 0.0000001896 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051374524 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18956761E-06. Largest element of DIIS residual : 0.12422538E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000154 2 7 T2 AB 0.0000000000 0.0000000212 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025576345 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21188886E-07. Largest element of DIIS residual : 0.16445298E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051364686 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025577774 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134286973 0.056173238595 0.058836175956 -38.745266038364 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328245734 ------------------------------------------------------------ Eigenvector -0.978294174324555 0.207220917097280 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000738 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051357490 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73800506E-07. Largest element of DIIS residual : -0.60683014E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176540163. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368336207. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000067 2 6 T2 AB 0.0000000000 0.0000000076 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025575258 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76302061E-08. Largest element of DIIS residual : 0.61652609E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32604 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908458960. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05734 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03489 [ 2 4 6 17]-0.03489 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424674518. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051350753 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025574332 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134273039 0.056173239066 0.058836252701 -38.745266034923 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328260493 ------------------------------------------------------------ Eigenvector -0.978294120273221 0.207221172274565 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000056 2 9 T2 AB 0.0000000000-0.0000000345 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051348463 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34544144E-07. Largest element of DIIS residual : -0.17115518E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025572456 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.38843776E-08. Largest element of DIIS residual : 0.25173547E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051343948 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025570633 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134266234 0.056173239492 0.058836296611 -38.745266031223 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328279740 ------------------------------------------------------------ Eigenvector -0.978294089772593 0.207221316268416 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000073 3 7 T2 AB 0.0000000000-0.0000000131 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051344306 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13091974E-07. Largest element of DIIS residual : -0.10634931E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025569795 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15335770E-08. Largest element of DIIS residual : 0.13641488E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051343455 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025569437 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265741 0.056173239652 0.058836308333 -38.745266030028 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328297577 ------------------------------------------------------------ Eigenvector -0.978294081853763 0.207221353653290 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000056 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051343457 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55653504E-08. Largest element of DIIS residual : 0.37434818E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025568731 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13408536E-08. Largest element of DIIS residual : 0.13010994E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051343165 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025568543 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265451 0.056173239769 0.058836313360 -38.745266029133 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328304414 ------------------------------------------------------------ Eigenvector -0.978294078503263 0.207221369471035 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051343190 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35657952E-08. Largest element of DIIS residual : 0.23417427E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366025568129 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.81577234E-09. Largest element of DIIS residual : 0.38099350E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051343192 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025567681 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265478 0.056173239867 0.058836314671 -38.745266028272 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328307056 ------------------------------------------------------------ Eigenvector -0.978294077736905 0.207221373089019 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051343087 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10642873E-08. Largest element of DIIS residual : 0.57066785E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176540297. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368335489. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366025567557 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25886215E-09. Largest element of DIIS residual : 0.11910771E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32604 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908458827. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05734 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03489 [ 2 4 6 17]-0.03489 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424674476. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051343060 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025567475 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265346 0.056173239887 0.058836315255 -38.745266028066 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328306878 ------------------------------------------------------------ Eigenvector -0.978294077348924 0.207221374920678 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051343013 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37537336E-09. Largest element of DIIS residual : -0.23970528E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366025567424 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.97208075E-10. Largest element of DIIS residual : -0.45494210E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051342987 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025567356 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265273 0.056173239897 0.058836315500 -38.745266027947 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328306629 ------------------------------------------------------------ Eigenvector -0.978294077187730 0.207221375681680 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051342970 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12623574E-09. Largest element of DIIS residual : -0.80168480E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366025567359 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30599873E-10. Largest element of DIIS residual : -0.10415998E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051342957 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366025567363 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134265243 0.056173239896 0.058836315614 -38.745266027953 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328306564 ------------------------------------------------------------ Eigenvector -0.978294077104452 0.207221376074837 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131051342951 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.66152160E-10. Largest element of DIIS residual : -0.54447520E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 0.0000000000000782 -38.902133635199 2 -0.0977007254663746 -38.999834360665 3 -0.1178154382263017 -39.019949073425 4 -0.1207111845642217 -39.022844819763 5 -0.1211497010615972 -39.023283336261 6 -0.1210445670681608 -39.023178202267 7 -0.1209238872891945 -39.023057522488 8 -0.1209091155657021 -39.023042750765 9 -0.1209032140193571 -39.023036849218 10 -0.1209007542331335 -39.023034389432 11 -0.1208995139427955 -39.023033149142 12 -0.1208991868781624 -39.023032822077 13 -0.1208991886665558 -39.023032823866 14 -0.1208991878160788 -39.023032823015 15 -0.1208991893742990 -39.023032824573 16 -0.1208991908501957 -39.023032826049 17 -0.1208991927748713 -39.023032827974 18 -0.1208991945586035 -39.023032829758 19 -0.1208991952422664 -39.023032830441 20 -0.1208991955065244 -39.023032830706 21 -0.1208991954887040 -39.023032830688 22 -0.1208991954638208 -39.023032830663 23 -0.1208991954572696 -39.023032830656 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90213363519912 Mk-MRCCSD Correlation Energy : -0.12089919545727 Total Mk-MRCCSD Energy : -39.02303283065639 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2000 seconds. 10.91 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130657241319 a.u. The total correlation energy is -0.131055201598 a.u. Pseudoenergy for determinant 1: -39.01113812388366 Determinant 2 The total correlation energy is -0.130654277471 a.u. The total correlation energy is -0.364746084645 a.u. Pseudoenergy for determinant 2: -38.74398654523530 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148982056696 a.u. Pseudoenergy for determinant 1: -39.02906497898173 Convergence information after 1 iterations: Largest element of residual vector : -0.19489030E+00. Largest element of DIIS residual : -0.19489030E+00. The total correlation energy is -0.680520005599 a.u. Pseudoenergy for determinant 2: -39.05976046618954 Convergence information after 1 iterations: Largest element of residual vector : -0.32637201E+01. Largest element of DIIS residual : -0.32637201E+01. The total correlation energy is -0.142327527635 a.u. Pseudoenergy for determinant 1: -39.02241044992090 Convergence information after 2 iterations: Largest element of residual vector : -0.19516517E-01. Largest element of DIIS residual : -0.18548156E-01. The total correlation energy is -0.602926644878 a.u. Pseudoenergy for determinant 2: -38.98216710546907 Convergence information after 2 iterations: Largest element of residual vector : -0.25453330E+00. Largest element of DIIS residual : 0.13708596E+00. The total correlation energy is -0.141320313621 a.u. Pseudoenergy for determinant 1: -39.02140323590726 Convergence information after 3 iterations: Largest element of residual vector : -0.98938028E-02. Largest element of DIIS residual : -0.61525547E-02. The total correlation energy is -0.651424595330 a.u. Pseudoenergy for determinant 2: -39.03066505592039 Convergence information after 3 iterations: Largest element of residual vector : -0.55619368E+00. Largest element of DIIS residual : -0.39004695E-01. The total correlation energy is -0.140548297819 a.u. Pseudoenergy for determinant 1: -39.02063122010500 Convergence information after 4 iterations: Largest element of residual vector : -0.64518209E-02. Largest element of DIIS residual : -0.41060239E-02. The total correlation energy is -0.638350894802 a.u. Pseudoenergy for determinant 2: -39.01759135539274 Convergence information after 4 iterations: Largest element of residual vector : 0.64037107E-01. Largest element of DIIS residual : 0.89431667E-02. The total correlation energy is -0.140055767773 a.u. Pseudoenergy for determinant 1: -39.02013869005896 Convergence information after 5 iterations: Largest element of residual vector : -0.26602266E-02. Largest element of DIIS residual : -0.19082784E-02. The total correlation energy is -0.642080777267 a.u. Pseudoenergy for determinant 2: -39.02132123785730 Convergence information after 5 iterations: Largest element of residual vector : -0.19064084E-01. Largest element of DIIS residual : 0.37427251E-02. The total correlation energy is -0.139839620934 a.u. Pseudoenergy for determinant 1: -39.01992254322005 Convergence information after 6 iterations: Largest element of residual vector : -0.58738962E-03. Largest element of DIIS residual : -0.32863192E-03. The total correlation energy is -0.641973084416 a.u. Pseudoenergy for determinant 2: -39.02121354500621 Convergence information after 6 iterations: Largest element of residual vector : -0.11356471E-01. Largest element of DIIS residual : 0.79776950E-03. The total correlation energy is -0.139829741409 a.u. Pseudoenergy for determinant 1: -39.01991266369540 Convergence information after 7 iterations: Largest element of residual vector : -0.25476742E-03. Largest element of DIIS residual : 0.14623279E-03. The total correlation energy is -0.642016065646 a.u. Pseudoenergy for determinant 2: -39.02125652623670 Convergence information after 7 iterations: Largest element of residual vector : -0.45692944E-02. Largest element of DIIS residual : 0.14983454E-03. The total correlation energy is -0.139833036575 a.u. Pseudoenergy for determinant 1: -39.01991595886137 Convergence information after 8 iterations: Largest element of residual vector : 0.99941397E-04. Largest element of DIIS residual : 0.68600475E-04. The total correlation energy is -0.642012481821 a.u. Pseudoenergy for determinant 2: -39.02125294241201 Convergence information after 8 iterations: Largest element of residual vector : -0.71069060E-03. Largest element of DIIS residual : 0.29706134E-04. The total correlation energy is -0.139833775914 a.u. Pseudoenergy for determinant 1: -39.01991669819972 Convergence information after 9 iterations: Largest element of residual vector : 0.45978545E-04. Largest element of DIIS residual : 0.19117656E-04. The total correlation energy is -0.642007634522 a.u. Pseudoenergy for determinant 2: -39.02124809511246 Convergence information after 9 iterations: Largest element of residual vector : 0.16386717E-03. Largest element of DIIS residual : 0.11542857E-04. The total correlation energy is -0.139832146561 a.u. Pseudoenergy for determinant 1: -39.01991506884736 Convergence information after 10 iterations: Largest element of residual vector : 0.11686299E-04. Largest element of DIIS residual : 0.46399332E-05. The total correlation energy is -0.642008849086 a.u. Pseudoenergy for determinant 2: -39.02124930967633 Convergence information after 10 iterations: Largest element of residual vector : -0.45515004E-04. Largest element of DIIS residual : 0.36874651E-05. The total correlation energy is -0.139831432241 a.u. Pseudoenergy for determinant 1: -39.01991435452674 Convergence information after 11 iterations: Largest element of residual vector : 0.27537616E-05. Largest element of DIIS residual : 0.18933238E-05. The total correlation energy is -0.642008653199 a.u. Pseudoenergy for determinant 2: -39.02124911378945 Convergence information after 11 iterations: Largest element of residual vector : 0.40062972E-05. Largest element of DIIS residual : -0.81253476E-06. The total correlation energy is -0.139831333716 a.u. Pseudoenergy for determinant 1: -39.01991425600197 Convergence information after 12 iterations: Largest element of residual vector : 0.16989600E-05. Largest element of DIIS residual : 0.17034489E-05. The total correlation energy is -0.642008445811 a.u. Pseudoenergy for determinant 2: -39.02124890640208 Convergence information after 12 iterations: Largest element of residual vector : 0.27559995E-05. Largest element of DIIS residual : -0.28598472E-06. The total correlation energy is -0.139831411295 a.u. Pseudoenergy for determinant 1: -39.01991433358138 Convergence information after 13 iterations: Largest element of residual vector : 0.12155834E-05. Largest element of DIIS residual : 0.88166380E-06. The total correlation energy is -0.642008469871 a.u. Pseudoenergy for determinant 2: -39.02124893046182 Convergence information after 13 iterations: Largest element of residual vector : -0.21945783E-06. Largest element of DIIS residual : -0.13527820E-06. The total correlation energy is -0.139831478455 a.u. Pseudoenergy for determinant 1: -39.01991440074062 Convergence information after 14 iterations: Largest element of residual vector : 0.59897625E-06. Largest element of DIIS residual : 0.30717542E-06. The total correlation energy is -0.642008495468 a.u. Pseudoenergy for determinant 2: -39.02124895605846 Convergence information after 14 iterations: Largest element of residual vector : -0.20638075E-06. Largest element of DIIS residual : -0.46257379E-07. The total correlation energy is -0.139831514099 a.u. Pseudoenergy for determinant 1: -39.01991443638506 Convergence information after 15 iterations: Largest element of residual vector : 0.21719559E-06. Largest element of DIIS residual : 0.14644414E-06. The total correlation energy is -0.642008554505 a.u. Pseudoenergy for determinant 2: -39.02124901509583 Convergence information after 15 iterations: Largest element of residual vector : -0.28954867E-06. Largest element of DIIS residual : -0.39901847E-07. The total correlation energy is -0.139831513271 a.u. Pseudoenergy for determinant 1: -39.01991443555723 Convergence information after 16 iterations: Largest element of residual vector : -0.79948914E-07. Largest element of DIIS residual : -0.72742619E-07. The total correlation energy is -0.642008551487 a.u. Pseudoenergy for determinant 2: -39.02124901207782 Convergence information after 16 iterations: Largest element of residual vector : 0.18592660E-06. Largest element of DIIS residual : -0.14772735E-07. The total correlation energy is -0.139831512149 a.u. Pseudoenergy for determinant 1: -39.01991443443519 Convergence information after 17 iterations: Largest element of residual vector : -0.43447799E-07. Largest element of DIIS residual : -0.23874048E-07. The total correlation energy is -0.642008548508 a.u. Pseudoenergy for determinant 2: -39.02124900909861 Convergence information after 17 iterations: Largest element of residual vector : 0.10986971E-06. Largest element of DIIS residual : -0.13193706E-07. The total correlation energy is -0.139831513803 a.u. Pseudoenergy for determinant 1: -39.01991443608956 Convergence information after 18 iterations: Largest element of residual vector : -0.20509997E-07. Largest element of DIIS residual : -0.11068557E-07. The total correlation energy is -0.642008548614 a.u. Pseudoenergy for determinant 2: -39.02124900920480 Convergence information after 18 iterations: Largest element of residual vector : 0.57960402E-07. Largest element of DIIS residual : 0.14282387E-08. The total correlation energy is -0.139831515078 a.u. Pseudoenergy for determinant 1: -39.01991443736424 Convergence information after 19 iterations: Largest element of residual vector : -0.68051948E-08. Largest element of DIIS residual : -0.30907054E-08. The total correlation energy is -0.642008550214 a.u. Pseudoenergy for determinant 2: -39.02124901080415 Convergence information after 19 iterations: Largest element of residual vector : 0.48079150E-08. Largest element of DIIS residual : -0.45996449E-09. The total correlation energy is -0.139831515456 a.u. Pseudoenergy for determinant 1: -39.01991443774192 Convergence information after 20 iterations: Largest element of residual vector : -0.32975144E-08. Largest element of DIIS residual : -0.24005975E-08. The total correlation energy is -0.642008550596 a.u. Pseudoenergy for determinant 2: -39.02124901118661 Convergence information after 20 iterations: Largest element of residual vector : -0.19101893E-08. Largest element of DIIS residual : 0.13870231E-09. The total correlation energy is -0.139831515447 a.u. Pseudoenergy for determinant 1: -39.01991443773329 Convergence information after 21 iterations: Largest element of residual vector : -0.17371214E-08. Largest element of DIIS residual : -0.14402677E-08. The total correlation energy is -0.642008550673 a.u. Pseudoenergy for determinant 2: -39.02124901126324 Convergence information after 21 iterations: Largest element of residual vector : -0.44625992E-09. Largest element of DIIS residual : -0.32077247E-10. The total correlation energy is -0.139831515371 a.u. Pseudoenergy for determinant 1: -39.01991443765716 Convergence information after 22 iterations: Largest element of residual vector : -0.94544443E-09. Largest element of DIIS residual : -0.41069765E-09. The total correlation energy is -0.642008550627 a.u. Pseudoenergy for determinant 2: -39.02124901121794 Convergence information after 22 iterations: Largest element of residual vector : 0.66224182E-09. Largest element of DIIS residual : -0.43460291E-10. The total correlation energy is -0.139831515309 a.u. Pseudoenergy for determinant 1: -39.01991443759535 Convergence information after 23 iterations: Largest element of residual vector : -0.33920691E-09. Largest element of DIIS residual : -0.33588657E-09. The total correlation energy is -0.642008550551 a.u. Pseudoenergy for determinant 2: -39.02124901114118 Convergence information after 23 iterations: Largest element of residual vector : 0.97494457E-09. Largest element of DIIS residual : -0.38240813E-10. The total correlation energy is -0.139831515304 a.u. Pseudoenergy for determinant 1: -39.01991443758973 Convergence information after 24 iterations: Largest element of residual vector : -0.16384759E-09. Largest element of DIIS residual : 0.13609916E-09. The total correlation energy is -0.642008550526 a.u. Pseudoenergy for determinant 2: -39.02124901111632 Convergence information after 24 iterations: Largest element of residual vector : 0.15580595E-08. Largest element of DIIS residual : -0.21164897E-10. The total correlation energy is -0.139831515304 a.u. Pseudoenergy for determinant 1: -39.01991443759042 Convergence information after 25 iterations: Largest element of residual vector : -0.78187380E-10. Largest element of DIIS residual : 0.45293847E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.642008550539 a.u. Pseudoenergy for determinant 2: -39.02124901112973 Convergence information after 25 iterations: Largest element of residual vector : 0.69125061E-09. Largest element of DIIS residual : 0.20643308E-10. The total correlation energy is -0.139831515302 a.u. Pseudoenergy for determinant 1: -39.01991443758820 Convergence information after 26 iterations: Largest element of residual vector : 0.49772981E-10. Largest element of DIIS residual : 0.33366968E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.642008550543 a.u. Pseudoenergy for determinant 2: -39.02124901113346 Convergence information after 26 iterations: Largest element of residual vector : 0.40455639E-09. Largest element of DIIS residual : -0.12308899E-10. The total correlation energy is -0.139831515300 a.u. Pseudoenergy for determinant 1: -39.01991443758601 Convergence information after 27 iterations: Largest element of residual vector : 0.16136672E-10. Largest element of DIIS residual : 0.63581750E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.642008550552 a.u. Pseudoenergy for determinant 2: -39.02124901114229 Convergence information after 27 iterations: Largest element of residual vector : -0.66562755E-10. Largest element of DIIS residual : 0.51073107E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.531377266547 a.u. @CHECKOUT-I, Total execution time : 0.2200 seconds. 6.83 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5551605141 H #2 y 0.6989034956 H #2 z 0.5551605141 C #1 0.0000000000 0.0000000000 -0.5551605141 H #2 1 0.0000000000 0.3494517478 0.2775802570 H #2 2 0.0000000000 -0.3494517478 0.2775802570 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7592327661 H #2 y -6.0388909046 H #2 z -4.7592327661 C #1 0.0000000000 0.0000000000 4.7592327661 H #2 1 0.0000000000 -3.0194454523 -2.3796163831 H #2 2 0.0000000000 3.0194454523 -2.3796163831 Reorthonormalization gradient ----------------------------- C #1 z -0.2898749628 H #2 y 0.3207722054 H #2 z 0.2898749628 C #1 0.0000000000 0.0000000000 -0.2898749628 H #2 1 0.0000000000 0.1603861027 0.1449374814 H #2 2 0.0000000000 -0.1603861027 0.1449374814 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47419994 1.20529622 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2175678713 H #2 y 2.7714370691 H #2 z 2.2175678713 C #1 0.0000000000 0.0000000000 -2.2175678713 H #2 1 0.0000000000 1.3857185346 1.1087839356 H #2 2 0.0000000000 -1.3857185346 1.1087839356 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0134504527 H #2 y -0.0144569705 H #2 z -0.0134504527 C #1 0.0000000000 0.0000000000 0.0134504527 H #2 1 0.0000000000 -0.0072284852 -0.0067252264 H #2 2 0.0000000000 0.0072284852 -0.0067252264 Molecular gradient norm 0.239E-01 Total dipole moment ------------------- au Debye z -0.67324407 -1.71121604 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.25 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.13 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5176036515 H #2 y 0.6622785308 H #2 z 0.5176036515 C #1 0.0000000000 0.0000000000 -0.5176036515 H #2 1 0.0000000000 0.3311392654 0.2588018258 H #2 2 0.0000000000 -0.3311392654 0.2588018258 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5472537464 H #2 y -5.8666124228 H #2 z -4.5472537464 C #1 0.0000000000 0.0000000000 4.5472537464 H #2 1 0.0000000000 -2.9333062114 -2.2736268732 H #2 2 0.0000000000 2.9333062114 -2.2736268732 Reorthonormalization gradient ----------------------------- C #1 z -0.0408310016 H #2 y 0.0429652612 H #2 z 0.0408310016 C #1 0.0000000000 0.0000000000 -0.0408310016 H #2 1 0.0000000000 0.0214826306 0.0204155008 H #2 2 0.0000000000 -0.0214826306 0.0204155008 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42694222 1.08517907 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0771648772 H #2 y 2.6632659039 H #2 z 2.0771648772 C #1 0.0000000000 0.0000000000 -2.0771648772 H #2 1 0.0000000000 1.3316329519 1.0385824386 H #2 2 0.0000000000 -1.3316329519 1.0385824386 Kinetic energy integral gradient -------------------------------- C #1 z -0.5963863541 H #2 y 0.5754686538 H #2 z 0.5963863541 C #1 0.0000000000 0.0000000000 -0.5963863541 H #2 1 0.0000000000 0.2877343269 0.2981931771 H #2 2 0.0000000000 -0.2877343269 0.2981931771 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6941667598 H #2 y -5.8014713651 H #2 z -5.6941667598 C #1 0.0000000000 0.0000000000 5.6941667598 H #2 1 0.0000000000 -2.9007356826 -2.8470833799 H #2 2 0.0000000000 2.9007356826 -2.8470833799 Reorthonormalization gradient ----------------------------- C #1 z -0.0408310016 H #2 y 0.0429652612 H #2 z 0.0408310016 C #1 0.0000000000 0.0000000000 -0.0408310016 H #2 1 0.0000000000 0.0214826306 0.0204155008 H #2 2 0.0000000000 -0.0214826306 0.0204155008 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.62169268 4.12193237 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9803342012 H #2 y 2.7205808406 H #2 z 2.9803342012 C #1 0.0000000000 0.0000000000 -2.9803342012 H #2 1 0.0000000000 1.3602904203 1.4901671006 H #2 2 0.0000000000 -1.3602904203 1.4901671006 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z 0.0000078190 H #2 y -0.0000429530 H #2 z -0.0000078190 C #1 0.0000000000 0.0000000000 0.0000078190 H #2 1 0.0000000000 -0.0000214765 -0.0000039095 H #2 2 0.0000000000 0.0000214765 -0.0000039095 Molecular gradient norm 0.444E-04 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663627730 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.14 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 5. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 1.350857727061229E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12753 0.0000191 [R ] 2.12753 0.0000191 [A ] 1.76586 0.0000226 4 -1 0 **** Hessian from cycle 4 read. BFGS update using last two gradients and previous step. Optimization cycle 5. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.347328 0.050343 A 0.050343 0.162555 The eigenvectors of the Hessian matrix: 1 2 R 0.246888 0.969044 A -0.969044 0.246888 The eigenvalues of the Hessian matrix: 0.14973 0.36015 Gradients along Hessian eigenvectors: -0.00002 0.00003 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00013. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000190749 -0.0000225387 1.1258393862 1.1258168475 A 0.0000225832 -0.0068910916 101.1760534532 101.1691623617 -------------------------------------------------------------------------- Minimum force: 0.000019075 / RMS force: 0.000020903 Updating structure... Rotational constants (in cm-1): 7.0046268093 11.0555007910 19.1167776584 Rotational constants (in MHz): 209993.4582714675 331435.6220871201 573106.6566145866 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19426753 H 1 0.00000000 -1.64361636 -1.15655508 H 1 0.00000000 1.64361636 -1.15655508 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12582 0.00000 H [ 3] 1.12582 1.73953 0.00000 Rotational constants (in cm-1): 7.0046268093 19.1167776584 11.0555007910 Rotational constants (in MHz): 209993.4582714673 573106.6566145858 331435.6220871198 There are 24 basis functions. 