Thu Apr 3 09:42:10 CEST 2008 in shell rm -f FILES 0 ************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2007 tcque01.chemie.uni-mainz.de Thu Apr 3 09:42:10 CEST 2008 integer*4 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- mrcc debug F F 1 R R=3.0 *ACES2(CALC=CCSD,BASIS=PVDZ SCF_CONV=12,CC_CONV=12 CC_PROG=ECC UNITS=BOHR MRCC=MK OCCUPATION=3-1-1-0-2-1-1-0 CORE=2-1-1-0-2-1-1-0 ACTIVE=1-0-0-0-1-0-0-0 REF=TCSCF) %mrccinput 1 3 5 3 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 12 *** SCF_CONV ISCFCV 10D- 12 *** 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 3, 1, 1, 0, 2, 1, 1, 0, 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- 12 *** 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 SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 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 BOHR [ 1] *** 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- 7 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 *** RESRAMAN 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 25 *** 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, 1, 1, 0, 2, 1, 1, 0, ACTIVE_ORBI ICORE 1, 0, 0, 0, 1, 0, 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] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : mrcc debug There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- F F 1 R *Initial values for internal coordinates* Name Value R 3.0000000000 -------------------------------------------------------------------------------- 1 F 9 18.99840 2 F 9 18.99840 Rotational constants (in cm-1): 0.7041494699 0.7041494699 Rotational constants (in MHz): 21109.8729943099 21109.8729943099 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 27.00000 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: R [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. R [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- F 9 -0.00000000 0.00000000 1.50000000 F 9 0.00000000 0.00000000 -1.50000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F F [ 1] [ 2] F [ 1] 0.00000 F [ 2] 1.58753 0.00000 Rotational constants (in cm-1): 0.7041494699 0.0000000000 Rotational constants (in MHz): 21109.8729943099 0.0000000000 real charge There are 28 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0 seconds walltime passed in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- Input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** mrcc debug 1 3 X Y Z 0.10E-08 0 0 9999.00 3.00 9.00000000 1 3 1 1 1 F #1 -0.000000000000 0.000000000000 1.500000000000 9 3 14710. 0.000721 -0.000165 0. 2207. 0.005553 -0.001308 0. 502.8 0.028267 -0.006495 0. 142.6 0.106444 -0.026691 0. 46.47 0.286814 -0.07369 0. 16.7 0.448641 -0.170776 0. 6.356 0.264761 -0.112327 0. 1.316 0.015333 0.562814 0. 0.3897 -0.002332 0.568778 1. 4 2 22.67 0.044878 0. 4.977 0.235718 0. 1.347 0.508521 0. 0.3471 0.45812 1. 1 1 1.64 1. 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 : 27.0000000000 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words basis number: 9 15 GETMEM: Allocated 30 MB of memory in. NOT ENOUGH MEMORY FOR SO-ECP CALCULATION! SET IXSIZE TO : 16100001 @MOLECU-I, One electron integrals required 0.00822 seconds. @TWOEL-I, 634 integrals of symmetry type I I I I @TWOEL-I, 3036 integrals of symmetry type I J I J @TWOEL-I, 2217 integrals of symmetry type I I J J @TWOEL-I, 4494 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 10381. @MOLECU-I, Two electron integrals required 0.06719 seconds. @CHECKOUT-I, Total execution time : 0.0804 seconds. 0 seconds walltime passed in runit xvmol 0 GETMEM: Allocated 381 MB of memory in. @CHECKOUT-I, Total execution time : 0.0056 seconds. 0 seconds walltime passed in runit xvmol2ja 0 There are 28 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 7 2 3 3 3 4 1 5 7 6 3 7 3 8 1 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 2 1 1 0 2 1 1 0 Active orbitals by irrep: 1 0 0 0 1 0 0 0 Two-configurational SCF calculation requested. Memory information: 81003 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.002 seconds. naotot 30 ierr 2 total no. of electrons in initial guess : 0. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -189.01627407501363 -188.91968630943884 Current expansion coefficients: c1= 0.7345896 c2=-0.6785117 1 -189.57741492900652247044 0.4373833335D+01 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -197.17007360469862 -196.4913071126252 Current expansion coefficients: c1= 0.9682141 c2=-0.2501230 2 -197.21861147693422822158 0.3212059273D+01 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.4422251436676 -197.640358062646 Current expansion coefficients: c1= 0.9388785 c2=-0.3442486 3 -198.56677132624511727954 0.8403643075D+00 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.62673049823098 -198.0082304013511 Current expansion coefficients: c1= 0.9329961 c2=-0.3598864 4 -198.73484249494057962693 0.3943780746D+00 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.551914400963142E-15 -6.31130513566992E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 2.220446049250313E-16 -2.6650345850226825E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -3.1086244689504383E-15 1.0016943871593575E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 4.440892098500626E-16 -1.0093922225840046E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.1094237467877974E-15 -1.0484235007934828E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.1102230246251565E-16 -9.345822726825048E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -1.84297022087776E-14 -1.854234721849893E-14 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 1.6653345369377348E-15 9.475884635875838E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 7.771561172376096E-16 2.335845817984239E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -5.551115123125783E-16 3.929690774173711E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -2.220446049250313E-16 9.490699242123424E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 0. -3.015030716410627E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64403536894142 -197.94362113594758 Current expansion coefficients: c1= 0.9356035 c2=-0.3530526 5 -198.76033084368668824027 0.1262485733D+00 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64888815605235 -197.97932803160458 Current expansion coefficients: c1= 0.9333891 c2=-0.3588661 6 -198.76503269958442388088 0.3861732512D-01 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64864139987597 -197.98224070296558 Current expansion coefficients: c1= 0.9330298 c2=-0.3597992 7 -198.76505008976275235000 0.2791719971D-02 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64860023908477 -197.9805285771321 Current expansion coefficients: c1= 0.9331392 c2=-0.3595154 8 -198.76505261452646777798 0.7231732017D-03 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.6486087007401 -197.98106321083702 Current expansion coefficients: c1= 0.9331023 c2=-0.3596109 9 -198.76505281128646629440 0.2402166215D-03 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 4.218847493575595E-15 1.2250489487236596E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.220446049250313E-16 -5.647392593679846E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.2212453270876722E-15 6.857578740970816E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.1102230246251565E-16 -1.4311468676808659E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.55351295663786E-15 -5.658451138201848E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.440892098500626E-16 1.0375814790686277E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -4.440892098500626E-15 -4.9625915044133886E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 3.3306690738754696E-16 -6.193166097144355E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -1.6653345369377348E-15 7.251720111987187E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 2.220446049250313E-16 -1.1019559830599546E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 4.440892098500626E-16 2.7162652552550903E-17 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 1.5543122344752192E-15 8.791524366141834E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862194441895 -197.9808668581298 Current expansion coefficients: c1= 0.9331243 c2=-0.3595540 10 -198.76505284914210847091 0.8815666316D-04 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862571662206 -197.9808890218034 Current expansion coefficients: c1= 0.9331245 c2=-0.3595533 11 -198.76505285041787374212 0.1585319950D-04 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862589846823 -197.98088506131387 Current expansion coefficients: c1= 0.9331249 c2=-0.3595523 12 -198.76505285043944581957 0.2333029321D-05 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862587606564 -197.98088576383788 Current expansion coefficients: c1= 0.9331249 c2=-0.3595525 13 -198.76505285044029847086 0.3681034633D-06 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862588075206 -197.98088567914823 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 14 -198.76505285044032689257 0.5487592307D-07 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.1102230246251565E-16 2.7601572626281686E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 2.220446049250313E-16 -1.832599615339699E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 7.771561172376096E-16 -1.1560847765212934E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.1102230246251565E-16 2.8872303853288983E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -9.992007221626409E-16 -2.890482991846355E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.1102230246251565E-16 3.61039323437673E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -3.1086244689504383E-15 1.790858625827817E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -2.1094237467877974E-15 -4.846645444190907E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 1.9984014443252818E-15 2.457564452504682E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 6.661338147750939E-16 -1.7048570942566205E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 3.1086244689504383E-15 9.952349139035963E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 0. 1.0854049592706055E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.6486258795971 -197.98088569279494 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 15 -198.76505285044024162744 0.9047906197D-08 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862587968162 -197.98088569180993 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 16 -198.76505285044029847086 0.3643181446D-09 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862587966476 -197.9808856923074 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 17 -198.76505285044021320573 0.2359377432D-09 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.64862587966772 -197.98088569226405 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 18 -198.76505285044029847086 0.1888337630D-10 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. processed 634 ao basis integrals from 2 buffers. processed 3036 ao basis integrals from 6 buffers. h11 and h22 -198.648625879668 -197.98088569226482 Current expansion coefficients: c1= 0.9331249 c2=-0.3595524 19 -198.76505285044038373599 0.1533868534D-11 current occupation vectors det #1: 3 1 1 0 2 1 1 0 det #2: 2 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.773159728050814E-15 -9.921320323507162E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.5543122344752192E-15 1.034775735370407E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.661338147750939E-16 5.88938620094126E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.1102230246251565E-16 3.3068166260807885E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 5.551115123125783E-16 9.372927781137186E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.440892098500626E-16 -1.0842021724855044E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 4.440892098500626E-16 1.2187202032349298E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -1.887379141862766E-15 -2.4437455334866874E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -3.3306690738754696E-16 -1.600456895375739E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -5.551115123125783E-16 3.9609801712452847E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -9.992007221626409E-16 -2.3601895448883276E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -2.220446049250313E-16 1.6501218252050476E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. SCF has converged. save density matrix on hard disk total electron number: 17.999999999999996 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 1 Partial 3 @PUTMOS-I, Symmetry 2 Full 0 Partial 3 @PUTMOS-I, Symmetry 3 Full 0 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 1 @PUTMOS-I, Symmetry 5 Full 1 Partial 3 @PUTMOS-I, Symmetry 6 Full 0 Partial 3 @PUTMOS-I, Symmetry 7 Full 0 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 1 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 0.000000000 WARNING!!! Alpha part of wavefunction is not symmetric! Since molecule is linear, calculation will proceed. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.4082676379 -718.6114269223 SGg+ Ag (1) 2 15 -26.4081549699 -718.6083610451 SGu+ B1u (5) 3 2 -1.6762404297 -45.6131974857 SGg+ Ag (1) 4 16 -1.5232625910 -41.4504245071 SGu+ B1u (5) 5 8 -0.7617734290 -20.7290799351 PIu B2u (2) 6 11 -0.7617734290 -20.7290799351 PIu B3u (3) 7 22 -0.6721698535 -18.2908225636 PIg B3g (6) 8 25 -0.6721698535 -18.2908225636 PIg B2g (7) 9 3 -0.6320038294 -17.1978404594 SGg+ Ag (1) 10 17 -0.0313622067 -0.8534160750 SGu+ B1u (5) 11 12 1.3005626485 35.3904009712 PIu B3u (3) 12 9 1.3005626485 35.3904009712 PIu B2u (2) 13 18 1.3743095188 37.3971718958 SGu+ B1u (5) 14 23 1.5059470475 40.9792407240 PIg B3g (6) 15 26 1.5059470475 40.9792407240 PIg B2g (7) 16 4 1.5929437232 43.3465601612 SGg+ Ag (1) 17 5 1.7041123819 46.3716381253 SGg+ Ag (1) 18 19 2.2855163115 62.1925739464 SGu+ B1u (5) 19 6 3.6599516895 99.5931706733 SGg+ Ag (1) 20 13 3.8226567844 104.0206379345 PIu B3u (3) 21 10 3.8226567844 104.0206379345 PIu B2u (2) 22 7 3.9106758251 106.4157775688 DEg Ag (1) 23 14 3.9106758251 106.4157775688 DEg B1g (4) 24 28 3.9251398471 106.8093668648 DEu Au (8) 25 20 3.9251398471 106.8093668648 DEu B1u (5) 26 27 4.0084584815 109.0766008833 PIg B2g (7) 27 24 4.0084584815 109.0766008833 PIg B3g (6) 28 21 4.5619665615 124.1384457794 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.1004 seconds. 