0.17 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.194267528089944 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.643616364666292 -1.156555084523834 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 : 5.9446675117 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.15 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758169659600 -34.7027839376875 Current expansion coefficients: c1= 0.9763438 c2=-0.2162239 1 -35.095056277330421 0.1117387115D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8978125925451 -37.3808602783689 Current expansion coefficients: c1= 0.0122955 c2=-0.9999244 2 -37.380933327324016 0.1068809336D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4293089945621 -38.3392538776810 Current expansion coefficients: c1= 0.9208163 c2=-0.3899966 3 -38.448994304970519 0.2737378634D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563721265027 -38.6082310163989 Current expansion coefficients: c1= 0.9754306 c2=-0.2203067 4 -38.869710418707342 0.2261597686D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787258365320 -38.4893492149085 Current expansion coefficients: c1= 0.9747464 c2=-0.2233149 5 -38.900295172139359 0.2819114774D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793729539320 -38.4075086861566 Current expansion coefficients: c1= 0.9784339 c2=-0.2065600 6 -38.901384331253141 0.6214456046D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798690176311 -38.3767953496968 Current expansion coefficients: c1= 0.9798708 c2=-0.1996327 7 -38.901654558394924 0.3923842904D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800050503844 -38.3623268806893 Current expansion coefficients: c1= 0.9801801 c2=-0.1981087 8 -38.902053032786966 0.1939831393D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800513461438 -38.3808727033581 Current expansion coefficients: c1= 0.9794961 c2=-0.2014632 9 -38.902101648690973 0.3657240058D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800468183905 -38.3755209429104 Current expansion coefficients: c1= 0.9796702 c2=-0.2006150 10 -38.902129663735160 0.3858466652D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800797579162 -38.3804896749915 Current expansion coefficients: c1= 0.9795089 c2=-0.2014007 11 -38.902133344324042 0.3708910917D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800821168177 -38.3793490244463 Current expansion coefficients: c1= 0.9795536 c2=-0.2011835 12 -38.902134295226183 0.8331353406D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800832083962 -38.3792386486102 Current expansion coefficients: c1= 0.9795587 c2=-0.2011584 13 -38.902134315572610 0.1253438202D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800834567027 -38.3792362316961 Current expansion coefficients: c1= 0.9795590 c2=-0.2011569 14 -38.902134317258273 0.4005416709D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835071314 -38.3792281848562 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 15 -38.902134317304196 0.5276162279D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835252773 -38.3792285215751 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 16 -38.902134317313575 0.1906558772D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835255564 -38.3792282858036 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 17 -38.902134317313958 0.3460363469D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835268130 -38.3792283914143 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 18 -38.902134317314108 0.2863750167D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835267632 -38.3792283769256 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 19 -38.902134317314115 0.4039978399D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835266779 -38.3792283782505 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 20 -38.902134317314101 0.1119049594D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835266735 -38.3792283788649 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 21 -38.902134317314086 0.1648622558D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835266704 -38.3792283790113 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 22 -38.902134317314051 0.3079330059D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800835266700 -38.3792283790038 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 23 -38.902134317314072 0.1510011919D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 7.99999999999998 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2909322520 -307.2418911894 A1 A1 (1) 2 2 -0.8005913277 -21.7851979013 A1 A1 (1) 3 16 -0.5489868253 -14.9386912141 B2 B2 (3) 4 3 -0.4541493909 -12.3580333877 A1 A1 (1) 5 12 0.1857304577 5.0539827704 B1 B1 (2) 6 4 0.1961326528 5.3370408956 A1 A1 (1) 7 17 0.2597877033 7.0691829055 B2 B2 (3) 8 18 0.5865312090 15.9603258493 B2 B2 (3) 9 13 0.6833367799 18.5945393960 B1 B1 (2) 10 5 0.6952744838 18.9193808380 A1 A1 (1) 11 6 0.7807671119 21.2457535551 A1 A1 (1) 12 19 0.8578531508 23.3433713486 B2 B2 (3) 13 7 1.0085146752 27.4430799153 A1 A1 (1) 14 8 1.1987823892 32.6205277095 A1 A1 (1) 15 14 1.2153096873 33.0702583597 B1 B1 (2) 16 23 1.2166324682 33.1062530590 A2 A2 (4) 17 9 1.7393294709 47.3295618218 A1 A1 (1) 18 20 1.7585875857 47.8536017746 B2 B2 (3) 19 21 1.9199240632 52.2437905893 B2 B2 (3) 20 24 1.9982536133 54.3752460405 A2 A2 (4) 21 15 2.0095172449 54.6817450422 B1 B1 (2) 22 10 2.2937115210 62.4150645684 A1 A1 (1) 23 11 2.6232085827 71.3811355815 A1 A1 (1) 24 22 2.7230541469 74.0980715518 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.09 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2909323 1 14 2.6232086 1 2 -0.8005913 1 15 0.1857305 2 3 -0.4541494 1 16 0.6833368 2 4 0.1857305 2 17 1.2153097 2 5 -0.5489868 3 18 2.0095172 2 6 -0.4541494 1 19 0.2597877 3 7 0.1961327 1 20 0.5865312 3 8 0.6952745 1 21 0.8578532 3 9 0.7807671 1 22 1.7585876 3 10 1.0085147 1 23 1.9199241 3 11 1.1987824 1 24 2.7230541 3 12 1.7393295 1 25 1.2166325 4 13 2.2937115 1 26 1.9982536 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62578 [ 4 4 6 9]-0.62578 [ 4 4 7 7]-0.37944 [ 4 4 16 15]-0.30109 [ 4 4 15 16]-0.30109 [ 4 4 8 6] 0.29195 [ 4 4 6 8] 0.29195 [ 3 4 6 16]-0.25972 [ 4 3 16 6]-0.25972 [ 5 5 6 6]-0.16937 [ 5 3 19 6]-0.12687 [ 3 5 6 19]-0.12687 [ 5 4 19 15]-0.12102 [ 4 5 15 19]-0.12102 [ 3 3 8 6]-0.10799 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3466961105. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.07 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880083526670 0.107380116280 0.107380116280 -38.379228378994 ------------------------------------------------------------ Mk-MRCC Energy -38.9021343173140 ------------------------------------------------------------ Eigenvector -0.979559401483358 0.201155111706277 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106373-0.0065775479 3 8 T2 AB 0.0000583197-0.0311393687 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105443433851 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31139369E-01. Largest element of DIIS residual : -0.31139369E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056290970-0.1481471199 2 6 T2 AB 0.0000600570-0.0401716388 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247399787498 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14814712E+00. Largest element of DIIS residual : -0.14814712E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105443433851 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247399787498 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985526960521 0.071268815954 0.074924436032 -38.626628166492 ------------------------------------------------------------ Mk-MRCC Energy -38.9998347877097 ------------------------------------------------------------ Eigenvector -0.980437385569885 0.196831229678853 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002338699-0.0038581740 2 12 T2 AB 0.0000139103 0.0082526032 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123253402224 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82526032E-02. Largest element of DIIS residual : 0.55174889E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021010995-0.0647876342 2 6 T2 AB 0.0000173109-0.0111935615 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306533594313 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64787634E-01. Largest element of DIIS residual : -0.42329769E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127049472184 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322478890500 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007132998854 0.061037759178 0.066822419336 -38.701707269494 ------------------------------------------------------------ Mk-MRCC Energy -39.0199493152200 ------------------------------------------------------------ Eigenvector -0.978658698172654 0.205492463343563 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567689-0.0011051425 2 12 T2 AB 0.0000043303 0.0051174841 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128968870038 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51174841E-02. Largest element of DIIS residual : 0.44593018E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009967637-0.0354840283 2 6 T2 AB 0.0000071925-0.0075127298 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338878721804 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35484028E-01. Largest element of DIIS residual : -0.24087063E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130288572269 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351522103461 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372098939 0.057658312093 0.063186386610 -38.730750482455 ------------------------------------------------------------ Mk-MRCC Energy -39.0228448502185 ------------------------------------------------------------ Eigenvector -0.977392839181579 0.211431402389927 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263234-0.0007356184 3 7 T2 AB 0.0000018118 0.0026101598 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130395640191 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26101598E-02. Largest element of DIIS residual : 0.17654464E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876389-0.0141361016 2 6 T2 AB 0.0000034832-0.0032429459 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355611879161 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14136102E-01. Largest element of DIIS residual : -0.27937979E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130840676955 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364635680218 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010924203625 0.056341106334 0.061293948375 -38.743864059212 ------------------------------------------------------------ Mk-MRCC Energy -39.0232832984137 ------------------------------------------------------------ Eigenvector -0.976775067465225 0.214267280699375 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145814-0.0003968949 3 7 T2 AB 0.0000009361 0.0014629100 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130857268031 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14629100E-02. Largest element of DIIS residual : 0.79089902E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00782 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00493 [ 5 23 ] 0.00450 [ 2 7 ] 0.00445 [ 5 20 ] 0.00293 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 9 ] 0.00189 [ 3 11 ]-0.00169 [ 2 10 ]-0.00150 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179990716. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04555 [ 2 3 15 15] 0.04555 [ 3 3 8 8]-0.04113 [ 5 5 19 19]-0.03743 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03259 [ 5 5 21 19]-0.02985 [ 5 5 19 21]-0.02985 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02818 [ 2 2 7 7]-0.02797 [ 3 3 17 15] 0.02767 [ 3 3 15 17] 0.02767 [ 2 2 17 17]-0.02628 [ 3 3 19 19]-0.02614 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2358263069. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000583702-0.0018455691 2 6 T2 AB 0.0000011232-0.0012145651 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365110669082 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18455691E-02. Largest element of DIIS residual : -0.92082175E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32540 [ 4 17 ] 0.16482 [ 4 16 ]-0.11846 [ 4 18 ] 0.05064 [ 5 20 ]-0.02772 [ 5 23 ] 0.02475 [ 2 7 ]-0.02012 [ 5 19 ] 0.01683 [ 5 21 ] 0.01320 [ 2 11 ] 0.01292 [ 2 9 ]-0.00960 [ 1 6 ] 0.00944 [ 2 10 ] 0.00682 [ 2 13 ]-0.00476 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903375186. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05728 [ 5 5 6 6]-0.04363 [ 5 5 19 19]-0.03812 [ 4 2 17 6]-0.03471 [ 2 4 6 17]-0.03471 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03023 [ 5 5 19 21]-0.03023 [ 5 5 9 9]-0.02936 [ 2 2 7 7]-0.02673 [ 4 4 12 6]-0.02622 [ 4 4 6 12]-0.02622 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2427146302. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130982959982 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365921761133 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011066486652 0.056165199920 0.059955107230 -38.745150140127 ------------------------------------------------------------ Mk-MRCC Energy -39.0231781807677 ------------------------------------------------------------ Eigenvector -0.977529539617337 0.210798480012350 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083607-0.0002600553 3 7 T2 AB 0.0000004585 0.0006205557 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130986906191 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62055568E-03. Largest element of DIIS residual : 0.29963446E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045109-0.0000985744 5 19 T2 AB 0.0000003716-0.0006101101 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365835902393 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61011005E-03. Largest element of DIIS residual : -0.47119593E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131030213752 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365826352762 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011113740422 0.056190674517 0.059091729000 -38.745054731755 ------------------------------------------------------------ Mk-MRCC Energy -39.0230575202965 ------------------------------------------------------------ Eigenvector -0.978147305831891 0.207913078217346 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019285-0.0000593389 2 7 T2 AB 0.0000001299 0.0001738895 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131034290439 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17388955E-03. Largest element of DIIS residual : 0.60354015E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039901-0.0001295524 2 6 T2 AB 0.0000001578-0.0002945469 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365904516812 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29454694E-03. Largest element of DIIS residual : -0.14287785E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052017233 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366028127237 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011135543903 0.056174506033 0.058881846952 -38.745256506230 ------------------------------------------------------------ Mk-MRCC Energy -39.0230427521103 ------------------------------------------------------------ Eigenvector -0.978264501649646 0.207360952959252 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006875 0.0000164073 3 9 T2 AB 0.0000000314 0.0000237962 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131048803065 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23796221E-04. Largest element of DIIS residual : 0.17440027E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006367 0.0000145308 2 6 T2 AB 0.0000000489-0.0000886228 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366025651601 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88622802E-04. Largest element of DIIS residual : -0.35450822E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052485757 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366028585059 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136012427 0.056173975002 0.058849561117 -38.745256964052 ------------------------------------------------------------ Mk-MRCC Energy -39.0230368516270 ------------------------------------------------------------ Eigenvector -0.978286598617101 0.207256678942280 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004564 0.0000145025 3 7 T2 AB 0.0000000104 0.0000167763 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050695639 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16776257E-04. Largest element of DIIS residual : 0.15599309E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003557 0.0000101822 2 6 T2 AB 0.0000000115-0.0000174643 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366021299715 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17464260E-04. Largest element of DIIS residual : 0.55955615E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051321113 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366013058840 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134847783 0.056175916354 0.058843891294 -38.745241437834 ------------------------------------------------------------ Mk-MRCC Energy -39.0230343919105 ------------------------------------------------------------ Eigenvector -0.978292623304663 0.207228239358637 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002572 0.0000080978 3 7 T2 AB 0.0000000047 0.0000075992 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050851519 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80977958E-05. Largest element of DIIS residual : 0.53541511E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176525749. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04824 [ 2 3 15 15] 0.04824 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368316351. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001196 0.0000025770 5 19 T2 AB 0.0000000027-0.0000023778 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366013227301 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25770368E-05. Largest element of DIIS residual : -0.30268376E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908206201. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04390 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424639370. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050808660 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366012517296 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134335330 0.056176001580 0.058840053958 -38.745240896289 ------------------------------------------------------------ Mk-MRCC Energy -39.0230331514515 ------------------------------------------------------------ Eigenvector -0.978295257191177 0.207215804795987 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000995 0.0000029529 3 7 T2 AB 0.0000000019 0.0000040391 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050757041 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40390638E-05. Largest element of DIIS residual : 0.24150157E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021252 2 6 T2 AB 0.0000000010 0.0000008532 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366013355077 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21251715E-05. Largest element of DIIS residual : -0.87491763E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050709929 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014608930 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134236599 0.056175810210 0.058838613098 -38.745242987924 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328244098 ------------------------------------------------------------ Eigenvector -0.978295920093560 0.207212675114953 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000007401 3 7 T2 AB 0.0000000006 0.0000010416 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050748644 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10415804E-05. Largest element of DIIS residual : -0.39778686E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003621 2 6 T2 AB 0.0000000002-0.0000002091 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014780951 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36207633E-06. Largest element of DIIS residual : -0.22184457E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050738322 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015029563 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134264992 0.056175771419 0.058838433576 -38.745243408557 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328262225 ------------------------------------------------------------ Eigenvector -0.978295984924652 0.207212369033088 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000511 5 19 T2 AB 0.0000000003 0.0000004778 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050719556 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47784593E-06. Largest element of DIIS residual : 0.28826140E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000238 5 20 T2 AB 0.0000000000 0.0000000499 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015041480 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.49940866E-07. Largest element of DIIS residual : 0.38884309E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050717513 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015065474 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134244183 0.056175768982 0.058838527055 -38.745243444468 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328253752 ------------------------------------------------------------ Eigenvector -0.978295912631392 0.207212710345459 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000457 2 7 T2 AB 0.0000000001 0.0000001896 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050703489 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18963164E-06. Largest element of DIIS residual : 0.12422597E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000154 2 7 T2 AB 0.0000000000 0.0000000212 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015064684 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21161572E-07. Largest element of DIIS residual : 0.16430287E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050693641 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015066129 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134220311 0.056175769567 0.058838652400 -38.745243445122 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328269363 ------------------------------------------------------------ Eigenvector -0.978295823283881 0.207213132173891 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000738 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050686443 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73831959E-07. Largest element of DIIS residual : -0.60699180E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176534559. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368306124. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000067 2 6 T2 AB 0.0000000000 0.0000000076 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015063622 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76234693E-08. Largest element of DIIS residual : 0.61628803E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908266048. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424640291. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050679701 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015062701 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134206371 0.056175770037 0.058838729193 -38.745243441695 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328284151 ------------------------------------------------------------ Eigenvector -0.978295769202642 0.207213387502378 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000056 2 9 T2 AB 0.0000000000-0.0000000345 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050677412 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34549026E-07. Largest element of DIIS residual : -0.17116749E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015060828 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.38799970E-08. Largest element of DIIS residual : 0.25189739E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050672897 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015059008 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134199567 0.056175770462 0.058838773109 -38.745243438002 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328303418 ------------------------------------------------------------ Eigenvector -0.978295738699868 0.207213531512014 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000073 3 7 T2 AB 0.0000000000-0.0000000131 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050673256 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13091874E-07. Largest element of DIIS residual : -0.10634292E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015058170 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15343680E-08. Largest element of DIIS residual : 0.13670021E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050672405 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015057814 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134199075 0.056175770622 0.058838784829 -38.745243436808 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328321260 ------------------------------------------------------------ Eigenvector -0.978295730783631 0.207213568886118 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000056 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050672407 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55708484E-08. Largest element of DIIS residual : 0.37463685E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015057107 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13411638E-08. Largest element of DIIS residual : 0.13031986E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050672115 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015056919 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134198786 0.056175770739 0.058838789856 -38.745243435912 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328328098 ------------------------------------------------------------ Eigenvector -0.978295727433556 0.207213584702474 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050672140 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35677280E-08. Largest element of DIIS residual : 0.23415183E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366015056505 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.81689994E-09. Largest element of DIIS residual : 0.38131012E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050672142 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015056056 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134198812 0.056175770837 0.058838791168 -38.745243435050 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330740 ------------------------------------------------------------ Eigenvector -0.978295726667148 0.207213588320836 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050672037 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10640310E-08. Largest element of DIIS residual : 0.57076992E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176534692. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368305407. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366015055932 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25913177E-09. Largest element of DIIS residual : 0.11919210E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908265914. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424640249. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050672010 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015055850 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134198680 0.056175770857 0.058838791751 -38.745243434844 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330560 ------------------------------------------------------------ Eigenvector -0.978295726279265 0.207213590152105 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050671963 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37508675E-09. Largest element of DIIS residual : -0.23968792E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366015055799 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.97280572E-10. Largest element of DIIS residual : -0.45420677E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050671937 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015055731 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134198607 0.056175770867 0.058838791997 -38.745243434724 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330311 ------------------------------------------------------------ Eigenvector -0.978295726118151 0.207213590912759 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050671920 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12622448E-09. Largest element of DIIS residual : -0.80119664E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366015055733 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30587019E-10. Largest element of DIIS residual : -0.10389519E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050671907 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366015055738 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134198577 0.056175770866 0.058838792111 -38.745243434731 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330245 ------------------------------------------------------------ Eigenvector -0.978295726034893 0.207213591305835 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050671901 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.66159349E-10. Largest element of DIIS residual : -0.54454097E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 0.0000000000000355 -38.902134317314 2 -0.0977004703955799 -38.999834787710 3 -0.1178149979059384 -39.019949315220 4 -0.1207105329044680 -39.022844850219 5 -0.1211489810996440 -39.023283298414 6 -0.1210438634536501 -39.023178180768 7 -0.1209232029824037 -39.023057520296 8 -0.1209084347962772 -39.023042752110 9 -0.1209025343129611 -39.023036851627 10 -0.1209000745964062 -39.023034391910 11 -0.1208988341373853 -39.023033151451 12 -0.1208985070957596 -39.023032824410 13 -0.1208985089084109 -39.023032826222 14 -0.1208985080610887 -39.023032825375 15 -0.1208985096222435 -39.023032826936 16 -0.1208985111010321 -39.023032828415 17 -0.1208985130277114 -39.023032830342 18 -0.1208985148119623 -39.023032832126 19 -0.1208985154957034 -39.023032832810 20 -0.1208985157599045 -39.023032833074 21 -0.1208985157419562 -39.023032833056 22 -0.1208985157170304 -39.023032833031 23 -0.1208985157104721 -39.023032833025 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90213431731407 Mk-MRCCSD Correlation Energy : -0.12089851571047 Total Mk-MRCCSD Energy : -39.02303283302454 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1700 seconds. 10.79 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130656581961 a.u. The total correlation energy is -0.131054529165 a.u. Pseudoenergy for determinant 1: -39.01113805583505 Determinant 2 The total correlation energy is -0.130654485222 a.u. The total correlation energy is -0.364735813981 a.u. Pseudoenergy for determinant 2: -38.74396419297494 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148980998896 a.u. Pseudoenergy for determinant 1: -39.02906452556621 Convergence information after 1 iterations: Largest element of residual vector : -0.19488343E+00. Largest element of DIIS residual : -0.19488343E+00. The total correlation energy is -0.680546766036 a.u. Pseudoenergy for determinant 2: -39.05977514502927 Convergence information after 1 iterations: Largest element of residual vector : -0.32639924E+01. Largest element of DIIS residual : -0.32639924E+01. The total correlation energy is -0.142326785400 a.u. Pseudoenergy for determinant 1: -39.02241031207025 Convergence information after 2 iterations: Largest element of residual vector : -0.19515212E-01. Largest element of DIIS residual : -0.18546938E-01. The total correlation energy is -0.602940139824 a.u. Pseudoenergy for determinant 2: -38.98216851881785 Convergence information after 2 iterations: Largest element of residual vector : -0.25449987E+00. Largest element of DIIS residual : 0.13712168E+00. The total correlation energy is -0.141319607482 a.u. Pseudoenergy for determinant 1: -39.02140313415176 Convergence information after 3 iterations: Largest element of residual vector : -0.98929976E-02. Largest element of DIIS residual : -0.61519967E-02. The total correlation energy is -0.651442591891 a.u. Pseudoenergy for determinant 2: -39.03067097088511 Convergence information after 3 iterations: Largest element of residual vector : -0.55622965E+00. Largest element of DIIS residual : -0.39004698E-01. The total correlation energy is -0.140547641935 a.u. Pseudoenergy for determinant 1: -39.02063116860485 Convergence information after 4 iterations: Largest element of residual vector : -0.64512164E-02. Largest element of DIIS residual : -0.41056660E-02. The total correlation energy is -0.638367962751 a.u. Pseudoenergy for determinant 2: -39.01759634174434 Convergence information after 4 iterations: Largest element of residual vector : 0.64031233E-01. Largest element of DIIS residual : 0.89441081E-02. The total correlation energy is -0.140055155687 a.u. Pseudoenergy for determinant 1: -39.02013868235713 Convergence information after 5 iterations: Largest element of residual vector : -0.26599591E-02. Largest element of DIIS residual : -0.19080428E-02. The total correlation energy is -0.642098205447 a.u. Pseudoenergy for determinant 2: -39.02132658444031 Convergence information after 5 iterations: Largest element of residual vector : -0.19068737E-01. Largest element of DIIS residual : 0.37431091E-02. The total correlation energy is -0.139839028569 a.u. Pseudoenergy for determinant 1: -39.01992255523946 Convergence information after 6 iterations: Largest element of residual vector : -0.58727884E-03. Largest element of DIIS residual : -0.32858781E-03. The total correlation energy is -0.641990529133 a.u. Pseudoenergy for determinant 2: -39.02121890812636 Convergence information after 6 iterations: Largest element of residual vector : -0.11358446E-01. Largest element of DIIS residual : 0.79799373E-03. The total correlation energy is -0.139829147527 a.u. Pseudoenergy for determinant 1: -39.01991267419752 Convergence information after 7 iterations: Largest element of residual vector : -0.25472324E-03. Largest element of DIIS residual : 0.14619522E-03. The total correlation energy is -0.642033549490 a.u. Pseudoenergy for determinant 2: -39.02126192848350 Convergence information after 7 iterations: Largest element of residual vector : -0.45699675E-02. Largest element of DIIS residual : 0.14988225E-03. The total correlation energy is -0.139832442243 a.u. Pseudoenergy for determinant 1: -39.01991596891332 Convergence information after 8 iterations: Largest element of residual vector : 0.99916306E-04. Largest element of DIIS residual : 0.68584821E-04. The total correlation energy is -0.642029954685 a.u. Pseudoenergy for determinant 2: -39.02125833367819 Convergence information after 8 iterations: Largest element of residual vector : -0.71077032E-03. Largest element of DIIS residual : 0.29707078E-04. The total correlation energy is -0.139833181887 a.u. Pseudoenergy for determinant 1: -39.01991670855750 Convergence information after 9 iterations: Largest element of residual vector : 0.45966393E-04. Largest element of DIIS residual : 0.19113456E-04. The total correlation energy is -0.642025111975 a.u. Pseudoenergy for determinant 2: -39.02125349096872 Convergence information after 9 iterations: Largest element of residual vector : 0.16378651E-03. Largest element of DIIS residual : 0.11548329E-04. The total correlation energy is -0.139831553243 a.u. Pseudoenergy for determinant 1: -39.01991507991282 Convergence information after 10 iterations: Largest element of residual vector : 0.11684400E-04. Largest element of DIIS residual : 0.46397988E-05. The total correlation energy is -0.642026326699 a.u. Pseudoenergy for determinant 2: -39.02125470569258 Convergence information after 10 iterations: Largest element of residual vector : -0.45521070E-04. Largest element of DIIS residual : 0.36867057E-05. The total correlation energy is -0.139830839090 a.u. Pseudoenergy for determinant 1: -39.01991436575969 Convergence information after 11 iterations: Largest element of residual vector : 0.27533268E-05. Largest element of DIIS residual : 0.18929378E-05. The total correlation energy is -0.642026130900 a.u. Pseudoenergy for determinant 2: -39.02125450989396 Convergence information after 11 iterations: Largest element of residual vector : 0.39949344E-05. Largest element of DIIS residual : -0.81320391E-06. The total correlation energy is -0.139830740581 a.u. Pseudoenergy for determinant 1: -39.01991426725064 Convergence information after 12 iterations: Largest element of residual vector : 0.16985445E-05. Largest element of DIIS residual : 0.17030107E-05. The total correlation energy is -0.642025923735 a.u. Pseudoenergy for determinant 2: -39.02125430272890 Convergence information after 12 iterations: Largest element of residual vector : 0.27486642E-05. Largest element of DIIS residual : -0.28391256E-06. The total correlation energy is -0.139830818133 a.u. Pseudoenergy for determinant 1: -39.01991434480297 Convergence information after 13 iterations: Largest element of residual vector : 0.12152635E-05. Largest element of DIIS residual : 0.88141425E-06. The total correlation energy is -0.642025947822 a.u. Pseudoenergy for determinant 2: -39.02125432681520 Convergence information after 13 iterations: Largest element of residual vector : -0.21803089E-06. Largest element of DIIS residual : -0.13462811E-06. The total correlation energy is -0.139830885272 a.u. Pseudoenergy for determinant 1: -39.01991441194243 Convergence information after 14 iterations: Largest element of residual vector : 0.59878251E-06. Largest element of DIIS residual : 0.30710811E-06. The total correlation energy is -0.642025973468 a.u. Pseudoenergy for determinant 2: -39.02125435246191 Convergence information after 14 iterations: Largest element of residual vector : -0.20695145E-06. Largest element of DIIS residual : -0.46322685E-07. The total correlation energy is -0.139830920904 a.u. Pseudoenergy for determinant 1: -39.01991444757383 Convergence information after 15 iterations: Largest element of residual vector : 0.21712109E-06. Largest element of DIIS residual : 0.14639735E-06. The total correlation energy is -0.642026032487 a.u. Pseudoenergy for determinant 2: -39.02125441148016 Convergence information after 15 iterations: Largest element of residual vector : -0.28948295E-06. Largest element of DIIS residual : -0.39930995E-07. The total correlation energy is -0.139830920076 a.u. Pseudoenergy for determinant 1: -39.01991444674567 Convergence information after 16 iterations: Largest element of residual vector : -0.79925383E-07. Largest element of DIIS residual : -0.72716544E-07. The total correlation energy is -0.642026029451 a.u. Pseudoenergy for determinant 2: -39.02125440844503 Convergence information after 16 iterations: Largest element of residual vector : 0.18623930E-06. Largest element of DIIS residual : -0.14811949E-07. The total correlation energy is -0.139830918954 a.u. Pseudoenergy for determinant 1: -39.01991444562405 Convergence information after 17 iterations: Largest element of residual vector : -0.43431231E-07. Largest element of DIIS residual : -0.23859619E-07. The total correlation energy is -0.642026026473 a.u. Pseudoenergy for determinant 2: -39.02125440546691 Convergence information after 17 iterations: Largest element of residual vector : 0.11005083E-06. Largest element of DIIS residual : -0.13209636E-07. The total correlation energy is -0.139830920608 a.u. Pseudoenergy for determinant 1: -39.01991444727798 Convergence information after 18 iterations: Largest element of residual vector : -0.20504792E-07. Largest element of DIIS residual : -0.11067993E-07. The total correlation energy is -0.642026026575 a.u. Pseudoenergy for determinant 2: -39.02125440556897 Convergence information after 18 iterations: Largest element of residual vector : 0.58233729E-07. Largest element of DIIS residual : 0.14375322E-08. The total correlation energy is -0.139830921882 a.u. Pseudoenergy for determinant 1: -39.01991444855221 Convergence information after 19 iterations: Largest element of residual vector : -0.68050590E-08. Largest element of DIIS residual : -0.30905680E-08. The total correlation energy is -0.642026028176 a.u. Pseudoenergy for determinant 2: -39.02125440716990 Convergence information after 19 iterations: Largest element of residual vector : 0.49094799E-08. Largest element of DIIS residual : -0.45961752E-09. The total correlation energy is -0.139830922260 a.u. Pseudoenergy for determinant 1: -39.01991444892982 Convergence information after 20 iterations: Largest element of residual vector : -0.32976846E-08. Largest element of DIIS residual : -0.24001150E-08. The total correlation energy is -0.642026028560 a.u. Pseudoenergy for determinant 2: -39.02125440755363 Convergence information after 20 iterations: Largest element of residual vector : -0.19097461E-08. Largest element of DIIS residual : 0.13899307E-09. The total correlation energy is -0.139830922251 a.u. Pseudoenergy for determinant 1: -39.01991444892121 Convergence information after 21 iterations: Largest element of residual vector : -0.17367673E-08. Largest element of DIIS residual : -0.14397026E-08. The total correlation energy is -0.642026028637 a.u. Pseudoenergy for determinant 2: -39.02125440763043 Convergence information after 21 iterations: Largest element of residual vector : -0.45246296E-09. Largest element of DIIS residual : -0.32948196E-10. The total correlation energy is -0.139830922175 a.u. Pseudoenergy for determinant 1: -39.01991444884507 Convergence information after 22 iterations: Largest element of residual vector : -0.94491777E-09. Largest element of DIIS residual : -0.41092933E-09. The total correlation energy is -0.642026028591 a.u. Pseudoenergy for determinant 2: -39.02125440758481 Convergence information after 22 iterations: Largest element of residual vector : 0.66798922E-09. Largest element of DIIS residual : -0.44092403E-10. The total correlation energy is -0.139830922113 a.u. Pseudoenergy for determinant 1: -39.01991444878331 Convergence information after 23 iterations: Largest element of residual vector : -0.33908282E-09. Largest element of DIIS residual : -0.33569739E-09. The total correlation energy is -0.642026028515 a.u. Pseudoenergy for determinant 2: -39.02125440750820 Convergence information after 23 iterations: Largest element of residual vector : 0.97647224E-09. Largest element of DIIS residual : -0.39169752E-10. The total correlation energy is -0.139830922108 a.u. Pseudoenergy for determinant 1: -39.01991444877770 Convergence information after 24 iterations: Largest element of residual vector : -0.16383905E-09. Largest element of DIIS residual : 0.13604854E-09. The total correlation energy is -0.642026028490 a.u. Pseudoenergy for determinant 2: -39.02125440748341 Convergence information after 24 iterations: Largest element of residual vector : 0.15568924E-08. Largest element of DIIS residual : -0.21170853E-10. The total correlation energy is -0.139830922108 a.u. Pseudoenergy for determinant 1: -39.01991444877838 Convergence information after 25 iterations: Largest element of residual vector : -0.78156440E-10. Largest element of DIIS residual : 0.45283965E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.642026028503 a.u. Pseudoenergy for determinant 2: -39.02125440749678 Convergence information after 25 iterations: Largest element of residual vector : 0.69077188E-09. Largest element of DIIS residual : 0.20826246E-10. The total correlation energy is -0.139830922106 a.u. Pseudoenergy for determinant 1: -39.01991444877616 Convergence information after 26 iterations: Largest element of residual vector : 0.49765202E-10. Largest element of DIIS residual : 0.33378457E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.642026028507 a.u. Pseudoenergy for determinant 2: -39.02125440750064 Convergence information after 26 iterations: Largest element of residual vector : 0.39775028E-09. Largest element of DIIS residual : -0.12452386E-10. The total correlation energy is -0.139830922104 a.u. Pseudoenergy for determinant 1: -39.01991444877397 Convergence information after 27 iterations: Largest element of residual vector : 0.16142074E-10. Largest element of DIIS residual : 0.63578195E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.642026028516 a.u. Pseudoenergy for determinant 2: -39.02125440750946 Convergence information after 27 iterations: Largest element of residual vector : -0.72795103E-10. Largest element of DIIS residual : 0.51009072E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.531413069979 a.u. @CHECKOUT-I, Total execution time : 0.2100 seconds. 6.67 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5552424951 H #2 y 0.6988699172 H #2 z 0.5552424951 C #1 0.0000000000 0.0000000000 -0.5552424951 H #2 1 0.0000000000 0.3494349586 0.2776212476 H #2 2 0.0000000000 -0.3494349586 0.2776212476 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7598559739 H #2 y -6.0385570473 H #2 z -4.7598559739 C #1 0.0000000000 0.0000000000 4.7598559739 H #2 1 0.0000000000 -3.0192785236 -2.3799279869 H #2 2 0.0000000000 3.0192785236 -2.3799279869 Reorthonormalization gradient ----------------------------- C #1 z -0.2899102183 H #2 y 0.3207435503 H #2 z 0.2899102183 C #1 0.0000000000 0.0000000000 -0.2899102183 H #2 1 0.0000000000 0.1603717752 0.1449551091 H #2 2 0.0000000000 -0.1603717752 0.1449551091 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47423520 1.20538586 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.00 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2178858240 H #2 y 2.7711989734 H #2 z 2.2178858240 C #1 0.0000000000 0.0000000000 -2.2178858240 H #2 1 0.0000000000 1.3855994867 1.1089429120 H #2 2 0.0000000000 -1.3855994867 1.1089429120 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0134479000 H #2 y -0.0144169544 H #2 z -0.0134479000 C #1 0.0000000000 0.0000000000 0.0134479000 H #2 1 0.0000000000 -0.0072084772 -0.0067239500 H #2 2 0.0000000000 0.0072084772 -0.0067239500 Molecular gradient norm 0.239E-01 Total dipole moment ------------------- au Debye z -0.67326980 -1.71128143 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0600 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.23 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5176821986 H #2 y 0.6622473173 H #2 z 0.5176821986 C #1 0.0000000000 0.0000000000 -0.5176821986 H #2 1 0.0000000000 0.3311236586 0.2588410993 H #2 2 0.0000000000 -0.3311236586 0.2588410993 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5478591500 H #2 y -5.8662936069 H #2 z -4.5478591500 C #1 0.0000000000 0.0000000000 4.5478591500 H #2 1 0.0000000000 -2.9331468034 -2.2739295750 H #2 2 0.0000000000 2.9331468034 -2.2739295750 Reorthonormalization gradient ----------------------------- C #1 z -0.0408355586 H #2 y 0.0429651046 H #2 z 0.0408355586 C #1 0.0000000000 0.0000000000 -0.0408355586 H #2 1 0.0000000000 0.0214825523 0.0204177793 H #2 2 0.0000000000 -0.0214825523 0.0204177793 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42698046 1.08527628 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0774724404 H #2 y 2.6630395380 H #2 z 2.0774724404 C #1 0.0000000000 0.0000000000 -2.0774724404 H #2 1 0.0000000000 1.3315197690 1.0387362202 H #2 2 0.0000000000 -1.3315197690 1.0387362202 Kinetic energy integral gradient -------------------------------- C #1 z -0.5964516559 H #2 y 0.5754363519 H #2 z 0.5964516559 C #1 0.0000000000 0.0000000000 -0.5964516559 H #2 1 0.0000000000 0.2877181759 0.2982258280 H #2 2 0.0000000000 -0.2877181759 0.2982258280 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6947095197 H #2 y -5.8011584409 H #2 z -5.6947095197 C #1 0.0000000000 0.0000000000 5.6947095197 H #2 1 0.0000000000 -2.9005792204 -2.8473547599 H #2 2 0.0000000000 2.9005792204 -2.8473547599 Reorthonormalization gradient ----------------------------- C #1 z -0.0408355586 H #2 y 0.0429651046 H #2 z 0.0408355586 C #1 0.0000000000 0.0000000000 -0.0408355586 H #2 1 0.0000000000 0.0214825523 0.0204177793 H #2 2 0.0000000000 -0.0214825523 0.0204177793 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.62180973 4.12222987 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9806055127 H #2 y 2.7203581757 H #2 z 2.9806055127 C #1 0.0000000000 0.0000000000 -2.9806055127 H #2 1 0.0000000000 1.3601790878 1.4903027564 H #2 2 0.0000000000 -1.3601790878 1.4903027564 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z 0.0000026357 H #2 y -0.0000051202 H #2 z -0.0000026357 C #1 0.0000000000 0.0000000000 0.0000026357 H #2 1 0.0000000000 -0.0000025601 -0.0000013178 H #2 2 0.0000000000 0.0000025601 -0.0000013178 Molecular gradient norm 0.633E-05 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663874936 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.14 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 6. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 -2.701903068117889E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12749 0.0000028 [R ] 2.12749 0.0000028 [A ] 1.76573 0.0000013 5 -1 0 **** Hessian from cycle 5 read. BFGS update using last two gradients and previous step. Optimization cycle 6. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.313707 0.034086 A 0.034086 0.159952 The eigenvectors of the Hessian matrix: 1 2 R 0.207157 0.978308 A -0.978308 0.207157 The eigenvalues of the Hessian matrix: 0.15273 0.32092 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00001. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000028146 -0.0000045241 1.1258168475 1.1258123234 A 0.0000012923 -0.0003152738 101.1691623617 101.1688470879 -------------------------------------------------------------------------- Minimum force: 0.000001292 / RMS force: 0.000002190 Updating structure... Rotational constants (in cm-1): 7.0046859920 11.0556396416 19.1168033083 Rotational constants (in MHz): 209995.2325260791 331439.7847257190 573107.4255801593 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19426740 H 1 0.00000000 -1.64360604 -1.15655431 H 1 0.00000000 1.64360604 -1.15655431 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12581 0.00000 H [ 3] 1.12581 1.73952 0.00000 Rotational constants (in cm-1): 7.0046859920 19.1168033083 11.0556396416 Rotational constants (in MHz): 209995.2325260792 573107.4255801596 331439.7847257192 There are 24 basis functions. 0.16 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.194267397760895 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.643606043330835 -1.156554308621007 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 : 5.9446920882 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758141464761 -34.7027795832803 Current expansion coefficients: c1= 0.9763438 c2=-0.2162238 1 -35.095053508011617 0.1117388670D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8978126358433 -37.3808646484107 Current expansion coefficients: c1= 0.0122953 c2=-0.9999244 2 -37.380937695561443 0.1068810762D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4293131806717 -38.3392674541568 Current expansion coefficients: c1= 0.9208026 c2=-0.3900290 3 -38.449001145622709 0.2737447943D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563702425601 -38.6082331887719 Current expansion coefficients: c1= 0.9754306 c2=-0.2203067 4 -38.869708316101566 0.2261770807D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787261072954 -38.4893577699718 Current expansion coefficients: c1= 0.9747460 c2=-0.2233167 5 -38.900295368292674 0.2819392542D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793731950812 -38.4075115139596 Current expansion coefficients: c1= 0.9784338 c2=-0.2065607 6 -38.901384594938662 0.6214422135D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798692210873 -38.3767956894891 Current expansion coefficients: c1= 0.9798708 c2=-0.1996326 7 -38.901654753681932 0.3924030702D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800052292330 -38.3623272475743 Current expansion coefficients: c1= 0.9801801 c2=-0.1981086 8 -38.902053178410831 0.1939782598D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800515201874 -38.3808727089362 Current expansion coefficients: c1= 0.9794961 c2=-0.2014631 9 -38.902101814627862 0.3656934944D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800469929144 -38.3755211890705 Current expansion coefficients: c1= 0.9796702 c2=-0.2006149 10 -38.902129825700406 0.3858653104D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800799298548 -38.3804903068998 Current expansion coefficients: c1= 0.9795089 c2=-0.2014008 11 -38.902133505079014 0.3708668159D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800822890324 -38.3793495745193 Current expansion coefficients: c1= 0.9795536 c2=-0.2011835 12 -38.902134456202894 0.8331723534D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800833807610 -38.3792391561244 Current expansion coefficients: c1= 0.9795587 c2=-0.2011584 13 -38.902134476534613 0.1252950524D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836291244 -38.3792367410523 Current expansion coefficients: c1= 0.9795590 c2=-0.2011569 14 -38.902134478219288 0.4004837529D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836795381 -38.3792286953160 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 15 -38.902134478265324 0.5274829859D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836976854 -38.3792290319951 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 16 -38.902134478274824 0.1906090554D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836979633 -38.3792287962708 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 17 -38.902134478275158 0.3460925471D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836992198 -38.3792289019117 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 18 -38.902134478275300 0.2864322034D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836991702 -38.3792288874148 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 19 -38.902134478275315 0.4039494321D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836990849 -38.3792288887379 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 20 -38.902134478275279 0.1119104858D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836990803 -38.3792288893520 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 21 -38.902134478275080 0.1648793378D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836990773 -38.3792288894990 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 22 -38.902134478275144 0.3092085866D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836990768 -38.3792288894914 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 23 -38.902134478275087 0.1513537722D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 7.99999999999995 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2909311962 -307.2418624608 A1 A1 (1) 2 2 -0.8005938398 -21.7852662582 A1 A1 (1) 3 16 -0.5489874631 -14.9387085707 B2 B2 (3) 4 3 -0.4541490469 -12.3580240275 A1 A1 (1) 5 12 0.1857305647 5.0539856830 B1 B1 (2) 6 4 0.1961330313 5.3370511941 A1 A1 (1) 7 17 0.2597884660 7.0692036602 B2 B2 (3) 8 18 0.5865304016 15.9603038791 B2 B2 (3) 9 13 0.6833370511 18.5945467756 B1 B1 (2) 10 5 0.6952745780 18.9193834007 A1 A1 (1) 11 6 0.7807710682 21.2458612119 A1 A1 (1) 12 19 0.8578549608 23.3434206008 B2 B2 (3) 13 7 1.0085159708 27.4431151687 A1 A1 (1) 14 8 1.1987810979 32.6204925705 A1 A1 (1) 15 14 1.2153093788 33.0702499653 B1 B1 (2) 16 23 1.2166336705 33.1062857764 A2 A2 (4) 17 9 1.7393327856 47.3296520186 A1 A1 (1) 18 20 1.7585930978 47.8537517678 B2 B2 (3) 19 21 1.9199288170 52.2439199443 B2 B2 (3) 20 24 1.9982554382 54.3752956983 A2 A2 (4) 21 15 2.0095218737 54.6818709992 B1 B1 (2) 22 10 2.2937145371 62.4151466405 A1 A1 (1) 23 11 2.6232177587 71.3813852741 A1 A1 (1) 24 22 2.7230624807 74.0982983270 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.03 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2909312 1 14 2.6232178 1 2 -0.8005938 1 15 0.1857306 2 3 -0.4541490 1 16 0.6833371 2 4 0.1857306 2 17 1.2153094 2 5 -0.5489875 3 18 2.0095219 2 6 -0.4541490 1 19 0.2597885 3 7 0.1961330 1 20 0.5865304 3 8 0.6952746 1 21 0.8578550 3 9 0.7807711 1 22 1.7585931 3 10 1.0085160 1 23 1.9199288 3 11 1.1987811 1 24 2.7230625 3 12 1.7393328 1 25 1.2166337 4 13 2.2937145 1 26 1.9982554 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62586 [ 4 4 6 9]-0.62586 [ 4 4 7 7]-0.37943 [ 4 4 16 15]-0.30109 [ 4 4 15 16]-0.30109 [ 4 4 8 6] 0.29194 [ 4 4 6 8] 0.29194 [ 4 3 16 6]-0.25972 [ 3 4 6 16]-0.25972 [ 5 5 6 6]-0.16936 [ 5 3 19 6]-0.12686 [ 3 5 6 19]-0.12686 [ 5 4 19 15]-0.12102 [ 4 5 15 19]-0.12102 [ 3 3 8 6]-0.10799 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3467606013. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.08 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880083699077 0.107380052524 0.107380052524 -38.379228889481 ------------------------------------------------------------ Mk-MRCC Energy -38.9021344782751 ------------------------------------------------------------ Eigenvector -0.979559398523214 0.201155126121210 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106372-0.0065774987 3 8 T2 AB 0.0000583196-0.0311397528 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105443344048 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31139753E-01. Largest element of DIIS residual : -0.31139753E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056290897-0.1481467408 2 6 T2 AB 0.0000600569-0.0401716505 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247399574924 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14814674E+00. Largest element of DIIS residual : -0.14814674E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105443344048 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247399574924 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985527043124 0.071268774827 0.074924382159 -38.626628464406 ------------------------------------------------------------ Mk-MRCC Energy -38.9998348604031 ------------------------------------------------------------ Eigenvector -0.980437389959531 0.196831207813556 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002338679-0.0038581379 2 12 T2 AB 0.0000139103 0.0082525795 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123253281087 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82525795E-02. Largest element of DIIS residual : 0.55174713E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021010922-0.0647873305 2 6 T2 AB 0.0000173109-0.0111935532 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306533260767 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64787330E-01. Largest element of DIIS residual : -0.42329492E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127049341458 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322478520002 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007133040535 0.061037745735 0.066822381520 -38.701707409484 ------------------------------------------------------------ Mk-MRCC Energy -39.0199493510219 ------------------------------------------------------------ Eigenvector -0.978658708030257 0.205492416396683 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567684-0.0011051295 2 12 T2 AB 0.0000043303 0.0051174625 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128968722504 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51174625E-02. Largest element of DIIS residual : 0.44592835E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009967574-0.0354838052 2 6 T2 AB 0.0000071925-0.0075127056 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338878232283 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35483805E-01. Largest element of DIIS residual : -0.24086915E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130288412827 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351521525953 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372111904 0.057658320513 0.063186364620 -38.730750415434 ------------------------------------------------------------ Mk-MRCC Energy -39.0228448574913 ------------------------------------------------------------ Eigenvector -0.977392865500352 0.211431280724991 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263230-0.0007356086 3 7 T2 AB 0.0000018118 0.0026101465 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130395479320 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26101465E-02. Largest element of DIIS residual : 0.17654338E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876350-0.0141359587 2 6 T2 AB 0.0000034832-0.0032429297 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.355611252045 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14135959E-01. Largest element of DIIS residual : -0.27937549E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130840511593 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364634923556 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010924210670 0.056341131093 0.061293933357 -38.743863813037 ------------------------------------------------------------ Mk-MRCC Energy -39.0232832970343 ------------------------------------------------------------ Eigenvector -0.976775117739618 0.214267051514588 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145812-0.0003968877 3 7 T2 AB 0.0000009361 0.0014628988 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130857102387 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14628988E-02. Largest element of DIIS residual : 0.79088875E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00782 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00493 [ 5 23 ] 0.00450 [ 2 7 ] 0.00445 [ 5 20 ] 0.00293 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 9 ] 0.00189 [ 3 11 ]-0.00169 [ 2 10 ]-0.00150 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179989574. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04555 [ 2 3 15 15] 0.04555 [ 3 3 8 8]-0.04113 [ 5 5 19 19]-0.03743 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03259 [ 5 5 21 19]-0.02985 [ 5 5 19 21]-0.02985 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02818 [ 2 2 7 7]-0.02797 [ 3 3 17 15] 0.02767 [ 3 3 15 17] 0.02767 [ 2 2 17 17]-0.02628 [ 3 3 19 19]-0.02614 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2358256796. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000583696-0.0018455506 2 6 T2 AB 0.0000011232-0.0012145428 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365109905810 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18455506E-02. Largest element of DIIS residual : -0.92080609E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32540 [ 4 17 ] 0.16482 [ 4 16 ]-0.11846 [ 4 18 ] 0.05064 [ 5 20 ]-0.02772 [ 5 23 ] 0.02475 [ 2 7 ]-0.02012 [ 5 19 ] 0.01683 [ 5 21 ] 0.01320 [ 2 11 ] 0.01292 [ 2 9 ]-0.00960 [ 1 6 ] 0.00944 [ 2 10 ] 0.00682 [ 2 13 ]-0.00476 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903361039. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05728 [ 5 5 6 6]-0.04363 [ 5 5 19 19]-0.03812 [ 4 2 17 6]-0.03471 [ 2 4 6 17]-0.03471 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03023 [ 5 5 19 21]-0.03023 [ 5 5 9 9]-0.02936 [ 2 2 7 7]-0.02673 [ 4 4 12 6]-0.02622 [ 4 4 6 12]-0.02622 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2427139903. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130982793006 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365920986538 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011066492083 0.056165226808 0.059955098960 -38.745149876019 ------------------------------------------------------------ Mk-MRCC Energy -39.0231781789026 ------------------------------------------------------------ Eigenvector -0.977529586580047 0.210798262233451 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083605-0.0002600489 3 7 T2 AB 0.0000004585 0.0006205472 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130986739068 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62054723E-03. Largest element of DIIS residual : 0.29963234E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045109-0.0000985738 5 19 T2 AB 0.0000003716-0.0006100990 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365835129847 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61009896E-03. Largest element of DIIS residual : -0.47118749E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131030045737 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365825581985 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011113744814 0.056190700509 0.059091732976 -38.745054471466 ------------------------------------------------------------ Mk-MRCC Energy -39.0230575198535 ------------------------------------------------------------ Eigenvector -0.978147342509040 0.207912905666055 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019285-0.0000593375 2 7 T2 AB 0.0000001299 0.0001738874 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131034122313 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17388739E-03. Largest element of DIIS residual : 0.60353214E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039900-0.0001295486 2 6 T2 AB 0.0000001578-0.0002945412 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.365903744048 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29454125E-03. Largest element of DIIS residual : -0.14287509E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051848707 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027350676 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011135547784 0.056174532419 0.058881855492 -38.745256240158 ------------------------------------------------------------ Mk-MRCC Energy -39.0230427519144 ------------------------------------------------------------ Eigenvector -0.978264535809142 0.207360791805309 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006875 0.0000164068 3 9 T2 AB 0.0000000314 0.0000237957 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131048634587 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23795747E-04. Largest element of DIIS residual : 0.17439575E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006367 0.0000145306 2 6 T2 AB 0.0000000489-0.0000886210 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366024874875 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88620978E-04. Largest element of DIIS residual : -0.35449691E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052317198 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027808358 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136016275 0.056174001424 0.058849570521 -38.745256697839 ------------------------------------------------------------ Mk-MRCC Energy -39.0230368515718 ------------------------------------------------------------ Eigenvector -0.978286632166693 0.207256520582463 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004564 0.0000145020 3 7 T2 AB 0.0000000104 0.0000167767 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050527111 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16776711E-04. Largest element of DIIS residual : 0.15599641E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003557 0.0000101820 2 6 T2 AB 0.0000000115-0.0000174639 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366020523105 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17463877E-04. Largest element of DIIS residual : 0.55955430E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051152571 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366012282410 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134851648 0.056175942740 0.058843900856 -38.745241171892 ------------------------------------------------------------ Mk-MRCC Energy -39.0230343919065 ------------------------------------------------------------ Eigenvector -0.978292656696356 0.207228081721529 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002572 0.0000080975 3 7 T2 AB 0.0000000047 0.0000075995 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050682987 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80974911E-05. Largest element of DIIS residual : 0.53538851E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176524654. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04824 [ 2 3 15 15] 0.04824 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368309886. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001196 0.0000025770 5 19 T2 AB 0.0000000027-0.0000023777 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366012450862 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25769821E-05. Largest element of DIIS residual : -0.30267776E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908191974. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04390 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424632982. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050640128 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366011740856 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134339205 0.056176027965 0.058840063578 -38.745240630337 ------------------------------------------------------------ Mk-MRCC Energy -39.0230331514681 ------------------------------------------------------------ Eigenvector -0.978295290541705 0.207215647343342 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000995 0.0000029527 3 7 T2 AB 0.0000000019 0.0000040391 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050588513 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40391487E-05. Largest element of DIIS residual : 0.24150205E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021251 2 6 T2 AB 0.0000000010 0.0000008531 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366012578624 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21251181E-05. Largest element of DIIS residual : -0.87489690E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050541402 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366013832425 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134240479 0.056175836599 0.058838622745 -38.745242721907 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328244346 ------------------------------------------------------------ Eigenvector -0.978295953435614 0.207212517699832 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000007400 3 7 T2 AB 0.0000000006 0.0000010416 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050580117 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10415915E-05. Largest element of DIIS residual : -0.39779466E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003621 2 6 T2 AB 0.0000000002-0.0000002091 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014004449 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36208018E-06. Largest element of DIIS residual : -0.22184865E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050569795 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014253059 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134268872 0.056175797809 0.058838443233 -38.745243142540 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328262497 ------------------------------------------------------------ Eigenvector -0.978296018259493 0.207212211651782 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000511 5 19 T2 AB 0.0000000003 0.0000004778 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050551030 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47784632E-06. Largest element of DIIS residual : 0.28826048E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000238 5 20 T2 AB 0.0000000000 0.0000000499 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014264978 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.49937120E-07. Largest element of DIIS residual : 0.38880899E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050548986 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014288973 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134248063 0.056175795372 0.058838536714 -38.745243178454 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328254027 ------------------------------------------------------------ Eigenvector -0.978295945964360 0.207212552973264 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000457 2 7 T2 AB 0.0000000001 0.0000001896 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050534962 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18963067E-06. Largest element of DIIS residual : 0.12422351E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000154 2 7 T2 AB 0.0000000000 0.0000000212 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014288184 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21159652E-07. Largest element of DIIS residual : 0.16429153E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050525114 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289630 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134224191 0.056175795956 0.058838662061 -38.745243179111 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328269639 ------------------------------------------------------------ Eigenvector -0.978295856615300 0.207212974809343 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000738 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050517916 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73832103E-07. Largest element of DIIS residual : -0.60698294E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533463. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368299659. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000067 2 6 T2 AB 0.0000000000 0.0000000076 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014287123 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76229351E-08. Largest element of DIIS residual : 0.61625361E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908251819. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633903. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050511174 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014286203 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134210251 0.056175796426 0.058838738855 -38.745243175684 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328284429 ------------------------------------------------------------ Eigenvector -0.978295802533516 0.207213230140605 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000056 2 9 T2 AB 0.0000000000-0.0000000345 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050508885 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34548624E-07. Largest element of DIIS residual : -0.17116536E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014284330 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.38796344E-08. Largest element of DIIS residual : 0.25189402E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050504370 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014282511 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203447 0.056175796851 0.058838782771 -38.745243171992 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328303696 ------------------------------------------------------------ Eigenvector -0.978295772031126 0.207213374148541 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000073 3 7 T2 AB 0.0000000000-0.0000000131 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050504729 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13091452E-07. Largest element of DIIS residual : -0.10634029E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014281672 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15343687E-08. Largest element of DIIS residual : 0.13671351E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503878 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014281317 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202955 0.056175797011 0.058838794490 -38.745243170798 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328321539 ------------------------------------------------------------ Eigenvector -0.978295764115124 0.207213411521566 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000056 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503880 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55710922E-08. Largest element of DIIS residual : 0.37465164E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014280609 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13411418E-08. Largest element of DIIS residual : 0.13032970E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503589 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014280421 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202666 0.056175797128 0.058838799517 -38.745243169902 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328328376 ------------------------------------------------------------ Eigenvector -0.978295760765106 0.207213427337669 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503614 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35677976E-08. Largest element of DIIS residual : 0.23414533E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014280007 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.81694312E-09. Largest element of DIIS residual : 0.38131516E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503615 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014279558 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202692 0.056175797226 0.058838800829 -38.745243169040 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328331018 ------------------------------------------------------------ Eigenvector -0.978295759998694 0.207213430956051 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503510 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10639945E-08. Largest element of DIIS residual : 0.57076677E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533596. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368298941. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366014279435 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25914582E-09. Largest element of DIIS residual : 0.11919262E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908251686. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633861. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503483 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014279352 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202560 0.056175797246 0.058838801412 -38.745243168833 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330839 ------------------------------------------------------------ Eigenvector -0.978295759610823 0.207213432787265 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503436 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37505817E-09. Largest element of DIIS residual : -0.23967982E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014279301 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.97281794E-10. Largest element of DIIS residual : -0.45414413E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503410 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014279233 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202487 0.056175797256 0.058838801658 -38.745243168714 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330589 ------------------------------------------------------------ Eigenvector -0.978295759449717 0.207213433547878 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503393 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12622004E-09. Largest element of DIIS residual : -0.80116718E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014279236 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30585836E-10. Largest element of DIIS residual : -0.10387635E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050503380 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014279240 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202457 0.056175797255 0.058838801772 -38.745243168721 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330524 ------------------------------------------------------------ Eigenvector -0.978295759366463 0.207213433940938 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 2 3 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050503374 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.66157718E-10. Largest element of DIIS residual : -0.54452796E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 -0.0000000000000071 -38.902134478275 2 -0.0977003821280320 -38.999834860403 3 -0.1178148727468269 -39.019949351022 4 -0.1207103792162130 -39.022844857491 5 -0.1211488187592380 -39.023283297034 6 -0.1210437006274674 -39.023178178903 7 -0.1209230415784148 -39.023057519854 8 -0.1209082736392872 -39.023042751914 9 -0.1209023732967296 -39.023036851572 10 -0.1208999136313835 -39.023034391906 11 -0.1208986731930253 -39.023033151468 12 -0.1208983461594926 -39.023032824435 13 -0.1208983479746593 -39.023032826250 14 -0.1208983471276071 -39.023032825403 15 -0.1208983486888613 -39.023032826964 16 -0.1208983501677778 -39.023032828443 17 -0.1208983520945495 -39.023032830370 18 -0.1208983538788004 -39.023032832154 19 -0.1208983545625415 -39.023032832838 20 -0.1208983548267355 -39.023032833102 21 -0.1208983548087801 -39.023032833084 22 -0.1208983547838542 -39.023032833059 23 -0.1208983547772888 -39.023032833052 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90213447827509 Mk-MRCCSD Correlation Energy : -0.12089835477729 Total Mk-MRCCSD Energy : -39.02303283305238 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1700 seconds. 11.08 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130656413903 a.u. The total correlation energy is -0.131054360416 a.u. Pseudoenergy for determinant 1: -39.01113805949310 Determinant 2 The total correlation energy is -0.130654387196 a.u. The total correlation energy is -0.364735048724 a.u. Pseudoenergy for determinant 2: -38.74396393820507 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148980827627 a.u. Pseudoenergy for determinant 1: -39.02906452670404 Convergence information after 1 iterations: Largest element of residual vector : -0.19488336E+00. Largest element of DIIS residual : -0.19488336E+00. The total correlation energy is -0.680547438754 a.u. Pseudoenergy for determinant 2: -39.05977632823507 Convergence information after 1 iterations: Largest element of residual vector : -0.32640053E+01. Largest element of DIIS residual : -0.32640053E+01. The total correlation energy is -0.142326623210 a.u. Pseudoenergy for determinant 1: -39.02241032228675 Convergence information after 2 iterations: Largest element of residual vector : -0.19515165E-01. Largest element of DIIS residual : -0.18546895E-01. The total correlation energy is -0.602940069574 a.u. Pseudoenergy for determinant 2: -38.98216895905492 Convergence information after 2 iterations: Largest element of residual vector : -0.25449691E+00. Largest element of DIIS residual : 0.13712380E+00. The total correlation energy is -0.141319447878 a.u. Pseudoenergy for determinant 1: -39.02140314695531 Convergence information after 3 iterations: Largest element of residual vector : -0.98929673E-02. Largest element of DIIS residual : -0.61519748E-02. The total correlation energy is -0.651442505202 a.u. Pseudoenergy for determinant 2: -39.03067139468342 Convergence information after 3 iterations: Largest element of residual vector : -0.55622959E+00. Largest element of DIIS residual : -0.39004483E-01. The total correlation energy is -0.140547485086 a.u. Pseudoenergy for determinant 1: -39.02063118416275 Convergence information after 4 iterations: Largest element of residual vector : -0.64511888E-02. Largest element of DIIS residual : -0.41056467E-02. The total correlation energy is -0.638367856080 a.u. Pseudoenergy for determinant 2: -39.01759674556075 Convergence information after 4 iterations: Largest element of residual vector : 0.64030519E-01. Largest element of DIIS residual : 0.89441068E-02. The total correlation energy is -0.140055001248 a.u. Pseudoenergy for determinant 1: -39.02013870032476 Convergence information after 5 iterations: Largest element of residual vector : -0.26599426E-02. Largest element of DIIS residual : -0.19080238E-02. The total correlation energy is -0.642098068587 a.u. Pseudoenergy for determinant 2: -39.02132695806857 Convergence information after 5 iterations: Largest element of residual vector : -0.19068738E-01. Largest element of DIIS residual : 0.37430919E-02. The total correlation energy is -0.139838875878 a.u. Pseudoenergy for determinant 1: -39.01992257495505 Convergence information after 6 iterations: Largest element of residual vector : -0.58726986E-03. Largest element of DIIS residual : -0.32858473E-03. The total correlation energy is -0.641990387119 a.u. Pseudoenergy for determinant 2: -39.02121927659988 Convergence information after 6 iterations: Largest element of residual vector : -0.11358398E-01. Largest element of DIIS residual : 0.79799269E-03. The total correlation energy is -0.139828994994 a.u. Pseudoenergy for determinant 1: -39.01991269407081 Convergence information after 7 iterations: Largest element of residual vector : -0.25471953E-03. Largest element of DIIS residual : 0.14619265E-03. The total correlation energy is -0.642033405944 a.u. Pseudoenergy for determinant 2: -39.02126229542507 Convergence information after 7 iterations: Largest element of residual vector : -0.45699349E-02. Largest element of DIIS residual : 0.14988210E-03. The total correlation energy is -0.139832289744 a.u. Pseudoenergy for determinant 1: -39.01991598882091 Convergence information after 8 iterations: Largest element of residual vector : 0.99914364E-04. Largest element of DIIS residual : 0.68583531E-04. The total correlation energy is -0.642029809232 a.u. Pseudoenergy for determinant 2: -39.02125869871346 Convergence information after 8 iterations: Largest element of residual vector : -0.71075932E-03. Largest element of DIIS residual : 0.29706243E-04. The total correlation energy is -0.139833029434 a.u. Pseudoenergy for determinant 1: -39.01991672851085 Convergence information after 9 iterations: Largest element of residual vector : 0.45965464E-04. Largest element of DIIS residual : 0.19113177E-04. The total correlation energy is -0.642024966616 a.u. Pseudoenergy for determinant 2: -39.02125385609731 Convergence information after 9 iterations: Largest element of residual vector : 0.16378143E-03. Largest element of DIIS residual : 0.11548524E-04. The total correlation energy is -0.139831400859 a.u. Pseudoenergy for determinant 1: -39.01991509993582 Convergence information after 10 iterations: Largest element of residual vector : 0.11684225E-04. Largest element of DIIS residual : 0.46397489E-05. The total correlation energy is -0.642026181433 a.u. Pseudoenergy for determinant 2: -39.02125507091402 Convergence information after 10 iterations: Largest element of residual vector : -0.45521071E-04. Largest element of DIIS residual : 0.36866171E-05. The total correlation energy is -0.139830686725 a.u. Pseudoenergy for determinant 1: -39.01991438580168 Convergence information after 11 iterations: Largest element of residual vector : 0.27532953E-05. Largest element of DIIS residual : 0.18929018E-05. The total correlation energy is -0.642025985623 a.u. Pseudoenergy for determinant 2: -39.02125487510389 Convergence information after 11 iterations: Largest element of residual vector : 0.39946329E-05. Largest element of DIIS residual : -0.81322246E-06. The total correlation energy is -0.139830588217 a.u. Pseudoenergy for determinant 1: -39.01991428729353 Convergence information after 12 iterations: Largest element of residual vector : 0.16985094E-05. Largest element of DIIS residual : 0.17029743E-05. The total correlation energy is -0.642025778470 a.u. Pseudoenergy for determinant 2: -39.02125466795135 Convergence information after 12 iterations: Largest element of residual vector : 0.27483888E-05. Largest element of DIIS residual : -0.28383622E-06. The total correlation energy is -0.139830665766 a.u. Pseudoenergy for determinant 1: -39.01991436484340 Convergence information after 13 iterations: Largest element of residual vector : 0.12152360E-05. Largest element of DIIS residual : 0.88139333E-06. The total correlation energy is -0.642025802558 a.u. Pseudoenergy for determinant 2: -39.02125469203892 Convergence information after 13 iterations: Largest element of residual vector : -0.21797804E-06. Largest element of DIIS residual : -0.13460435E-06. The total correlation energy is -0.139830732904 a.u. Pseudoenergy for determinant 1: -39.01991443198105 Convergence information after 14 iterations: Largest element of residual vector : 0.59876705E-06. Largest element of DIIS residual : 0.30709825E-06. The total correlation energy is -0.642025828206 a.u. Pseudoenergy for determinant 2: -39.02125471768716 Convergence information after 14 iterations: Largest element of residual vector : -0.20697315E-06. Largest element of DIIS residual : -0.46323869E-07. The total correlation energy is -0.139830768534 a.u. Pseudoenergy for determinant 1: -39.01991446761132 Convergence information after 15 iterations: Largest element of residual vector : 0.21711423E-06. Largest element of DIIS residual : 0.14639354E-06. The total correlation energy is -0.642025887222 a.u. Pseudoenergy for determinant 2: -39.02125477670337 Convergence information after 15 iterations: Largest element of residual vector : -0.28947326E-06. Largest element of DIIS residual : -0.39931170E-07. The total correlation energy is -0.139830767706 a.u. Pseudoenergy for determinant 1: -39.01991446678316 Convergence information after 16 iterations: Largest element of residual vector : -0.79922624E-07. Largest element of DIIS residual : -0.72714039E-07. The total correlation energy is -0.642025884186 a.u. Pseudoenergy for determinant 2: -39.02125477366752 Convergence information after 16 iterations: Largest element of residual vector : 0.18625305E-06. Largest element of DIIS residual : -0.14812863E-07. The total correlation energy is -0.139830766585 a.u. Pseudoenergy for determinant 1: -39.01991446566155 Convergence information after 17 iterations: Largest element of residual vector : -0.43429548E-07. Largest element of DIIS residual : -0.23858679E-07. The total correlation energy is -0.642025881209 a.u. Pseudoenergy for determinant 2: -39.02125477068973 Convergence information after 17 iterations: Largest element of residual vector : 0.11005198E-06. Largest element of DIIS residual : -0.13210000E-07. The total correlation energy is -0.139830768238 a.u. Pseudoenergy for determinant 1: -39.01991446731540 Convergence information after 18 iterations: Largest element of residual vector : -0.20504209E-07. Largest element of DIIS residual : -0.11067788E-07. The total correlation energy is -0.642025881310 a.u. Pseudoenergy for determinant 2: -39.02125477079163 Convergence information after 18 iterations: Largest element of residual vector : 0.58241683E-07. Largest element of DIIS residual : 0.14378807E-08. The total correlation energy is -0.139830769513 a.u. Pseudoenergy for determinant 1: -39.01991446858957 Convergence information after 19 iterations: Largest element of residual vector : -0.68049599E-08. Largest element of DIIS residual : -0.30905420E-08. The total correlation energy is -0.642025882911 a.u. Pseudoenergy for determinant 2: -39.02125477239257 Convergence information after 19 iterations: Largest element of residual vector : 0.49124385E-08. Largest element of DIIS residual : -0.45959598E-09. The total correlation energy is -0.139830769890 a.u. Pseudoenergy for determinant 1: -39.01991446896719 Convergence information after 20 iterations: Largest element of residual vector : -0.32976414E-08. Largest element of DIIS residual : -0.24000405E-08. The total correlation energy is -0.642025883295 a.u. Pseudoenergy for determinant 2: -39.02125477277635 Convergence information after 20 iterations: Largest element of residual vector : -0.19096769E-08. Largest element of DIIS residual : 0.13899617E-09. The total correlation energy is -0.139830769882 a.u. Pseudoenergy for determinant 1: -39.01991446895856 Convergence information after 21 iterations: Largest element of residual vector : -0.17367105E-08. Largest element of DIIS residual : -0.14396481E-08. The total correlation energy is -0.642025883372 a.u. Pseudoenergy for determinant 2: -39.02125477285314 Convergence information after 21 iterations: Largest element of residual vector : -0.45266191E-09. Largest element of DIIS residual : -0.32979744E-10. The total correlation energy is -0.139830769805 a.u. Pseudoenergy for determinant 1: -39.01991446888243 Convergence information after 22 iterations: Largest element of residual vector : -0.94487763E-09. Largest element of DIIS residual : -0.41091873E-09. The total correlation energy is -0.642025883326 a.u. Pseudoenergy for determinant 2: -39.02125477280752 Convergence information after 22 iterations: Largest element of residual vector : 0.66815264E-09. Largest element of DIIS residual : -0.44114098E-10. The total correlation energy is -0.139830769744 a.u. Pseudoenergy for determinant 1: -39.01991446882067 Convergence information after 23 iterations: Largest element of residual vector : -0.33906857E-09. Largest element of DIIS residual : -0.33568275E-09. The total correlation energy is -0.642025883250 a.u. Pseudoenergy for determinant 2: -39.02125477273090 Convergence information after 23 iterations: Largest element of residual vector : 0.97648822E-09. Largest element of DIIS residual : -0.39201597E-10. The total correlation energy is -0.139830769738 a.u. Pseudoenergy for determinant 1: -39.01991446881507 Convergence information after 24 iterations: Largest element of residual vector : -0.16383363E-09. Largest element of DIIS residual : 0.13604262E-09. The total correlation energy is -0.642025883225 a.u. Pseudoenergy for determinant 2: -39.02125477270612 Convergence information after 24 iterations: Largest element of residual vector : 0.15568364E-08. Largest element of DIIS residual : -0.21171244E-10. The total correlation energy is -0.139830769739 a.u. Pseudoenergy for determinant 1: -39.01991446881574 Convergence information after 25 iterations: Largest element of residual vector : -0.78153289E-10. Largest element of DIIS residual : 0.45282325E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.642025883238 a.u. Pseudoenergy for determinant 2: -39.02125477271949 Convergence information after 25 iterations: Largest element of residual vector : 0.69068840E-09. Largest element of DIIS residual : 0.20832587E-10. The total correlation energy is -0.139830769737 a.u. Pseudoenergy for determinant 1: -39.01991446881352 Convergence information after 26 iterations: Largest element of residual vector : 0.49763388E-10. Largest element of DIIS residual : 0.33377664E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.642025883242 a.u. Pseudoenergy for determinant 2: -39.02125477272336 Convergence information after 26 iterations: Largest element of residual vector : 0.39742165E-09. Largest element of DIIS residual : -0.12456282E-10. The total correlation energy is -0.139830769734 a.u. Pseudoenergy for determinant 1: -39.01991446881134 Convergence information after 27 iterations: Largest element of residual vector : 0.16141734E-10. Largest element of DIIS residual : 0.63575629E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.642025883251 a.u. Pseudoenergy for determinant 2: -39.02125477273218 Convergence information after 27 iterations: Largest element of residual vector : -0.73085538E-10. Largest element of DIIS residual : 0.51001810E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.531413679446 a.u. @CHECKOUT-I, Total execution time : 0.2200 seconds. 6.61 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5552489547 H #2 y 0.6988714028 H #2 z 0.5552489547 C #1 0.0000000000 0.0000000000 -0.5552489547 H #2 1 0.0000000000 0.3494357014 0.2776244774 H #2 2 0.0000000000 -0.3494357014 0.2776244774 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7599025715 H #2 y -6.0385611856 H #2 z -4.7599025715 C #1 0.0000000000 0.0000000000 4.7599025715 H #2 1 0.0000000000 -3.0192805928 -2.3799512858 H #2 2 0.0000000000 3.0192805928 -2.3799512858 Reorthonormalization gradient ----------------------------- C #1 z -0.2899124940 H #2 y 0.3207427429 H #2 z 0.2899124940 C #1 0.0000000000 0.0000000000 -0.2899124940 H #2 1 0.0000000000 0.1603713714 0.1449562470 H #2 2 0.0000000000 -0.1603713714 0.1449562470 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47423090 1.20537492 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2179070214 H #2 y 2.7711934902 H #2 z 2.2179070214 C #1 0.0000000000 0.0000000000 -2.2179070214 H #2 1 0.0000000000 1.3855967451 1.1089535107 H #2 2 0.0000000000 -1.3855967451 1.1089535107 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0134454003 H #2 y -0.0144117429 H #2 z -0.0134454003 C #1 0.0000000000 0.0000000000 0.0134454003 H #2 1 0.0000000000 -0.0072058714 -0.0067227002 H #2 2 0.0000000000 0.0072058714 -0.0067227002 Molecular gradient norm 0.239E-01 Total dipole moment ------------------- au Debye z -0.67327333 -1.71129042 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.24 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.12 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5176885332 H #2 y 0.6622488803 H #2 z 0.5176885332 C #1 0.0000000000 0.0000000000 -0.5176885332 H #2 1 0.0000000000 0.3311244401 0.2588442666 H #2 2 0.0000000000 -0.3311244401 0.2588442666 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5479060046 H #2 y -5.8662987146 H #2 z -4.5479060046 C #1 0.0000000000 0.0000000000 4.5479060046 H #2 1 0.0000000000 -2.9331493573 -2.2739530023 H #2 2 0.0000000000 2.9331493573 -2.2739530023 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364032 H #2 y 0.0429657959 H #2 z 0.0408364032 C #1 0.0000000000 0.0000000000 -0.0408364032 H #2 1 0.0000000000 0.0214828979 0.0204182016 H #2 2 0.0000000000 -0.0214828979 0.0204182016 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42697600 1.08526493 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0774942086 H #2 y 2.6630349984 H #2 z 2.0774942086 C #1 0.0000000000 0.0000000000 -2.0774942086 H #2 1 0.0000000000 1.3315174992 1.0387471043 H #2 2 0.0000000000 -1.3315174992 1.0387471043 Kinetic energy integral gradient -------------------------------- C #1 z -0.5964577180 H #2 y 0.5754374597 H #2 z 0.5964577180 C #1 0.0000000000 0.0000000000 -0.5964577180 H #2 1 0.0000000000 0.2877187298 0.2982288590 H #2 2 0.0000000000 -0.2877187298 0.2982288590 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6947522265 H #2 y -5.8011613200 H #2 z -5.6947522265 C #1 0.0000000000 0.0000000000 5.6947522265 H #2 1 0.0000000000 -2.9005806600 -2.8473761132 H #2 2 0.0000000000 2.9005806600 -2.8473761132 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364032 H #2 y 0.0429657959 H #2 z 0.0408364032 C #1 0.0000000000 0.0000000000 -0.0408364032 H #2 1 0.0000000000 0.0214828979 0.0204182016 H #2 2 0.0000000000 -0.0214828979 0.0204182016 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.62181121 4.12223363 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9806236068 H #2 y 2.7203516688 H #2 z 2.9806236068 C #1 0.0000000000 0.0000000000 -2.9806236068 H #2 1 0.0000000000 1.3601758344 1.4903118034 H #2 2 0.0000000000 -1.3601758344 1.4903118034 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z 0.0000000744 H #2 y -0.0000000465 H #2 z -0.0000000744 C #1 0.0000000000 0.0000000000 0.0000000744 H #2 1 0.0000000000 -0.0000000233 -0.0000000372 H #2 2 0.0000000000 0.0000000233 -0.0000000372 Molecular gradient norm 0.115E-06 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663910622 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.14 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 7. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 -6.754800088074902E-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12748 0.0000000 [R ] 2.12748 0.0000000 [A ] 1.76573 0.0000000 6 -1 0 **** Hessian from cycle 6 read. BFGS update using last two gradients and previous step. Optimization cycle 7. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.308079 0.035759 A 0.035759 0.161676 The eigenvectors of the Hessian matrix: 1 2 R 0.225255 0.974300 A -0.974300 0.225255 The eigenvalues of the Hessian matrix: 0.15341 0.31635 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000416 -0.0000000815 1.1258123234 1.1258122419 A -0.0000000297 0.0000132924 101.1688470879 101.1688603803 -------------------------------------------------------------------------- Minimum force: 0.000000030 / RMS force: 0.000000036 Updating structure... Rotational constants (in cm-1): 7.0046868849 11.0556391349 19.1168114735 Rotational constants (in MHz): 209995.2592932261 331439.7695355937 573107.6703657616 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19426736 H 1 0.00000000 -1.64360608 -1.15655406 H 1 0.00000000 1.64360608 -1.15655406 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12581 0.00000 H [ 3] 1.12581 1.73952 0.00000 Rotational constants (in cm-1): 7.0046868849 19.1168114735 11.0556391349 Rotational constants (in MHz): 209995.2592932261 573107.6703657614 331439.7695355936 There are 24 basis functions. 0.11 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.194267356273170 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.643606080994665 -1.156554061627391 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 : 5.9446924897 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.09 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758141228098 -34.7027795873718 Current expansion coefficients: c1= 0.9763438 c2=-0.2162238 1 -35.095053483922975 0.1117388701D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8978128635627 -37.3808648680871 Current expansion coefficients: c1= 0.0122953 c2=-0.9999244 2 -37.380937915235080 0.1068810792D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4293133339588 -38.3392678300120 Current expansion coefficients: c1= 0.9208023 c2=-0.3900297 3 -38.449001349296744 0.2737448639D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563702173915 -38.6082333462064 Current expansion coefficients: c1= 0.9754306 c2=-0.2203068 4 -38.869708287107102 0.2261772851D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787261121677 -38.4893580828920 Current expansion coefficients: c1= 0.9747459 c2=-0.2233167 5 -38.900295370931744 0.2819395337D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793731996620 -38.4075117097331 Current expansion coefficients: c1= 0.9784338 c2=-0.2065607 6 -38.901384599921869 0.6214424045D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798692254636 -38.3767957641246 Current expansion coefficients: c1= 0.9798708 c2=-0.1996327 7 -38.901654757638589 0.3924035398D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800052333100 -38.3623272654185 Current expansion coefficients: c1= 0.9801801 c2=-0.1981086 8 -38.902053181419795 0.1939781818D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800515243020 -38.3808727706311 Current expansion coefficients: c1= 0.9794961 c2=-0.2014631 9 -38.902101817848980 0.3656940285D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800469969522 -38.3755212349352 Current expansion coefficients: c1= 0.9796702 c2=-0.2006150 10 -38.902129829040021 0.3858664405D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800799338730 -38.3804903726966 Current expansion coefficients: c1= 0.9795089 c2=-0.2014008 11 -38.902133508401270 0.3708661948D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800822930563 -38.3793496363661 Current expansion coefficients: c1= 0.9795536 c2=-0.2011835 12 -38.902134459539035 0.8331768172D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800833847842 -38.3792392172152 Current expansion coefficients: c1= 0.9795587 c2=-0.2011584 13 -38.902134479870519 0.1252941770D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836331476 -38.3792368024318 Current expansion coefficients: c1= 0.9795590 c2=-0.2011569 14 -38.902134481555301 0.4004828721D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836835610 -38.3792287566800 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 15 -38.902134481601280 0.5274815654D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837017082 -38.3792290933516 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 16 -38.902134481610808 0.1906095267D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837019860 -38.3792288576309 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 17 -38.902134481611050 0.3460909931D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837032425 -38.3792289632712 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 18 -38.902134481611135 0.2864312885D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031929 -38.3792289487744 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 19 -38.902134481611178 0.4039432750D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031077 -38.3792289500975 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 20 -38.902134481611213 0.1119108572D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031032 -38.3792289507118 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 21 -38.902134481611142 0.1648847789D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031002 -38.3792289508587 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 22 -38.902134481611220 0.3091775951D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837030997 -38.3792289508511 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 23 -38.902134481611149 0.1513490220D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 7.99999999999999 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2909311717 -307.2418617925 A1 A1 (1) 2 2 -0.8005938680 -21.7852670260 A1 A1 (1) 3 16 -0.5489875109 -14.9387098700 B2 B2 (3) 4 3 -0.4541490117 -12.3580230675 A1 A1 (1) 5 12 0.1857305643 5.0539856733 B1 B1 (2) 6 4 0.1961330411 5.3370514597 A1 A1 (1) 7 17 0.2597884799 7.0692040392 B2 B2 (3) 8 18 0.5865304214 15.9603044174 B2 B2 (3) 9 13 0.6833370628 18.5945470936 B1 B1 (2) 10 5 0.6952745619 18.9193829650 A1 A1 (1) 11 6 0.7807710618 21.2458610382 A1 A1 (1) 12 19 0.8578550055 23.3434218153 B2 B2 (3) 13 7 1.0085159863 27.4431155913 A1 A1 (1) 14 8 1.1987811829 32.6204948828 A1 A1 (1) 15 14 1.2153094142 33.0702509294 B1 B1 (2) 16 23 1.2166336591 33.1062854654 A2 A2 (4) 17 9 1.7393328345 47.3296533483 A1 A1 (1) 18 20 1.7585930779 47.8537512242 B2 B2 (3) 19 21 1.9199289066 52.2439223831 B2 B2 (3) 20 24 1.9982555436 54.3752985662 A2 A2 (4) 21 15 2.0095218751 54.6818710369 B1 B1 (2) 22 10 2.2937146724 62.4151503224 A1 A1 (1) 23 11 2.6232179478 71.3813904195 A1 A1 (1) 24 22 2.7230625934 74.0983013945 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.10 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2909312 1 14 2.6232179 1 2 -0.8005939 1 15 0.1857306 2 3 -0.4541490 1 16 0.6833371 2 4 0.1857306 2 17 1.2153094 2 5 -0.5489875 3 18 2.0095219 2 6 -0.4541490 1 19 0.2597885 3 7 0.1961330 1 20 0.5865304 3 8 0.6952746 1 21 0.8578550 3 9 0.7807711 1 22 1.7585931 3 10 1.0085160 1 23 1.9199289 3 11 1.1987812 1 24 2.7230626 3 12 1.7393328 1 25 1.2166337 4 13 2.2937147 1 26 1.9982555 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62586 [ 4 4 6 9]-0.62586 [ 4 4 7 7]-0.37943 [ 4 4 16 15]-0.30109 [ 4 4 15 16]-0.30109 [ 4 4 8 6] 0.29194 [ 4 4 6 8] 0.29194 [ 4 3 16 6]-0.25972 [ 3 4 6 16]-0.25972 [ 5 5 6 6]-0.16936 [ 5 3 19 6]-0.12686 [ 3 5 6 19]-0.12686 [ 4 5 15 19]-0.12102 [ 5 4 19 15]-0.12102 [ 3 3 8 6]-0.10799 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3467606563. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.06 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880083703100 0.107380044893 0.107380044893 -38.379228950841 ------------------------------------------------------------ Mk-MRCC Energy -38.9021344816111 ------------------------------------------------------------ Eigenvector -0.979559396941424 0.201155133824007 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106372-0.0065775000 3 8 T2 AB 0.0000583196-0.0311397457 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105443342073 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31139746E-01. Largest element of DIIS residual : -0.31139746E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056290898-0.1481467464 2 6 T2 AB 0.0000600569-0.0401716520 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247399576378 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14814675E+00. Largest element of DIIS residual : -0.14814675E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105443342073 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247399576378 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985527045172 0.071268766474 0.074924373513 -38.626628527219 ------------------------------------------------------------ Mk-MRCC Energy -38.9998348614894 ------------------------------------------------------------ Eigenvector -0.980437388060244 0.196831217274106 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002338678-0.0038581374 2 12 T2 AB 0.0000139103 0.0082525794 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123253278395 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82525794E-02. Largest element of DIIS residual : 0.55174709E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021010923-0.0647873354 2 6 T2 AB 0.0000173109-0.0111935544 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.306533265964 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64787335E-01. Largest element of DIIS residual : -0.42329494E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127049338513 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322478527879 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007133041613 0.061037737208 0.066822373014 -38.701707478720 ------------------------------------------------------------ Mk-MRCC Energy -39.0199493514486 ------------------------------------------------------------ Eigenvector -0.978658704355201 0.205492433899157 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567684-0.0011051293 2 12 T2 AB 0.0000043303 0.0051174623 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128968719298 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51174623E-02. Largest element of DIIS residual : 0.44592833E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009967575-0.0354838074 2 6 T2 AB 0.0000071925-0.0075127057 4 2 17 6 ------------------------------------------------------------------- The total correlation energy is -0.338878240574 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35483807E-01. Largest element of DIIS residual : -0.24086916E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130288409391 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351521536898 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372112491 0.057658312017 0.063186356155 -38.730750487739 ------------------------------------------------------------ Mk-MRCC Energy -39.0228448576506 ------------------------------------------------------------ Eigenvector -0.977392860562049 0.211431303553506 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263230-0.0007356081 3 7 T2 AB 0.0000018118 0.0026101464 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130395475840 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26101464E-02. Largest element of DIIS residual : 0.17654338E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876350-0.0141359579 2 6 T2 AB 0.0000034832-0.0032429291 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.355611262729 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14135958E-01. Largest element of DIIS residual : -0.27937540E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130840508011 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364634933824 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010924211110 0.056341122892 0.061293924867 -38.743863884665 ------------------------------------------------------------ Mk-MRCC Energy -39.0232832971275 ------------------------------------------------------------ Eigenvector -0.976775112471087 0.214267075532139 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145812-0.0003968875 3 7 T2 AB 0.0000009361 0.0014628987 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130857098794 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14628987E-02. Largest element of DIIS residual : 0.79088865E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00782 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00493 [ 5 23 ] 0.00450 [ 2 7 ] 0.00445 [ 5 20 ] 0.00293 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 9 ] 0.00189 [ 3 11 ]-0.00169 [ 2 10 ]-0.00150 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179989558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04555 [ 2 3 15 15] 0.04555 [ 3 3 8 8]-0.04113 [ 5 5 19 19]-0.03743 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03259 [ 5 5 21 19]-0.02985 [ 5 5 19 21]-0.02985 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02818 [ 2 2 7 7]-0.02797 [ 3 3 17 15] 0.02767 [ 3 3 15 17] 0.02767 [ 2 2 17 17]-0.02628 [ 3 3 19 19]-0.02614 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2358256672. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000583696-0.0018455499 2 6 T2 AB 0.0000011232-0.0012145430 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365109915823 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18455499E-02. Largest element of DIIS residual : -0.92080618E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32540 [ 4 17 ] 0.16482 [ 4 16 ]-0.11846 [ 4 18 ] 0.05064 [ 5 20 ]-0.02772 [ 5 23 ] 0.02475 [ 2 7 ]-0.02012 [ 5 19 ] 0.01683 [ 5 21 ] 0.01320 [ 2 11 ] 0.01292 [ 2 9 ]-0.00960 [ 1 6 ] 0.00944 [ 2 10 ] 0.00682 [ 2 13 ]-0.00476 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903361216. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05728 [ 5 5 6 6]-0.04363 [ 5 5 19 19]-0.03812 [ 4 2 17 6]-0.03471 [ 2 4 6 17]-0.03471 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03023 [ 5 5 19 21]-0.03023 [ 5 5 9 9]-0.02936 [ 2 2 7 7]-0.02673 [ 4 4 12 6]-0.02622 [ 4 4 6 12]-0.02622 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2427139796. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130982789381 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365920996049 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011066492481 0.056165218725 0.059955090428 -38.745149946890 ------------------------------------------------------------ Mk-MRCC Energy -39.0231781789200 ------------------------------------------------------------ Eigenvector -0.977529581691622 0.210798284902420 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083605-0.0002600488 3 7 T2 AB 0.0000004585 0.0006205472 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130986735443 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62054718E-03. Largest element of DIIS residual : 0.29963232E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045109-0.0000985737 5 19 T2 AB 0.0000003716-0.0006100990 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365835139450 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61009902E-03. Largest element of DIIS residual : -0.47118753E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131030042108 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365825591619 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011113745207 0.056190692427 0.059091724436 -38.745054542461 ------------------------------------------------------------ Mk-MRCC Energy -39.0230575198530 ------------------------------------------------------------ Eigenvector -0.978147337821294 0.207912927720034 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019285-0.0000593375 2 7 T2 AB 0.0000001299 0.0001738874 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131034118679 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17388739E-03. Largest element of DIIS residual : 0.60353238E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039900-0.0001295486 2 6 T2 AB 0.0000001578-0.0002945413 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365903753711 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29454128E-03. Largest element of DIIS residual : -0.14287509E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051845067 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027360408 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011135548167 0.056174524334 0.058881846982 -38.745256311249 ------------------------------------------------------------ Mk-MRCC Energy -39.0230427519101 ------------------------------------------------------------ Eigenvector -0.978264531122744 0.207360813914293 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006875 0.0000164068 3 9 T2 AB 0.0000000314 0.0000237957 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131048630949 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23795734E-04. Largest element of DIIS residual : 0.17439551E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006367 0.0000145306 2 6 T2 AB 0.0000000489-0.0000886210 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366024884592 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88620981E-04. Largest element of DIIS residual : -0.35449694E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052313558 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027818064 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136016658 0.056173993342 0.058849562024 -38.745256768905 ------------------------------------------------------------ Mk-MRCC Energy -39.0230368515688 ------------------------------------------------------------ Eigenvector -0.978286627483176 0.207256542689474 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004564 0.0000145020 3 7 T2 AB 0.0000000104 0.0000167767 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050523472 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16776710E-04. Largest element of DIIS residual : 0.15599639E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003557 0.0000101820 2 6 T2 AB 0.0000000115-0.0000174639 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366020532808 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17463878E-04. Largest element of DIIS residual : 0.55955447E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051148932 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366012292108 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134852032 0.056175934658 0.058843892366 -38.745241242949 ------------------------------------------------------------ Mk-MRCC Energy -39.0230343919051 ------------------------------------------------------------ Eigenvector -0.978292652011495 0.207228103838057 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002572 0.0000080975 3 7 T2 AB 0.0000000047 0.0000075995 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050679348 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80974827E-05. Largest element of DIIS residual : 0.53538821E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176524634. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04824 [ 2 3 15 15] 0.04824 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368309761. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001196 0.0000025770 5 19 T2 AB 0.0000000027-0.0000023777 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366012460559 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25769835E-05. Largest element of DIIS residual : -0.30267763E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908192153. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04390 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424632875. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050636489 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366011750555 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134339589 0.056176019884 0.058840055092 -38.745240701396 ------------------------------------------------------------ Mk-MRCC Energy -39.0230331514680 ------------------------------------------------------------ Eigenvector -0.978295285854718 0.207215669471292 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000995 0.0000029527 3 7 T2 AB 0.0000000019 0.0000040391 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050584874 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40391483E-05. Largest element of DIIS residual : 0.24150196E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021251 2 6 T2 AB 0.0000000010 0.0000008531 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366012588322 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21251173E-05. Largest element of DIIS residual : -0.87489658E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050537763 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366013842124 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134240863 0.056175828518 0.058838614260 -38.745242792965 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328244347 ------------------------------------------------------------ Eigenvector -0.978295948748270 0.207212539829814 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000007400 3 7 T2 AB 0.0000000006 0.0000010416 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050576478 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10415911E-05. Largest element of DIIS residual : -0.39779430E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003621 2 6 T2 AB 0.0000000002-0.0000002091 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014014147 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36207979E-06. Largest element of DIIS residual : -0.22184808E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050566157 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014262757 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134269257 0.056175789727 0.058838434748 -38.745243213598 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328262499 ------------------------------------------------------------ Eigenvector -0.978296013572299 0.207212233781087 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000511 5 19 T2 AB 0.0000000003 0.0000004778 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050547391 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47784582E-06. Largest element of DIIS residual : 0.28825996E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000238 5 20 T2 AB 0.0000000000 0.0000000499 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014274676 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.49937142E-07. Largest element of DIIS residual : 0.38880944E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050545347 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014298671 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134248447 0.056175787290 0.058838528229 -38.745243249512 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328254028 ------------------------------------------------------------ Eigenvector -0.978295941277368 0.207212575101582 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000457 2 7 T2 AB 0.0000000001 0.0000001896 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050531323 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18963041E-06. Largest element of DIIS residual : 0.12422342E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000154 2 7 T2 AB 0.0000000000 0.0000000212 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014297882 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21159680E-07. Largest element of DIIS residual : 0.16429166E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050521475 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014299327 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134224575 0.056175787874 0.058838653575 -38.745243250168 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328269641 ------------------------------------------------------------ Eigenvector -0.978295851928484 0.207212996936781 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000738 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050514277 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73831996E-07. Largest element of DIIS residual : -0.60698204E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533443. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368299534. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000067 2 6 T2 AB 0.0000000000 0.0000000076 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014296821 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76229395E-08. Largest element of DIIS residual : 0.61625316E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908251998. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633796. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050507535 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014295901 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134210635 0.056175788344 0.058838730369 -38.745243246742 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328284430 ------------------------------------------------------------ Eigenvector -0.978295797846788 0.207213252267600 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000056 2 9 T2 AB 0.0000000000-0.0000000345 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050505246 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34548592E-07. Largest element of DIIS residual : -0.17116524E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014294027 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.38796398E-08. Largest element of DIIS residual : 0.25189338E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050500732 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014292208 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203832 0.056175788769 0.058838774285 -38.745243243049 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328303698 ------------------------------------------------------------ Eigenvector -0.978295767344420 0.207213396275415 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000073 3 7 T2 AB 0.0000000000-0.0000000131 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050501090 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13091437E-07. Largest element of DIIS residual : -0.10634022E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014291370 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15343665E-08. Largest element of DIIS residual : 0.13671304E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050500240 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014291014 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203340 0.056175788929 0.058838786004 -38.745243241855 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328321540 ------------------------------------------------------------ Eigenvector -0.978295759428416 0.207213433648445 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000056 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050500241 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55710814E-08. Largest element of DIIS residual : 0.37465114E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014290307 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13411397E-08. Largest element of DIIS residual : 0.13032910E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499950 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014290118 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203050 0.056175789046 0.058838791031 -38.745243240959 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328328377 ------------------------------------------------------------ Eigenvector -0.978295756078399 0.207213449464543 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499975 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35677932E-08. Largest element of DIIS residual : 0.23414519E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014289705 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.81694329E-09. Largest element of DIIS residual : 0.38131933E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499976 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289256 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203076 0.056175789144 0.058838792343 -38.745243240097 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328331019 ------------------------------------------------------------ Eigenvector -0.978295755311988 0.207213453082919 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499872 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10639942E-08. Largest element of DIIS residual : 0.57076615E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533577. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368298817. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366014289132 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25914448E-09. Largest element of DIIS residual : 0.11919157E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908251864. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633754. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499844 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289050 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202944 0.056175789164 0.058838792926 -38.745243239891 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330840 ------------------------------------------------------------ Eigenvector -0.978295754924116 0.207213454914141 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499798 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37505814E-09. Largest element of DIIS residual : -0.23967952E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014288999 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.97276076E-10. Largest element of DIIS residual : -0.45414049E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499771 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014288931 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202871 0.056175789175 0.058838793172 -38.745243239772 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330591 ------------------------------------------------------------ Eigenvector -0.978295754763010 0.207213455674753 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499754 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12621994E-09. Largest element of DIIS residual : -0.80116729E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014288933 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30583151E-10. Largest element of DIIS residual : -0.10388018E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499742 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014288937 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202841 0.056175789173 0.058838793286 -38.745243239778 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330525 ------------------------------------------------------------ Eigenvector -0.978295754679755 0.207213456067813 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499736 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.66157857E-10. Largest element of DIIS residual : -0.54452930E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 0.0000000000000142 -38.902134481611 2 -0.0977003798782690 -38.999834861489 3 -0.1178148698374244 -39.019949351449 4 -0.1207103760394190 -39.022844857651 5 -0.1211488155163423 -39.023283297127 6 -0.1210436973088918 -39.023178178920 7 -0.1209230382418838 -39.023057519853 8 -0.1209082702989832 -39.023042751910 9 -0.1209023699576690 -39.023036851569 10 -0.1208999102939075 -39.023034391905 11 -0.1208986698568921 -39.023033151468 12 -0.1208983428235655 -39.023032824435 13 -0.1208983446387393 -39.023032826250 14 -0.1208983437916800 -39.023032825403 15 -0.1208983453529200 -39.023032826964 16 -0.1208983468318365 -39.023032828443 17 -0.1208983487586082 -39.023032830370 18 -0.1208983505428520 -39.023032832154 19 -0.1208983512266002 -39.023032832838 20 -0.1208983514907942 -39.023032833102 21 -0.1208983514728317 -39.023032833084 22 -0.1208983514479058 -39.023032833059 23 -0.1208983514413475 -39.023032833052 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90213448161115 Mk-MRCCSD Correlation Energy : -0.12089835144135 Total Mk-MRCCSD Energy : -39.02303283305250 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1900 seconds. 11.08 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130656410240 a.u. The total correlation energy is -0.131054356774 a.u. Pseudoenergy for determinant 1: -39.01113805987438 Determinant 2 The total correlation energy is -0.130654382946 a.u. The total correlation energy is -0.364735057964 a.u. Pseudoenergy for determinant 2: -38.74396400880549 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148980825269 a.u. Pseudoenergy for determinant 1: -39.02906452836919 Convergence information after 1 iterations: Largest element of residual vector : -0.19488338E+00. Largest element of DIIS residual : -0.19488338E+00. The total correlation energy is -0.680547367400 a.u. Pseudoenergy for determinant 2: -39.05977631824057 Convergence information after 1 iterations: Largest element of residual vector : -0.32640048E+01. Largest element of DIIS residual : -0.32640048E+01. The total correlation energy is -0.142326620052 a.u. Pseudoenergy for determinant 1: -39.02241032315155 Convergence information after 2 iterations: Largest element of residual vector : -0.19515168E-01. Largest element of DIIS residual : -0.18546897E-01. The total correlation energy is -0.602940018936 a.u. Pseudoenergy for determinant 2: -38.98216896977699 Convergence information after 2 iterations: Largest element of residual vector : -0.25449693E+00. Largest element of DIIS residual : 0.13712375E+00. The total correlation energy is -0.141319444684 a.u. Pseudoenergy for determinant 1: -39.02140314778398 Convergence information after 3 iterations: Largest element of residual vector : -0.98929691E-02. Largest element of DIIS residual : -0.61519760E-02. The total correlation energy is -0.651442437924 a.u. Pseudoenergy for determinant 2: -39.03067138876549 Convergence information after 3 iterations: Largest element of residual vector : -0.55622946E+00. Largest element of DIIS residual : -0.39004476E-01. The total correlation energy is -0.140547481811 a.u. Pseudoenergy for determinant 1: -39.02063118491078 Convergence information after 4 iterations: Largest element of residual vector : -0.64511899E-02. Largest element of DIIS residual : -0.41056473E-02. The total correlation energy is -0.638367791398 a.u. Pseudoenergy for determinant 2: -39.01759674223881 Convergence information after 4 iterations: Largest element of residual vector : 0.64030515E-01. Largest element of DIIS residual : 0.89441034E-02. The total correlation energy is -0.140054997903 a.u. Pseudoenergy for determinant 1: -39.02013870100284 Convergence information after 5 iterations: Largest element of residual vector : -0.26599430E-02. Largest element of DIIS residual : -0.19080240E-02. The total correlation energy is -0.642098001541 a.u. Pseudoenergy for determinant 2: -39.02132695238179 Convergence information after 5 iterations: Largest element of residual vector : -0.19068721E-01. Largest element of DIIS residual : 0.37430899E-02. The total correlation energy is -0.139838872525 a.u. Pseudoenergy for determinant 1: -39.01992257562536 Convergence information after 6 iterations: Largest element of residual vector : -0.58726994E-03. Largest element of DIIS residual : -0.32858478E-03. The total correlation energy is -0.641990319829 a.u. Pseudoenergy for determinant 2: -39.02121927066965 Convergence information after 6 iterations: Largest element of residual vector : -0.11358389E-01. Largest element of DIIS residual : 0.79799186E-03. The total correlation energy is -0.139828991652 a.u. Pseudoenergy for determinant 1: -39.01991269475217 Convergence information after 7 iterations: Largest element of residual vector : -0.25471956E-03. Largest element of DIIS residual : 0.14619269E-03. The total correlation energy is -0.642033338459 a.u. Pseudoenergy for determinant 2: -39.02126228930050 Convergence information after 7 iterations: Largest element of residual vector : -0.45699314E-02. Largest element of DIIS residual : 0.14988192E-03. The total correlation energy is -0.139832286405 a.u. Pseudoenergy for determinant 1: -39.01991598950511 Convergence information after 8 iterations: Largest element of residual vector : 0.99914383E-04. Largest element of DIIS residual : 0.68583540E-04. The total correlation energy is -0.642029741719 a.u. Pseudoenergy for determinant 2: -39.02125869255983 Convergence information after 8 iterations: Largest element of residual vector : -0.71075864E-03. Largest element of DIIS residual : 0.29706210E-04. The total correlation energy is -0.139833026096 a.u. Pseudoenergy for determinant 1: -39.01991672919559 Convergence information after 9 iterations: Largest element of residual vector : 0.45965474E-04. Largest element of DIIS residual : 0.19113182E-04. The total correlation energy is -0.642024899090 a.u. Pseudoenergy for determinant 2: -39.02125384993066 Convergence information after 9 iterations: Largest element of residual vector : 0.16378154E-03. Largest element of DIIS residual : 0.11548512E-04. The total correlation energy is -0.139831397521 a.u. Pseudoenergy for determinant 1: -39.01991510062053 Convergence information after 10 iterations: Largest element of residual vector : 0.11684226E-04. Largest element of DIIS residual : 0.46397476E-05. The total correlation energy is -0.642026113909 a.u. Pseudoenergy for determinant 2: -39.02125506475011 Convergence information after 10 iterations: Largest element of residual vector : -0.45521049E-04. Largest element of DIIS residual : 0.36866167E-05. The total correlation energy is -0.139830683387 a.u. Pseudoenergy for determinant 1: -39.01991438648648 Convergence information after 11 iterations: Largest element of residual vector : 0.27532958E-05. Largest element of DIIS residual : 0.18929019E-05. The total correlation energy is -0.642025918098 a.u. Pseudoenergy for determinant 2: -39.02125486893925 Convergence information after 11 iterations: Largest element of residual vector : 0.39946626E-05. Largest element of DIIS residual : -0.81322074E-06. The total correlation energy is -0.139830584878 a.u. Pseudoenergy for determinant 1: -39.01991428797830 Convergence information after 12 iterations: Largest element of residual vector : 0.16985097E-05. Largest element of DIIS residual : 0.17029745E-05. The total correlation energy is -0.642025710945 a.u. Pseudoenergy for determinant 2: -39.02125466178637 Convergence information after 12 iterations: Largest element of residual vector : 0.27484051E-05. Largest element of DIIS residual : -0.28384090E-06. The total correlation energy is -0.139830662428 a.u. Pseudoenergy for determinant 1: -39.01991436552818 Convergence information after 13 iterations: Largest element of residual vector : 0.12152362E-05. Largest element of DIIS residual : 0.88139347E-06. The total correlation energy is -0.642025735033 a.u. Pseudoenergy for determinant 2: -39.02125468587390 Convergence information after 13 iterations: Largest element of residual vector : -0.21798124E-06. Largest element of DIIS residual : -0.13460584E-06. The total correlation energy is -0.139830729566 a.u. Pseudoenergy for determinant 1: -39.01991443266583 Convergence information after 14 iterations: Largest element of residual vector : 0.59876718E-06. Largest element of DIIS residual : 0.30709813E-06. The total correlation energy is -0.642025760681 a.u. Pseudoenergy for determinant 2: -39.02125471152202 Convergence information after 14 iterations: Largest element of residual vector : -0.20697189E-06. Largest element of DIIS residual : -0.46323679E-07. The total correlation energy is -0.139830765196 a.u. Pseudoenergy for determinant 1: -39.01991446829611 Convergence information after 15 iterations: Largest element of residual vector : 0.21711425E-06. Largest element of DIIS residual : 0.14639357E-06. The total correlation energy is -0.642025819697 a.u. Pseudoenergy for determinant 2: -39.02125477053822 Convergence information after 15 iterations: Largest element of residual vector : -0.28947312E-06. Largest element of DIIS residual : -0.39931070E-07. The total correlation energy is -0.139830764368 a.u. Pseudoenergy for determinant 1: -39.01991446746795 Convergence information after 16 iterations: Largest element of residual vector : -0.79922609E-07. Largest element of DIIS residual : -0.72714042E-07. The total correlation energy is -0.642025816661 a.u. Pseudoenergy for determinant 2: -39.02125476750240 Convergence information after 16 iterations: Largest element of residual vector : 0.18625247E-06. Largest element of DIIS residual : -0.14812755E-07. The total correlation energy is -0.139830763246 a.u. Pseudoenergy for determinant 1: -39.01991446634634 Convergence information after 17 iterations: Largest element of residual vector : -0.43429546E-07. Largest element of DIIS residual : -0.23858697E-07. The total correlation energy is -0.642025813684 a.u. Pseudoenergy for determinant 2: -39.02125476452461 Convergence information after 17 iterations: Largest element of residual vector : 0.11005138E-06. Largest element of DIIS residual : -0.13209956E-07. The total correlation energy is -0.139830764900 a.u. Pseudoenergy for determinant 1: -39.01991446800019 Convergence information after 18 iterations: Largest element of residual vector : -0.20504206E-07. Largest element of DIIS residual : -0.11067783E-07. The total correlation energy is -0.642025813785 a.u. Pseudoenergy for determinant 2: -39.02125476462653 Convergence information after 18 iterations: Largest element of residual vector : 0.58240990E-07. Largest element of DIIS residual : 0.14378603E-08. The total correlation energy is -0.139830766174 a.u. Pseudoenergy for determinant 1: -39.01991446927435 Convergence information after 19 iterations: Largest element of residual vector : -0.68049569E-08. Largest element of DIIS residual : -0.30905415E-08. The total correlation energy is -0.642025815386 a.u. Pseudoenergy for determinant 2: -39.02125476622747 Convergence information after 19 iterations: Largest element of residual vector : 0.49121764E-08. Largest element of DIIS residual : -0.45959672E-09. The total correlation energy is -0.139830766552 a.u. Pseudoenergy for determinant 1: -39.01991446965197 Convergence information after 20 iterations: Largest element of residual vector : -0.32976393E-08. Largest element of DIIS residual : -0.24000396E-08. The total correlation energy is -0.642025815770 a.u. Pseudoenergy for determinant 2: -39.02125476661124 Convergence information after 20 iterations: Largest element of residual vector : -0.19096742E-08. Largest element of DIIS residual : 0.13899525E-09. The total correlation energy is -0.139830766543 a.u. Pseudoenergy for determinant 1: -39.01991446964335 Convergence information after 21 iterations: Largest element of residual vector : -0.17367097E-08. Largest element of DIIS residual : -0.14396482E-08. The total correlation energy is -0.642025815847 a.u. Pseudoenergy for determinant 2: -39.02125476668803 Convergence information after 21 iterations: Largest element of residual vector : -0.45264681E-09. Largest element of DIIS residual : -0.32977789E-10. The total correlation energy is -0.139830766467 a.u. Pseudoenergy for determinant 1: -39.01991446956722 Convergence information after 22 iterations: Largest element of residual vector : -0.94487808E-09. Largest element of DIIS residual : -0.41091754E-09. The total correlation energy is -0.642025815801 a.u. Pseudoenergy for determinant 2: -39.02125476664241 Convergence information after 22 iterations: Largest element of residual vector : 0.66813488E-09. Largest element of DIIS residual : -0.44112622E-10. The total correlation energy is -0.139830766406 a.u. Pseudoenergy for determinant 1: -39.01991446950546 Convergence information after 23 iterations: Largest element of residual vector : -0.33906850E-09. Largest element of DIIS residual : -0.33568288E-09. The total correlation energy is -0.642025815725 a.u. Pseudoenergy for determinant 2: -39.02125476656579 Convergence information after 23 iterations: Largest element of residual vector : 0.97648112E-09. Largest element of DIIS residual : -0.39199580E-10. The total correlation energy is -0.139830766400 a.u. Pseudoenergy for determinant 1: -39.01991446949985 Convergence information after 24 iterations: Largest element of residual vector : -0.16383349E-09. Largest element of DIIS residual : 0.13604259E-09. The total correlation energy is -0.642025815700 a.u. Pseudoenergy for determinant 2: -39.02125476654101 Convergence information after 24 iterations: Largest element of residual vector : 0.15568311E-08. Largest element of DIIS residual : -0.21171254E-10. The total correlation energy is -0.139830766401 a.u. Pseudoenergy for determinant 1: -39.01991446950053 Convergence information after 25 iterations: Largest element of residual vector : -0.78153282E-10. Largest element of DIIS residual : 0.45282300E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.642025815713 a.u. Pseudoenergy for determinant 2: -39.02125476655439 Convergence information after 25 iterations: Largest element of residual vector : 0.69068129E-09. Largest element of DIIS residual : 0.20832047E-10. The total correlation energy is -0.139830766398 a.u. Pseudoenergy for determinant 1: -39.01991446949832 Convergence information after 26 iterations: Largest element of residual vector : 0.49763339E-10. Largest element of DIIS residual : 0.33377580E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.642025815717 a.u. Pseudoenergy for determinant 2: -39.02125476655825 Convergence information after 26 iterations: Largest element of residual vector : 0.39743320E-09. Largest element of DIIS residual : -0.12456022E-10. The total correlation energy is -0.139830766396 a.u. Pseudoenergy for determinant 1: -39.01991446949613 Convergence information after 27 iterations: Largest element of residual vector : 0.16141706E-10. Largest element of DIIS residual : 0.63575721E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.642025815726 a.u. Pseudoenergy for determinant 2: -39.02125476656706 Convergence information after 27 iterations: Largest element of residual vector : -0.73065110E-10. Largest element of DIIS residual : 0.51000934E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.531413573580 a.u. @CHECKOUT-I, Total execution time : 0.2300 seconds. 6.65 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5552488935 H #2 y 0.6988715758 H #2 z 0.5552488935 C #1 0.0000000000 0.0000000000 -0.5552488935 H #2 1 0.0000000000 0.3494357879 0.2776244468 H #2 2 0.0000000000 -0.3494357879 0.2776244468 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7599020167 H #2 y -6.0385625245 H #2 z -4.7599020167 C #1 0.0000000000 0.0000000000 4.7599020167 H #2 1 0.0000000000 -3.0192812622 -2.3799510083 H #2 2 0.0000000000 3.0192812622 -2.3799510083 Reorthonormalization gradient ----------------------------- C #1 z -0.2899124497 H #2 y 0.3207428162 H #2 z 0.2899124497 C #1 0.0000000000 0.0000000000 -0.2899124497 H #2 1 0.0000000000 0.1603714081 0.1449562248 H #2 2 0.0000000000 -0.1603714081 0.1449562248 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47423062 1.20537421 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2179066462 H #2 y 2.7711941432 H #2 z 2.2179066462 C #1 0.0000000000 0.0000000000 -2.2179066462 H #2 1 0.0000000000 1.3855970716 1.1089533231 H #2 2 0.0000000000 -1.3855970716 1.1089533231 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0134453200 H #2 y -0.0144116991 H #2 z -0.0134453200 C #1 0.0000000000 0.0000000000 0.0134453200 H #2 1 0.0000000000 -0.0072058495 -0.0067226600 H #2 2 0.0000000000 0.0072058495 -0.0067226600 Molecular gradient norm 0.239E-01 Total dipole moment ------------------- au Debye z -0.67327337 -1.71129050 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.11 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.25 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.14 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.14 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5176884798 H #2 y 0.6622490475 H #2 z 0.5176884798 C #1 0.0000000000 0.0000000000 -0.5176884798 H #2 1 0.0000000000 0.3311245238 0.2588442399 H #2 2 0.0000000000 -0.3311245238 0.2588442399 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5479055224 H #2 y -5.8663000346 H #2 z -4.5479055224 C #1 0.0000000000 0.0000000000 4.5479055224 H #2 1 0.0000000000 -2.9331500173 -2.2739527612 H #2 2 0.0000000000 2.9331500173 -2.2739527612 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364172 H #2 y 0.0429658212 H #2 z 0.0408364172 C #1 0.0000000000 0.0000000000 -0.0408364172 H #2 1 0.0000000000 0.0214829106 0.0204182086 H #2 2 0.0000000000 -0.0214829106 0.0204182086 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42697570 1.08526417 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0774938908 H #2 y 2.6630356434 H #2 z 2.0774938908 C #1 0.0000000000 0.0000000000 -2.0774938908 H #2 1 0.0000000000 1.3315178217 1.0387469454 H #2 2 0.0000000000 -1.3315178217 1.0387469454 Kinetic energy integral gradient -------------------------------- C #1 z -0.5964577021 H #2 y 0.5754376145 H #2 z 0.5964577021 C #1 0.0000000000 0.0000000000 -0.5964577021 H #2 1 0.0000000000 0.2877188073 0.2982288511 H #2 2 0.0000000000 -0.2877188073 0.2982288511 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6947518192 H #2 y -5.8011625392 H #2 z -5.6947518192 C #1 0.0000000000 0.0000000000 5.6947518192 H #2 1 0.0000000000 -2.9005812696 -2.8473759096 H #2 2 0.0000000000 2.9005812696 -2.8473759096 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364172 H #2 y 0.0429658212 H #2 z 0.0408364172 C #1 0.0000000000 0.0000000000 -0.0408364172 H #2 1 0.0000000000 0.0214829106 0.0204182086 H #2 2 0.0000000000 -0.0214829106 0.0204182086 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.62181085 4.12223271 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9806232867 H #2 y 2.7203522301 H #2 z 2.9806232867 C #1 0.0000000000 0.0000000000 -2.9806232867 H #2 1 0.0000000000 1.3601761150 1.4903116434 H #2 2 0.0000000000 -1.3601761150 1.4903116434 Evaluation of 2e integral derivatives required 0.04 seconds. Molecular gradient ------------------ C #1 z 0.0000000012 H #2 y 0.0000000001 H #2 z -0.0000000012 C #1 0.0000000000 0.0000000000 0.0000000012 H #2 1 0.0000000000 0.0000000001 -0.0000000006 H #2 2 0.0000000000 -0.0000000001 -0.0000000006 Molecular gradient norm 0.176E-08 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663911017 @CHECKOUT-I, Total execution time : 0.0800 seconds. 0.15 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 8. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 6.754799933286208E-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12748 0.0000000 [R ] 2.12748 0.0000000 [A ] 1.76573 0.0000000 7 -1 0 **** Hessian from cycle 7 read. BFGS update using last two gradients and previous step. Optimization cycle 8. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.308355 0.038161 A 0.038161 0.159216 The eigenvectors of the Hessian matrix: 1 2 R 0.234304 0.972163 A -0.972163 0.234304 The eigenvalues of the Hessian matrix: 0.15002 0.31755 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000004 -0.0000000009 1.1258122419 1.1258122409 A -0.0000000011 0.0000004286 101.1688603803 101.1688608089 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000001 Updating structure... Rotational constants (in cm-1): 7.0046868928 11.0556390856 19.1168116797 Rotational constants (in MHz): 209995.2595298405 331439.7680571951 573107.6765484514 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.19426736 H 1 0.00000000 -1.64360608 -1.15655406 H 1 0.00000000 1.64360608 -1.15655406 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12581 0.00000 H [ 3] 1.12581 1.73952 0.00000 Rotational constants (in cm-1): 7.0046868928 19.1168116797 11.0556390856 Rotational constants (in MHz): 209995.2595298403 573107.6765484511 331439.7680571949 There are 24 basis functions. 0.17 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** Geometry optimization at the MkMRCCSD level 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.194267355225291 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 1.00000000 1 2 1 1 H #2 0.000000000000000 -1.643606084660346 -1.156554055388934 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 : 5.9446924938 a.u. required memory for a1 array 5013204 words required memory for a2 array 2046060 words basis number: 6 15 basis number: 1 5 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.01000 seconds. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.03 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 0 1 0 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 62156 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -35.0758141229258 -34.7027795886106 Current expansion coefficients: c1= 0.9763438 c2=-0.2162238 1 -35.095053484014841 0.1117388702D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -36.8978128694889 -37.3808648726789 Current expansion coefficients: c1= 0.0122953 c2=-0.9999244 2 -37.380937919827232 0.1068810792D+02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.4293133368672 -38.3392678362819 Current expansion coefficients: c1= 0.9208023 c2=-0.3900297 3 -38.449001352828624 0.2737448639D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8563702172252 -38.6082333497465 Current expansion coefficients: c1= 0.9754306 c2=-0.2203068 4 -38.869708286897882 0.2261772859D+01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8787261122244 -38.4893580888262 Current expansion coefficients: c1= 0.9747459 c2=-0.2233167 5 -38.900295370949600 0.2819395338D+00 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8793731997186 -38.4075117141025 Current expansion coefficients: c1= 0.9784338 c2=-0.2065607 6 -38.901384599983167 0.6214424104D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8798692255246 -38.3767957659826 Current expansion coefficients: c1= 0.9798708 c2=-0.1996327 7 -38.901654757690842 0.3924035472D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800052333698 -38.3623272657887 Current expansion coefficients: c1= 0.9801801 c2=-0.1981086 8 -38.902053181460388 0.1939781810D-01 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800515243643 -38.3808727722382 Current expansion coefficients: c1= 0.9794961 c2=-0.2014631 9 -38.902101817890035 0.3656940504D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800469970122 -38.3755212360671 Current expansion coefficients: c1= 0.9796702 c2=-0.2006150 10 -38.902129829085055 0.3858664651D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800799339332 -38.3804903742481 Current expansion coefficients: c1= 0.9795089 c2=-0.2014008 11 -38.902133508446184 0.3708661849D-02 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800822931165 -38.3793496378358 Current expansion coefficients: c1= 0.9795536 c2=-0.2011835 12 -38.902134459584218 0.8331769239D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800833848444 -38.3792392186762 Current expansion coefficients: c1= 0.9795587 c2=-0.2011584 13 -38.902134479915709 0.1252941667D-03 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836332077 -38.3792368038998 Current expansion coefficients: c1= 0.9795590 c2=-0.2011569 14 -38.902134481600420 0.4004828655D-04 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800836836210 -38.3792287581472 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 15 -38.902134481646407 0.5274815735D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837017681 -38.3792290948185 Current expansion coefficients: c1= 0.9795594 c2=-0.2011552 16 -38.902134481655814 0.1906095524D-05 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837020460 -38.3792288590982 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 17 -38.902134481656120 0.3460909031D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837033025 -38.3792289647386 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 18 -38.902134481656269 0.2864313008D-06 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837032530 -38.3792289502415 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 19 -38.902134481656311 0.4039438982D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031677 -38.3792289515646 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 20 -38.902134481656269 0.1119106550D-07 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031633 -38.3792289521791 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 21 -38.902134481656290 0.1648872824D-08 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031602 -38.3792289523257 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 22 -38.902134481656283 0.3091328161D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. h11 and h22 -38.8800837031598 -38.3792289523184 Current expansion coefficients: c1= 0.9795594 c2=-0.2011551 23 -38.902134481656340 0.1512873155D-09 current occupation vectors det #1: 3 0 1 0 det #2: 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 7.99999999999999 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. DIAGONAL FOCK MATRIX ELEMENTS (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2909311713 -307.2418617825 A1 A1 (1) 2 2 -0.8005938681 -21.7852670282 A1 A1 (1) 3 16 -0.5489875119 -14.9387098993 B2 B2 (3) 4 3 -0.4541490108 -12.3580230449 A1 A1 (1) 5 12 0.1857305643 5.0539856723 B1 B1 (2) 6 4 0.1961330412 5.3370514640 A1 A1 (1) 7 17 0.2597884801 7.0692040437 B2 B2 (3) 8 18 0.5865304221 15.9603044371 B2 B2 (3) 9 13 0.6833370630 18.5945471000 B1 B1 (2) 10 5 0.6952745615 18.9193829530 A1 A1 (1) 11 6 0.7807710606 21.2458610057 A1 A1 (1) 12 19 0.8578550062 23.3434218342 B2 B2 (3) 13 7 1.0085159864 27.4431155932 A1 A1 (1) 14 8 1.1987811854 32.6204949523 A1 A1 (1) 15 14 1.2153094152 33.0702509567 B1 B1 (2) 16 23 1.2166336585 33.1062854488 A2 A2 (4) 17 9 1.7393328349 47.3296533596 A1 A1 (1) 18 20 1.7585930759 47.8537511710 B2 B2 (3) 19 21 1.9199289077 52.2439224130 B2 B2 (3) 20 24 1.9982555459 54.3752986281 A2 A2 (4) 21 15 2.0095218739 54.6818710051 B1 B1 (2) 22 10 2.2937146751 62.4151503971 A1 A1 (1) 23 11 2.6232179503 71.3813904887 A1 A1 (1) 24 22 2.7230625942 74.0983014156 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.14 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation The following 2 MOs will be doubled: 4 5 There are 2 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 2350 AO integrals were read. 3613 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2860 AO integrals were read. 4137 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 4467 AO integrals were read. 6490 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1735 AO integrals were read. 2520 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2909312 1 14 2.6232180 1 2 -0.8005939 1 15 0.1857306 2 3 -0.4541490 1 16 0.6833371 2 4 0.1857306 2 17 1.2153094 2 5 -0.5489875 3 18 2.0095219 2 6 -0.4541490 1 19 0.2597885 3 7 0.1961330 1 20 0.5865304 3 8 0.6952746 1 21 0.8578550 3 9 0.7807711 1 22 1.7585931 3 10 1.0085160 1 23 1.9199289 3 11 1.1987812 1 24 2.7230626 3 12 1.7393328 1 25 1.2166337 4 13 2.2937147 1 26 1.9982555 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.01 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 762 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 7192 PPPH 6497 PPHH 1550 PHPH 1004 PHHH 468 HHHH 49 TOTAL 16760 Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 9 6]-0.62586 [ 4 4 6 9]-0.62586 [ 4 4 7 7]-0.37943 [ 4 4 16 15]-0.30109 [ 4 4 15 16]-0.30109 [ 4 4 8 6] 0.29194 [ 4 4 6 8] 0.29194 [ 4 3 16 6]-0.25972 [ 3 4 6 16]-0.25972 [ 5 5 6 6]-0.16936 [ 5 3 19 6]-0.12686 [ 3 5 6 19]-0.12686 [ 4 5 15 19]-0.12102 [ 5 4 19 15]-0.12102 [ 3 3 8 6]-0.10799 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 1.3467606410. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.08 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xecc @GETMEM-I, Allocated 762 MB of main memory. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 6 6] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.880083703160 0.107380044711 0.107380044711 -38.379228952308 ------------------------------------------------------------ Mk-MRCC Energy -38.9021344816563 ------------------------------------------------------------ Eigenvector -0.979559396900950 0.201155134021099 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003106372-0.0065775000 3 8 T2 AB 0.0000583196-0.0311397454 3 3 8 8 ------------------------------------------------------------------- The total correlation energy is -0.105443342044 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.31139745E-01. Largest element of DIIS residual : -0.31139745E-01. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0056290898-0.1481467466 2 6 T2 AB 0.0000600569-0.0401716521 4 4 16 16 ------------------------------------------------------------------- The total correlation energy is -0.247399576472 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.14814675E+00. Largest element of DIIS residual : -0.14814675E+00. CPU: This iteration required 0.0 seconds. Iteration Nr. 2 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.105443342044 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.247399576472 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -38.985527045204 0.071268766267 0.074924373301 -38.626628528780 ------------------------------------------------------------ Mk-MRCC Energy -38.9998348614989 ------------------------------------------------------------ Eigenvector -0.980437388009577 0.196831217526482 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002338678-0.0038581374 2 12 T2 AB 0.0000139103 0.0082525794 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.123253278356 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.82525794E-02. Largest element of DIIS residual : 0.55174709E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021010924-0.0647873356 2 6 T2 AB 0.0000173109-0.0111935544 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.306533266186 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.64787336E-01. Largest element of DIIS residual : -0.42329494E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 3 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.127049338470 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.322478528181 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.007133041630 0.061037736989 0.066822372802 -38.701707480489 ------------------------------------------------------------ Mk-MRCC Energy -39.0199493514504 ------------------------------------------------------------ Eigenvector -0.978658704256809 0.205492434367749 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000567684-0.0011051293 2 12 T2 AB 0.0000043303 0.0051174623 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.128968719253 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51174623E-02. Largest element of DIIS residual : 0.44592833E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0009967575-0.0354838075 2 6 T2 AB 0.0000071925-0.0075127057 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.338878240918 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.35483807E-01. Largest element of DIIS residual : -0.24086916E-01. CPU: This iteration required 0.0 seconds. Iteration Nr. 4 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130288409343 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.351521537334 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010372112503 0.057658311793 0.063186355940 -38.730750489642 ------------------------------------------------------------ Mk-MRCC Energy -39.0228448576529 ------------------------------------------------------------ Eigenvector -0.977392860426438 0.211431304180400 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263230-0.0007356081 3 7 T2 AB 0.0000018118 0.0026101464 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130395475791 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.26101464E-02. Largest element of DIIS residual : 0.17654338E-02. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003876350-0.0141359579 2 6 T2 AB 0.0000034832-0.0032429291 2 4 6 17 ------------------------------------------------------------------- The total correlation energy is -0.355611263171 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.14135958E-01. Largest element of DIIS residual : -0.27937540E-02. CPU: This iteration required 0.0 seconds. Iteration Nr. 5 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130840507960 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364634934288 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.010924211120 0.056341122672 0.061293924649 -38.743863886596 ------------------------------------------------------------ Mk-MRCC Energy -39.0232832971303 ------------------------------------------------------------ Eigenvector -0.976775112320636 0.214267076217995 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000145812-0.0003968875 3 7 T2 AB 0.0000009361 0.0014628987 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130857098744 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.14628987E-02. Largest element of DIIS residual : 0.79088865E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00877 [ 3 8 ]-0.00782 [ 2 12 ]-0.00669 [ 2 9 ] 0.00619 [ 5 21 ] 0.00493 [ 5 23 ] 0.00450 [ 2 7 ] 0.00445 [ 5 20 ] 0.00293 [ 5 24 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 9 ] 0.00189 [ 3 11 ]-0.00169 [ 2 10 ]-0.00150 [ 3 10 ] 0.00095 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0179989557. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04555 [ 2 3 15 15] 0.04555 [ 3 3 8 8]-0.04113 [ 5 5 19 19]-0.03743 [ 5 5 21 21]-0.03323 [ 5 5 9 9]-0.03259 [ 5 5 21 19]-0.02985 [ 5 5 19 21]-0.02985 [ 5 5 20 20]-0.02904 [ 2 2 9 9]-0.02818 [ 2 2 7 7]-0.02797 [ 3 3 17 15] 0.02767 [ 3 3 15 17] 0.02767 [ 2 2 17 17]-0.02628 [ 3 3 19 19]-0.02614 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2358256671. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000583696-0.0018455499 2 6 T2 AB 0.0000011232-0.0012145430 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365109916283 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.18455499E-02. Largest element of DIIS residual : -0.92080619E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32540 [ 4 17 ] 0.16482 [ 4 16 ]-0.11846 [ 4 18 ] 0.05064 [ 5 20 ]-0.02772 [ 5 23 ] 0.02475 [ 2 7 ]-0.02012 [ 5 19 ] 0.01683 [ 5 21 ] 0.01320 [ 2 11 ] 0.01292 [ 2 9 ]-0.00960 [ 1 6 ] 0.00944 [ 2 10 ] 0.00682 [ 2 13 ]-0.00476 [ 5 24 ]-0.00414 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3903361224. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05728 [ 5 5 6 6]-0.04363 [ 5 5 19 19]-0.03812 [ 4 2 17 6]-0.03471 [ 2 4 6 17]-0.03471 [ 5 5 21 21]-0.03327 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03023 [ 5 5 19 21]-0.03023 [ 5 5 9 9]-0.02936 [ 2 2 7 7]-0.02673 [ 4 4 12 6]-0.02622 [ 4 4 6 12]-0.02622 [ 5 4 21 16]-0.02575 [ 4 5 16 21]-0.02575 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2427139795. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 6 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.130982789330 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365920996498 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011066492490 0.056165218507 0.059955090208 -38.745149948807 ------------------------------------------------------------ Mk-MRCC Energy -39.0231781789210 ------------------------------------------------------------ Eigenvector -0.977529581551944 0.210798285550148 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083605-0.0002600488 3 7 T2 AB 0.0000004585 0.0006205472 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.130986735392 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.62054718E-03. Largest element of DIIS residual : 0.29963232E-03. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000045109-0.0000985737 5 19 T2 AB 0.0000003716-0.0006100990 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365835139901 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.61009902E-03. Largest element of DIIS residual : -0.47118754E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 7 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131030042057 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.365825592071 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011113745217 0.056190692210 0.059091724213 -38.745054544379 ------------------------------------------------------------ Mk-MRCC Energy -39.0230575198532 ------------------------------------------------------------ Eigenvector -0.978147337689522 0.207912928339965 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019285-0.0000593375 2 7 T2 AB 0.0000001299 0.0001738874 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131034118628 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.17388739E-03. Largest element of DIIS residual : 0.60353238E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039900-0.0001295486 2 6 T2 AB 0.0000001578-0.0002945413 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.365903754164 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.29454128E-03. Largest element of DIIS residual : -0.14287509E-03. CPU: This iteration required 0.0 seconds. Iteration Nr. 8 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051845016 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027360864 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011135548176 0.056174524117 0.058881846758 -38.745256313172 ------------------------------------------------------------ Mk-MRCC Energy -39.0230427519101 ------------------------------------------------------------ Eigenvector -0.978264530991663 0.207360814532691 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006875 0.0000164068 3 9 T2 AB 0.0000000314 0.0000237957 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131048630898 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23795734E-04. Largest element of DIIS residual : 0.17439551E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006367 0.0000145306 2 6 T2 AB 0.0000000489-0.0000886210 4 4 6 7 ------------------------------------------------------------------- The total correlation energy is -0.366024885048 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.88620982E-04. Largest element of DIIS residual : -0.35449694E-04. CPU: This iteration required 0.0 seconds. Iteration Nr. 9 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131052313507 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366027818519 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011136016667 0.056173993124 0.058849561800 -38.745256770827 ------------------------------------------------------------ Mk-MRCC Energy -39.0230368515688 ------------------------------------------------------------ Eigenvector -0.978286627352329 0.207256543307097 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004564 0.0000145020 3 7 T2 AB 0.0000000104 0.0000167767 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050523421 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.16776710E-04. Largest element of DIIS residual : 0.15599639E-04. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003557 0.0000101820 2 6 T2 AB 0.0000000115-0.0000174639 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366020533263 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17463878E-04. Largest element of DIIS residual : 0.55955447E-05. CPU: This iteration required 0.0 seconds. Iteration Nr. 10 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131051148881 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366012292563 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134852041 0.056175934441 0.058843892142 -38.745241244871 ------------------------------------------------------------ Mk-MRCC Energy -39.0230343919051 ------------------------------------------------------------ Eigenvector -0.978292651880653 0.207228104455741 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002572 0.0000080975 3 7 T2 AB 0.0000000047 0.0000075995 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050679297 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.80974826E-05. Largest element of DIIS residual : 0.53538821E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00406 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176524634. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04824 [ 2 3 15 15] 0.04824 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02800 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368309760. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001196 0.0000025770 5 19 T2 AB 0.0000000027-0.0000023777 4 4 7 6 ------------------------------------------------------------------- The total correlation energy is -0.366012461014 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.25769836E-05. Largest element of DIIS residual : -0.30267762E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908192161. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04390 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02668 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424632874. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 11 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050636438 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366011751009 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134339598 0.056176019666 0.058840054868 -38.745240703318 ------------------------------------------------------------ Mk-MRCC Energy -39.0230331514681 ------------------------------------------------------------ Eigenvector -0.978295285723831 0.207215670089227 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000995 0.0000029527 3 7 T2 AB 0.0000000019 0.0000040391 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050584823 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.40391482E-05. Largest element of DIIS residual : 0.24150196E-05. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000699-0.0000021251 2 6 T2 AB 0.0000000010 0.0000008531 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366012588777 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.21251173E-05. Largest element of DIIS residual : -0.87489657E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 12 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050537712 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366013842578 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134240872 0.056175828300 0.058838614036 -38.745242794887 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328244348 ------------------------------------------------------------ Eigenvector -0.978295948617375 0.207212540447798 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000007400 3 7 T2 AB 0.0000000006 0.0000010416 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050576427 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.10415911E-05. Largest element of DIIS residual : -0.39779429E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000123-0.0000003621 2 6 T2 AB 0.0000000002-0.0000002091 2 2 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014014602 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.36207978E-06. Largest element of DIIS residual : -0.22184807E-06. CPU: This iteration required 0.0 seconds. Iteration Nr. 13 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050566106 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014263212 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134269266 0.056175789509 0.058838434524 -38.745243215520 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328262499 ------------------------------------------------------------ Eigenvector -0.978296013441410 0.207212234399044 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000030-0.0000000511 5 19 T2 AB 0.0000000003 0.0000004778 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050547340 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.47784581E-06. Largest element of DIIS residual : 0.28825994E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012-0.0000000238 5 20 T2 AB 0.0000000000 0.0000000499 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014275131 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.49937143E-07. Largest element of DIIS residual : 0.38880946E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 14 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050545296 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014299126 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134248456 0.056175787072 0.058838528005 -38.745243251434 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328254029 ------------------------------------------------------------ Eigenvector -0.978295941146486 0.207212575719505 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000457 2 7 T2 AB 0.0000000001 0.0000001896 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050531272 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.18963040E-06. Largest element of DIIS residual : 0.12422342E-06. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000154 2 7 T2 AB 0.0000000000 0.0000000212 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014298337 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.21159682E-07. Largest element of DIIS residual : 0.16429167E-07. CPU: This iteration required 0.0 seconds. Iteration Nr. 15 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050521424 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014299782 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134224584 0.056175787657 0.058838653351 -38.745243252090 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328269641 ------------------------------------------------------------ Eigenvector -0.978295851797608 0.207212997554672 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000000254 3 7 T2 AB 0.0000000001-0.0000000738 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050514226 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.73831993E-07. Largest element of DIIS residual : -0.60698202E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533443. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368299533. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000067 2 6 T2 AB 0.0000000000 0.0000000076 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014297276 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.76229405E-08. Largest element of DIIS residual : 0.61625323E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908252006. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633795. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 16 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050507484 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014296356 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134210644 0.056175788127 0.058838730145 -38.745243248664 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328284430 ------------------------------------------------------------ Eigenvector -0.978295797715914 0.207213252885484 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000056 2 9 T2 AB 0.0000000000-0.0000000345 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050505195 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.34548592E-07. Largest element of DIIS residual : -0.17116524E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000039 2 6 T2 AB 0.0000000000 0.0000000036 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014294482 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.38796371E-08. Largest element of DIIS residual : 0.25189329E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 17 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050500681 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014292663 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203841 0.056175788552 0.058838774061 -38.745243244971 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328303698 ------------------------------------------------------------ Eigenvector -0.978295767213546 0.207213396893298 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000073 3 7 T2 AB 0.0000000000-0.0000000131 2 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050501039 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13091437E-07. Largest element of DIIS residual : -0.10634022E-07. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000015 2 6 T2 AB 0.0000000000 0.0000000014 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014291825 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.15343655E-08. Largest element of DIIS residual : 0.13671293E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 18 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050500189 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014291469 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203349 0.056175788712 0.058838785780 -38.745243243777 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328321540 ------------------------------------------------------------ Eigenvector -0.978295759297541 0.207213434266331 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000056 3 7 T2 AB 0.0000000000-0.0000000049 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050500190 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.55710810E-08. Largest element of DIIS residual : 0.37465114E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000013 2 7 T2 AB 0.0000000000 0.0000000005 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014290762 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13411396E-08. Largest element of DIIS residual : 0.13032908E-08. CPU: This iteration required 0.0 seconds. Iteration Nr. 19 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499899 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014290573 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203059 0.056175788829 0.058838790807 -38.745243242881 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328328378 ------------------------------------------------------------ Eigenvector -0.978295755947524 0.207213450082426 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000036 3 7 T2 AB 0.0000000000-0.0000000019 5 5 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499924 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.35677931E-08. Largest element of DIIS residual : 0.23414518E-08. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000008 2 6 T2 AB 0.0000000000 0.0000000002 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.366014290160 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.81694396E-09. Largest element of DIIS residual : 0.38131993E-09. CPU: This iteration required 0.0 seconds. Iteration Nr. 20 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499925 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289711 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134203085 0.056175788927 0.058838792119 -38.745243242019 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328331020 ------------------------------------------------------------ Eigenvector -0.978295755181114 0.207213453700800 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 7 T2 AB 0.0000000000-0.0000000008 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499821 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10639941E-08. Largest element of DIIS residual : 0.57076625E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ]-0.00862 [ 3 8 ]-0.00765 [ 2 12 ]-0.00666 [ 2 9 ] 0.00606 [ 5 21 ] 0.00495 [ 5 23 ] 0.00446 [ 2 7 ] 0.00407 [ 5 24 ] 0.00288 [ 5 20 ] 0.00287 [ 2 14 ]-0.00259 [ 5 19 ] 0.00208 [ 3 11 ]-0.00173 [ 3 9 ] 0.00159 [ 2 10 ]-0.00148 [ 3 10 ] 0.00101 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.0176533577. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 15 15] 0.04825 [ 2 3 15 15] 0.04825 [ 3 3 8 8]-0.04102 [ 5 5 19 19]-0.03731 [ 5 5 21 21]-0.03317 [ 5 5 9 9]-0.03255 [ 5 5 21 19]-0.02977 [ 5 5 19 21]-0.02977 [ 5 5 20 20]-0.02907 [ 2 2 9 9]-0.02822 [ 2 2 7 7]-0.02799 [ 3 3 17 15] 0.02799 [ 3 3 15 17] 0.02799 [ 3 3 19 19]-0.02606 [ 2 2 17 17]-0.02592 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2368298815. ----------------------------------------------------------------------------- Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000003 2 6 T2 AB 0.0000000000 0.0000000001 5 5 19 19 ------------------------------------------------------------------- The total correlation energy is -0.366014289587 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.25914526E-09. Largest element of DIIS residual : 0.11919245E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 2 6 ]-0.32601 [ 4 17 ] 0.16484 [ 4 16 ]-0.11842 [ 4 18 ] 0.05065 [ 5 20 ]-0.02766 [ 5 23 ] 0.02474 [ 2 7 ]-0.02004 [ 5 19 ] 0.01658 [ 5 21 ] 0.01307 [ 2 11 ] 0.01289 [ 2 9 ]-0.00958 [ 1 6 ] 0.00944 [ 2 10 ] 0.00680 [ 2 13 ]-0.00475 [ 2 8 ]-0.00415 ----------------------------------------------------------------------------- Norm of T1AA vector ( 37 symmetry allowed elements): 0.3908251873. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 16 16]-0.05733 [ 5 5 6 6]-0.04389 [ 5 5 19 19]-0.03798 [ 4 2 17 6]-0.03488 [ 2 4 6 17]-0.03488 [ 5 5 21 21]-0.03317 [ 5 5 20 20]-0.03116 [ 5 5 21 19]-0.03010 [ 5 5 19 21]-0.03010 [ 5 5 9 9]-0.02945 [ 2 2 7 7]-0.02667 [ 4 4 12 6]-0.02614 [ 4 4 6 12]-0.02614 [ 5 4 21 16]-0.02572 [ 4 5 16 21]-0.02572 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2995 symmetry allowed elements): 0.2424633753. ----------------------------------------------------------------------------- CPU: This iteration required 0.0 seconds. Iteration Nr. 21 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499793 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289505 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202953 0.056175788947 0.058838792703 -38.745243241813 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330840 ------------------------------------------------------------ Eigenvector -0.978295754793242 0.207213455532019 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 7 T2 AB 0.0000000000-0.0000000003 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499747 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.37505818E-09. Largest element of DIIS residual : -0.23967960E-09. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 2 6 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014289454 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.97279018E-10. Largest element of DIIS residual : -0.45414149E-10. Amplitude equations converged in 21 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 22 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499720 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289385 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202880 0.056175788957 0.058838792948 -38.745243241694 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330591 ------------------------------------------------------------ Eigenvector -0.978295754632137 0.207213456292631 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 9 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499703 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.12621974E-09. Largest element of DIIS residual : -0.80116874E-10. Determinant 2 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 2 7 T2 AB 0.0000000000 0.0000000000 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.366014289388 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.30584653E-10. Largest element of DIIS residual : -0.10387693E-10. Amplitude equations converged in 22 iterations. CPU: This iteration required 0.0 seconds. Iteration Nr. 23 Determinant 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.131050499691 a.u. Determinant 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366014289392 a.u. -------------------------------------------------------------------------------- HEFF Column 1 Column 2 -39.011134202851 0.056175788956 0.058838793062 -38.745243241700 ------------------------------------------------------------ Mk-MRCC Energy -39.0230328330525 ------------------------------------------------------------ Eigenvector -0.978295754548882 0.207213456685695 -------------------------------------------------------------------------------- Determinant 1 Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 7 T2 AB 0.0000000000-0.0000000001 3 2 15 15 ------------------------------------------------------------------- The total correlation energy is -0.131050499685 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.66157801E-10. Largest element of DIIS residual : -0.54452879E-10. Amplitude equations converged in 23 iterations. -------------------------------------------------------------------------------- Summary of iterative solution of CC equations ------------------------------------------------------------ Correlation Total Iteration Energy Energy ------------------------------------------------------------ 1 0.0000000000000284 -38.902134481656 2 -0.0977003798425429 -38.999834861499 3 -0.1178148697940884 -39.019949351450 4 -0.1207103759965378 -39.022844857653 5 -0.1211488154739868 -39.023283297130 6 -0.1210436972646889 -39.023178178921 7 -0.1209230381968354 -39.023057519853 8 -0.1209082702537785 -39.023042751910 9 -0.1209023699124572 -39.023036851569 10 -0.1208999102487240 -39.023034391905 11 -0.1208986698117371 -39.023033151468 12 -0.1208983427784105 -39.023032824435 13 -0.1208983445935914 -39.023032826250 14 -0.1208983437465321 -39.023032825403 15 -0.1208983453077792 -39.023032826964 16 -0.1208983467866886 -39.023032828443 17 -0.1208983487134532 -39.023032830370 18 -0.1208983504977041 -39.023032832154 19 -0.1208983511814523 -39.023032832838 20 -0.1208983514456463 -39.023032833102 21 -0.1208983514276909 -39.023032833084 22 -0.1208983514027580 -39.023032833059 23 -0.1208983513961925 -39.023032833053 ------------------------------------------------------------ A miracle come to pass. The CC iterations have converged. ------------------------------------------------------------ Reference Energy : -38.90213448165634 Mk-MRCCSD Correlation Energy : -0.12089835139619 Total Mk-MRCCSD Energy : -39.02303283305253 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1900 seconds. 10.81 seconds walltime passed --executable xecc finished with status 0 --invoking executable xlcc @GETMEM-I, Allocated 762 MB of main memory. Lambda equations are solved for CCSD Determinant 1 The total correlation energy is -0.130656410188 a.u. The total correlation energy is -0.131054356723 a.u. Pseudoenergy for determinant 1: -39.01113805988341 Determinant 2 The total correlation energy is -0.130654382861 a.u. The total correlation energy is -0.364735058404 a.u. Pseudoenergy for determinant 2: -38.74396401071266 Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.148980825252 a.u. Pseudoenergy for determinant 1: -39.02906452841236 Convergence information after 1 iterations: Largest element of residual vector : -0.19488338E+00. Largest element of DIIS residual : -0.19488338E+00. The total correlation energy is -0.680547365364 a.u. Pseudoenergy for determinant 2: -39.05977631767232 Convergence information after 1 iterations: Largest element of residual vector : -0.32640048E+01. Largest element of DIIS residual : -0.32640048E+01. The total correlation energy is -0.142326620011 a.u. Pseudoenergy for determinant 1: -39.02241032317148 Convergence information after 2 iterations: Largest element of residual vector : -0.19515168E-01. Largest element of DIIS residual : -0.18546897E-01. The total correlation energy is -0.602940017634 a.u. Pseudoenergy for determinant 2: -38.98216896994213 Convergence information after 2 iterations: Largest element of residual vector : -0.25449693E+00. Largest element of DIIS residual : 0.13712374E+00. The total correlation energy is -0.141319444642 a.u. Pseudoenergy for determinant 1: -39.02140314780230 Convergence information after 3 iterations: Largest element of residual vector : -0.98929691E-02. Largest element of DIIS residual : -0.61519760E-02. The total correlation energy is -0.651442436193 a.u. Pseudoenergy for determinant 2: -39.03067138850102 Convergence information after 3 iterations: Largest element of residual vector : -0.55622945E+00. Largest element of DIIS residual : -0.39004476E-01. The total correlation energy is -0.140547481766 a.u. Pseudoenergy for determinant 1: -39.02063118492628 Convergence information after 4 iterations: Largest element of residual vector : -0.64511900E-02. Largest element of DIIS residual : -0.41056474E-02. The total correlation energy is -0.638367789739 a.u. Pseudoenergy for determinant 2: -39.01759674204722 Convergence information after 4 iterations: Largest element of residual vector : 0.64030515E-01. Largest element of DIIS residual : 0.89441033E-02. The total correlation energy is -0.140054997856 a.u. Pseudoenergy for determinant 1: -39.02013870101590 Convergence information after 5 iterations: Largest element of residual vector : -0.26599430E-02. Largest element of DIIS residual : -0.19080240E-02. The total correlation energy is -0.642097999828 a.u. Pseudoenergy for determinant 2: -39.02132695213639 Convergence information after 5 iterations: Largest element of residual vector : -0.19068721E-01. Largest element of DIIS residual : 0.37430899E-02. The total correlation energy is -0.139838872478 a.u. Pseudoenergy for determinant 1: -39.01992257563776 Convergence information after 6 iterations: Largest element of residual vector : -0.58726994E-03. Largest element of DIIS residual : -0.32858478E-03. The total correlation energy is -0.641990318111 a.u. Pseudoenergy for determinant 2: -39.02121927041925 Convergence information after 6 iterations: Largest element of residual vector : -0.11358389E-01. Largest element of DIIS residual : 0.79799184E-03. The total correlation energy is -0.139828991605 a.u. Pseudoenergy for determinant 1: -39.01991269476481 Convergence information after 7 iterations: Largest element of residual vector : -0.25471956E-03. Largest element of DIIS residual : 0.14619269E-03. The total correlation energy is -0.642033336737 a.u. Pseudoenergy for determinant 2: -39.02126228904542 Convergence information after 7 iterations: Largest element of residual vector : -0.45699313E-02. Largest element of DIIS residual : 0.14988192E-03. The total correlation energy is -0.139832286358 a.u. Pseudoenergy for determinant 1: -39.01991598951781 Convergence information after 8 iterations: Largest element of residual vector : 0.99914385E-04. Largest element of DIIS residual : 0.68583541E-04. The total correlation energy is -0.642029739996 a.u. Pseudoenergy for determinant 2: -39.02125869230449 Convergence information after 8 iterations: Largest element of residual vector : -0.71075863E-03. Largest element of DIIS residual : 0.29706209E-04. The total correlation energy is -0.139833026048 a.u. Pseudoenergy for determinant 1: -39.01991672920830 Convergence information after 9 iterations: Largest element of residual vector : 0.45965475E-04. Largest element of DIIS residual : 0.19113182E-04. The total correlation energy is -0.642024897367 a.u. Pseudoenergy for determinant 2: -39.02125384967496 Convergence information after 9 iterations: Largest element of residual vector : 0.16378154E-03. Largest element of DIIS residual : 0.11548511E-04. The total correlation energy is -0.139831397473 a.u. Pseudoenergy for determinant 1: -39.01991510063322 Convergence information after 10 iterations: Largest element of residual vector : 0.11684226E-04. Largest element of DIIS residual : 0.46397476E-05. The total correlation energy is -0.642026112186 a.u. Pseudoenergy for determinant 2: -39.02125506449446 Convergence information after 10 iterations: Largest element of residual vector : -0.45521049E-04. Largest element of DIIS residual : 0.36866167E-05. The total correlation energy is -0.139830683339 a.u. Pseudoenergy for determinant 1: -39.01991438649917 Convergence information after 11 iterations: Largest element of residual vector : 0.27532958E-05. Largest element of DIIS residual : 0.18929019E-05. The total correlation energy is -0.642025916375 a.u. Pseudoenergy for determinant 2: -39.02125486868358 Convergence information after 11 iterations: Largest element of residual vector : 0.39946634E-05. Largest element of DIIS residual : -0.81322069E-06. The total correlation energy is -0.139830584831 a.u. Pseudoenergy for determinant 1: -39.01991428799099 Convergence information after 12 iterations: Largest element of residual vector : 0.16985097E-05. Largest element of DIIS residual : 0.17029746E-05. The total correlation energy is -0.642025709222 a.u. Pseudoenergy for determinant 2: -39.02125466153068 Convergence information after 12 iterations: Largest element of residual vector : 0.27484056E-05. Largest element of DIIS residual : -0.28384104E-06. The total correlation energy is -0.139830662381 a.u. Pseudoenergy for determinant 1: -39.01991436554087 Convergence information after 13 iterations: Largest element of residual vector : 0.12152362E-05. Largest element of DIIS residual : 0.88139348E-06. The total correlation energy is -0.642025733310 a.u. Pseudoenergy for determinant 2: -39.02125468561821 Convergence information after 13 iterations: Largest element of residual vector : -0.21798134E-06. Largest element of DIIS residual : -0.13460589E-06. The total correlation energy is -0.139830729519 a.u. Pseudoenergy for determinant 1: -39.01991443267852 Convergence information after 14 iterations: Largest element of residual vector : 0.59876719E-06. Largest element of DIIS residual : 0.30709813E-06. The total correlation energy is -0.642025758958 a.u. Pseudoenergy for determinant 2: -39.02125471126633 Convergence information after 14 iterations: Largest element of residual vector : -0.20697184E-06. Largest element of DIIS residual : -0.46323673E-07. The total correlation energy is -0.139830765149 a.u. Pseudoenergy for determinant 1: -39.01991446830881 Convergence information after 15 iterations: Largest element of residual vector : 0.21711425E-06. Largest element of DIIS residual : 0.14639358E-06. The total correlation energy is -0.642025817974 a.u. Pseudoenergy for determinant 2: -39.02125477028253 Convergence information after 15 iterations: Largest element of residual vector : -0.28947313E-06. Largest element of DIIS residual : -0.39931068E-07. The total correlation energy is -0.139830764321 a.u. Pseudoenergy for determinant 1: -39.01991446748064 Convergence information after 16 iterations: Largest element of residual vector : -0.79922609E-07. Largest element of DIIS residual : -0.72714043E-07. The total correlation energy is -0.642025814938 a.u. Pseudoenergy for determinant 2: -39.02125476724672 Convergence information after 16 iterations: Largest element of residual vector : 0.18625244E-06. Largest element of DIIS residual : -0.14812752E-07. The total correlation energy is -0.139830763199 a.u. Pseudoenergy for determinant 1: -39.01991446635903 Convergence information after 17 iterations: Largest element of residual vector : -0.43429547E-07. Largest element of DIIS residual : -0.23858697E-07. The total correlation energy is -0.642025811961 a.u. Pseudoenergy for determinant 2: -39.02125476426893 Convergence information after 17 iterations: Largest element of residual vector : 0.11005137E-06. Largest element of DIIS residual : -0.13209954E-07. The total correlation energy is -0.139830764853 a.u. Pseudoenergy for determinant 1: -39.01991446801288 Convergence information after 18 iterations: Largest element of residual vector : -0.20504206E-07. Largest element of DIIS residual : -0.11067783E-07. The total correlation energy is -0.642025812063 a.u. Pseudoenergy for determinant 2: -39.02125476437084 Convergence information after 18 iterations: Largest element of residual vector : 0.58240969E-07. Largest element of DIIS residual : 0.14378594E-08. The total correlation energy is -0.139830766127 a.u. Pseudoenergy for determinant 1: -39.01991446928704 Convergence information after 19 iterations: Largest element of residual vector : -0.68049568E-08. Largest element of DIIS residual : -0.30905416E-08. The total correlation energy is -0.642025813664 a.u. Pseudoenergy for determinant 2: -39.02125476597178 Convergence information after 19 iterations: Largest element of residual vector : 0.49121684E-08. Largest element of DIIS residual : -0.45959677E-09. The total correlation energy is -0.139830766505 a.u. Pseudoenergy for determinant 1: -39.01991446966466 Convergence information after 20 iterations: Largest element of residual vector : -0.32976392E-08. Largest element of DIIS residual : -0.24000396E-08. The total correlation energy is -0.642025814047 a.u. Pseudoenergy for determinant 2: -39.02125476635555 Convergence information after 20 iterations: Largest element of residual vector : -0.19096733E-08. Largest element of DIIS residual : 0.13899520E-09. The total correlation energy is -0.139830766496 a.u. Pseudoenergy for determinant 1: -39.01991446965604 Convergence information after 21 iterations: Largest element of residual vector : -0.17367097E-08. Largest element of DIIS residual : -0.14396482E-08. The total correlation energy is -0.642025814124 a.u. Pseudoenergy for determinant 2: -39.02125476643234 Convergence information after 21 iterations: Largest element of residual vector : -0.45264770E-09. Largest element of DIIS residual : -0.32977676E-10. The total correlation energy is -0.139830766420 a.u. Pseudoenergy for determinant 1: -39.01991446957991 Convergence information after 22 iterations: Largest element of residual vector : -0.94487809E-09. Largest element of DIIS residual : -0.41091755E-09. The total correlation energy is -0.642025814078 a.u. Pseudoenergy for determinant 2: -39.02125476638672 Convergence information after 22 iterations: Largest element of residual vector : 0.66813577E-09. Largest element of DIIS residual : -0.44112532E-10. The total correlation energy is -0.139830766358 a.u. Pseudoenergy for determinant 1: -39.01991446951815 Convergence information after 23 iterations: Largest element of residual vector : -0.33906852E-09. Largest element of DIIS residual : -0.33568292E-09. The total correlation energy is -0.642025814002 a.u. Pseudoenergy for determinant 2: -39.02125476631011 Convergence information after 23 iterations: Largest element of residual vector : 0.97648112E-09. Largest element of DIIS residual : -0.39199422E-10. The total correlation energy is -0.139830766353 a.u. Pseudoenergy for determinant 1: -39.01991446951255 Convergence information after 24 iterations: Largest element of residual vector : -0.16383350E-09. Largest element of DIIS residual : 0.13604260E-09. The total correlation energy is -0.642025813977 a.u. Pseudoenergy for determinant 2: -39.02125476628533 Convergence information after 24 iterations: Largest element of residual vector : 0.15568347E-08. Largest element of DIIS residual : -0.21171136E-10. The total correlation energy is -0.139830766353 a.u. Pseudoenergy for determinant 1: -39.01991446951322 Convergence information after 25 iterations: Largest element of residual vector : -0.78153248E-10. Largest element of DIIS residual : 0.45282295E-10. Amplitude equations converged in 25 iterations. The total correlation energy is -0.642025813990 a.u. Pseudoenergy for determinant 2: -39.02125476629870 Convergence information after 25 iterations: Largest element of residual vector : 0.69068307E-09. Largest element of DIIS residual : 0.20832081E-10. The total correlation energy is -0.139830766351 a.u. Pseudoenergy for determinant 1: -39.01991446951101 Convergence information after 26 iterations: Largest element of residual vector : 0.49763332E-10. Largest element of DIIS residual : 0.33377586E-10. Amplitude equations converged in 26 iterations. The total correlation energy is -0.642025813994 a.u. Pseudoenergy for determinant 2: -39.02125476630256 Convergence information after 26 iterations: Largest element of residual vector : 0.39743853E-09. Largest element of DIIS residual : -0.12455759E-10. The total correlation energy is -0.139830766349 a.u. Pseudoenergy for determinant 1: -39.01991446950882 Convergence information after 27 iterations: Largest element of residual vector : 0.16141716E-10. Largest element of DIIS residual : 0.63575719E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.642025814003 a.u. Pseudoenergy for determinant 2: -39.02125476631138 Convergence information after 27 iterations: Largest element of residual vector : -0.73073991E-10. Largest element of DIIS residual : 0.51002081E-11. Amplitude equations converged in 27 iterations. The total correlation energy is -0.531413570661 a.u. @CHECKOUT-I, Total execution time : 0.2100 seconds. 8.97 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5552488903 H #2 y 0.6988715799 H #2 z 0.5552488903 C #1 0.0000000000 0.0000000000 -0.5552488903 H #2 1 0.0000000000 0.3494357900 0.2776244451 H #2 2 0.0000000000 -0.3494357900 0.2776244451 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.7599019901 H #2 y -6.0385625583 H #2 z -4.7599019901 C #1 0.0000000000 0.0000000000 4.7599019901 H #2 1 0.0000000000 -3.0192812792 -2.3799509950 H #2 2 0.0000000000 3.0192812792 -2.3799509950 Reorthonormalization gradient ----------------------------- C #1 z -0.2899124479 H #2 y 0.3207428183 H #2 z 0.2899124479 C #1 0.0000000000 0.0000000000 -0.2899124479 H #2 1 0.0000000000 0.1603714092 0.1449562240 H #2 2 0.0000000000 -0.1603714092 0.1449562240 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.47423061 1.20537419 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.2179066309 H #2 y 2.7711941616 H #2 z 2.2179066309 C #1 0.0000000000 0.0000000000 -2.2179066309 H #2 1 0.0000000000 1.3855970808 1.1089533154 H #2 2 0.0000000000 -1.3855970808 1.1089533154 Evaluation of 2e integral derivatives required 0.06 seconds. Molecular gradient ------------------ C #1 z 0.0134453185 H #2 y -0.0144116993 H #2 z -0.0134453185 C #1 0.0000000000 0.0000000000 0.0134453185 H #2 1 0.0000000000 -0.0072058496 -0.0067226593 H #2 2 0.0000000000 0.0072058496 -0.0067226593 Molecular gradient norm 0.239E-01 Total dipole moment ------------------- au Debye z -0.67327337 -1.71129050 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.12 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 762 MB of main memory. CCSD density and intermediates are calculated. Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.53 seconds walltime passed --executable xdens finished with status 0 --invoking executable xcptcscf @GETMEM-I, Allocated 762 MB of main memory. irrepx,irrepy,irrepz 2 3 1 TCSCF Z vector equations are solved for Mk-MRCC gradient There are 3 perturbations within irrep 1 CPTCSCF converged after 24 iterations. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcptcscf finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.19 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 762 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.38 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.5176884767 H #2 y 0.6622490515 H #2 z 0.5176884767 C #1 0.0000000000 0.0000000000 -0.5176884767 H #2 1 0.0000000000 0.3311245257 0.2588442384 H #2 2 0.0000000000 -0.3311245257 0.2588442384 Nuclear attraction integral gradient ------------------------------------ C #1 z 4.5479054977 H #2 y -5.8663000677 H #2 z -4.5479054977 C #1 0.0000000000 0.0000000000 4.5479054977 H #2 1 0.0000000000 -2.9331500338 -2.2739527488 H #2 2 0.0000000000 2.9331500338 -2.2739527488 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364173 H #2 y 0.0429658217 H #2 z 0.0408364173 C #1 0.0000000000 0.0000000000 -0.0408364173 H #2 1 0.0000000000 0.0214829108 0.0204182087 H #2 2 0.0000000000 -0.0214829108 0.0204182087 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.42697570 1.08526416 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.0774938768 H #2 y 2.6630356614 H #2 z 2.0774938768 C #1 0.0000000000 0.0000000000 -2.0774938768 H #2 1 0.0000000000 1.3315178307 1.0387469384 H #2 2 0.0000000000 -1.3315178307 1.0387469384 Kinetic energy integral gradient -------------------------------- C #1 z -0.5964577001 H #2 y 0.5754376183 H #2 z 0.5964577001 C #1 0.0000000000 0.0000000000 -0.5964577001 H #2 1 0.0000000000 0.2877188091 0.2982288501 H #2 2 0.0000000000 -0.2877188091 0.2982288501 Nuclear attraction integral gradient ------------------------------------ C #1 z 5.6947517975 H #2 y -5.8011625702 H #2 z -5.6947517975 C #1 0.0000000000 0.0000000000 5.6947517975 H #2 1 0.0000000000 -2.9005812851 -2.8473758988 H #2 2 0.0000000000 2.9005812851 -2.8473758988 Reorthonormalization gradient ----------------------------- C #1 z -0.0408364173 H #2 y 0.0429658217 H #2 z 0.0408364173 C #1 0.0000000000 0.0000000000 -0.0408364173 H #2 1 0.0000000000 0.0214829108 0.0204182087 H #2 2 0.0000000000 -0.0214829108 0.0204182087 Electronic contributions to dipole moment ----------------------------------------- au Debye z 1.62181084 4.12223268 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.04 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -2.9806232737 H #2 y 2.7203522464 H #2 z 2.9806232737 C #1 0.0000000000 0.0000000000 -2.9806232737 H #2 1 0.0000000000 1.3601761232 1.4903116368 H #2 2 0.0000000000 -1.3601761232 1.4903116368 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ C #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 C #1 0.0000000000 0.0000000000 0.0000000000 H #2 1 0.0000000000 0.0000000000 0.0000000000 H #2 2 0.0000000000 0.0000000000 0.0000000000 Molecular gradient norm 0.721E-11 Total Mk-MRCC Dipole Moment: ---------------------------- X = 0.0000000000 Y = 0.0000000000 Z = -0.6663911018 @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.38 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xjoda JODA beginning optimization cycle # 9. Retrieving information from last optimization cycle. OriVec is 0.000000000000000E+000 -1.00000000000000 3.377399959110599E-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 2.12748 0.0000000 [R ] 2.12748 0.0000000 [A ] 1.76573 0.0000000 8 -1 0 **** Hessian from cycle 8 read. BFGS update using last two gradients and previous step. Optimization cycle 9. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.308863 0.037760 A 0.037760 0.158541 The eigenvectors of the Hessian matrix: 1 2 R 0.230682 0.973029 A -0.973029 0.230682 The eigenvalues of the Hessian matrix: 0.14959 0.31782 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000000 0.0000000000 1.1258122409 1.1258122409 A 0.0000000000 0.0000000013 101.1688608089 101.1688608102 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 -------------------------------------------------------------------------------- RMS gradient is below .10000E-09. Convergence criterion satisfied. Optimization completed. -------------------------------------------------------------------------------- Interatomic distance matrix (Angstroms) C H H [ 1] [ 2] [ 3] C [ 1] 0.00000 H [ 2] 1.12581 0.00000 H [ 3] 1.12581 1.73952 0.00000 @EFOL-I, Writing out completion flag to disk 0.18 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xvprop @GETMEM-I, Allocated 762 MB of main memory. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000001 Electron density 0.0000000 0.0000000 0.1942674 Electron density 0.0000000 -1.6436061 -1.1565541 Electron density 0.0000000 1.6436061 -1.1565541 Field gradient 0.0000000 0.0000000 0.1942674 Field gradient 0.0000000 -1.6436061 -1.1565541 Field gradient 0.0000000 1.6436061 -1.1565541 Potential 0.0000000 0.0000000 0.1942674 Potential 0.0000000 -1.6436061 -1.1565541 Potential 0.0000000 1.6436061 -1.1565541 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. --executable xvprop finished with status 0 --invoking executable xprops @DRVPRP-I, Properties computed from the SCF density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = -0.7179709071 Components of second moment XX = 4.6171339880 YY = 10.7476625328 ZZ = 9.5727881600 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = 1.3908136713 YY = 0.2993437387 ZZ = -1.6901574100 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0525809146 XXY = 0.0000000000 XXZ = 1.1380005865 XYY = 0.0000000000 YYZ = -1.1905815010 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.0610633116 p**4 = -0.0758491594 Total = -0.0147858478 Charge densities at atomic centers Z-matrix Charge center Density 1 121.5448749878 2 0.3714537857 3 0.3714537857 Electric field gradient at atomic centers Z-matrix center 1: XX = 1.4200450412 YY = -0.4042432483 ZZ = -1.0158017929 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.0972739197 YY = 0.0998810191 ZZ = -0.0026070995 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.2153710611 Z-matrix center 3: XX = -0.0972739197 YY = 0.0998810191 ZZ = -0.0026070995 XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.2153710611 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -14.6940107465 2 -1.0816608688 3 -1.0816608688 Contributions from determinant 1 @DRVPRP-I, Properties computed from the correlated density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = -0.7205282836 Components of second moment XX = 4.6011101031 YY = 10.7616656279 ZZ = 9.6318015717 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = 1.4433458097 YY = 0.3068354071 ZZ = -1.7501812169 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -0.0295403848 XXY = 0.0000000000 XXZ = 1.0615593514 XYY = 0.0000000000 YYZ = -1.0320189666 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.0610436780 p**4 = -0.0758414111 Total = -0.0147977331 Charge densities at atomic centers Z-matrix Charge center Density 1 121.5056678785 2 0.3717150711 3 0.3717150711 Electric field gradient at atomic centers Z-matrix center 1: XX = 1.4383415528 YY = -0.4393614998 ZZ = -0.9989800530 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.0973324919 YY = 0.0999035055 ZZ = -0.0025710137 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.2150454004 Z-matrix center 3: XX = -0.0973324919 YY = 0.0999035055 ZZ = -0.0025710137 XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.2150454004 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -14.7026107525 2 -1.0768241551 3 -1.0768241551 Contributions from determinant 2 @DRVPRP-I, Properties computed from the correlated density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = 0.4743068562 Components of second moment XX = 7.4028758709 YY = 10.4719247023 ZZ = 6.2569857151 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = -3.1906984231 YY = 0.3100512142 ZZ = 2.8806472089 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 2.7338746175 XXY = 0.0000000000 XXZ = -1.0625187817 XYY = 0.0000000000 YYZ = -1.6713558358 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.0602498507 p**4 = -0.0747647412 Total = -0.0145148905 Charge densities at atomic centers Z-matrix Charge center Density 1 119.9305740253 2 0.3518921265 3 0.3518921265 Electric field gradient at atomic centers Z-matrix center 1: XX = -1.7513625893 YY = 0.1145380885 ZZ = 1.6368245008 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.1749254393 YY = 0.1417800904 ZZ = 0.0331453489 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.1726104642 Z-matrix center 3: XX = -0.1749254393 YY = 0.1417800904 ZZ = 0.0331453489 XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.1726104642 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -14.7121759325 2 -1.1041808339 3 -1.1041808339 Total Mk-MRCC Dipole Moment: X = -0.2768081108 Y = 0.3060581110 Z = -0.3895829910 Mulliken population analysis of SCF density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 2.00173108 1 S 0.00000206 1 S -0.00437598 1 P 0.01842746 1 P 0.00349384 1 P 0.00000000 1 P 0.00000000 1 P 0.11442495 1 P -0.02319429 1 D 2.80911937 1 D 0.00000000 1 D -0.00000676 1 D 2.83119326 1 D 0.00000000 1 D 11.18537673 2 S 2.48121752 3 S 2.48121752 2 S -0.04423149 3 S -0.04423149 2 P -0.00039050 3 P -0.00039050 2 P 0.06365560 3 P 0.06365560 2 P -0.08664402 3 P -0.08664402 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 18.93619170 2 2.41360710 3 2.41360710 ------------------------------------------------------- Mulliken population analysis of CCSD density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 2.00630872 1 S 0.07837624 1 S -0.02595919 1 P 0.13517644 1 P 0.01598945 1 P 0.00351035 1 P 0.20847689 1 P -0.04034984 1 P 0.04720449 1 D 0.84752790 1 D 0.01142085 1 D 0.01978299 1 D 0.36801847 1 D 0.01388143 1 D 2.26391458 2 S 1.60016064 3 S 1.80386461 2 S -0.29547470 3 S -0.20480068 2 P 0.02390857 3 P 0.07712062 2 P 0.40362872 3 P 0.32655972 2 P -0.04541402 3 P -0.06933012 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 5.95327976 2 1.68680920 3 1.93341415 ------------------------------------------------------- --executable xprops finished with status 0 in gather.sh