0 seconds walltime passed in runit xvscf 0 GETMEM: Allocated 381 MB of memory in. Full RHF integral transformation The following 2 MOs will be doubled: 9 10 There are 30 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 634 AO integrals were read. 1232 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2217 AO integrals were read. 3287 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 3036 AO integrals were read. 4742 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 4494 AO integrals were read. 5602 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.4082676 1 16 1.3005626 2 2 -1.6762404 1 17 3.8226568 2 3 -0.6320038 1 18 1.3005626 3 4 -0.7617734 2 19 3.8226568 3 5 -0.7617734 3 20 3.9106758 4 6 -26.4081550 5 21 -0.0313622 5 7 -1.5232626 5 22 1.3743095 5 8 -0.0313622 5 23 2.2855163 5 9 -0.6721699 6 24 3.9251398 5 10 -0.6721699 7 25 4.5619666 5 11 -0.6320038 1 26 1.5059470 6 12 1.5929437 1 27 4.0084585 6 13 1.7041124 1 28 1.5059470 7 14 3.6599517 1 29 4.0084585 7 15 3.9106758 1 30 3.9251398 8 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0281 seconds. 1 seconds walltime passed in runit xvtran 0 GETMEM: Allocated 381 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 3002 PPPH 5517 PPHH 2775 PHPH 1660 PHHH 1617 HHHH 292 TOTAL 14863 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -198.648625879668 a.u. E2(AA) = +Inf a.u. E2(AB) = +Inf a.u. E2(TOT) = +Inf a.u. Total MBPT(2) energy = +Inf a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 11 11] +Inf [ 8 8 21 21] +Inf [ 8 3 21 11] +Inf [ 8 3 11 21] +Inf [ 3 8 21 11] +Inf [ 3 8 11 21] +Inf [ 10 10 11 11]-0.28254 [ 9 9 11 11]-0.28254 [ 3 3 21 21]-0.25153 [ 8 8 11 11] 0.25153 [ 8 7 11 11]-0.23895 [ 7 8 11 11]-0.23895 [ 8 8 12 11]-0.12437 [ 8 8 11 12]-0.12437 [ 8 8 13 11] 0.10675 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): +Inf. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0772 seconds. 0 seconds walltime passed in runit xintprc 0 GETMEM: Allocated 381 MB of memory in. 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 11 11] 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 ( 5584 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**(-12). Maximum number of iterations is 50. reference energy -198.6486258796678 Iteration Nr. 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. reference energy -197.98088569226454 Iteration Nr. 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. +++++++++++++ HEFF -198.64862587966780 0.30215593127655 0.30215593127655 -197.98088569226454 +++++++++++++ Mk-MRCCSD energy -198.7650528504402 +++++++++++++ Eigenvector -0.9331248797010058 0.35955244246560675 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0008645859-0.0205307104 3 12 T2 AB 0.0000407842-0.0446717981 9 3 16 21 ------------------------------------------------------------------- The total correlation energy is -0.366196308271 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.44671798E-01. Largest element of DIIS residual : -0.44671798E-01. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0021784583-0.0740553426 8 22 T2 AB 0.0000434003-0.0464995379 8 8 12 11 ------------------------------------------------------------------- The total correlation energy is -0.425665334860 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.74055343E-01. Largest element of DIIS residual : -0.74055343E-01. CPU: This iteration required 0.3 seconds. reference energy -198.6486258796678 Iteration Nr. 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 -0.370598758663 a.u. reference energy -197.98088569226454 Iteration Nr. 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 -0.425665334860 a.u. +++++++++++++ HEFF -199.01922463833051 0.20574097406218 0.20466207064091 -198.40655102712446 +++++++++++++ Mk-MRCCSD energy -199.0816012881835 +++++++++++++ Eigenvector -0.9569845042251345 0.29013903334948504 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0004676025 0.0112798539 3 12 T2 AB 0.0000058685-0.0083363280 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.362794219653 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11279854E-01. Largest element of DIIS residual : 0.10571430E-01. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0004837773 0.0126693232 2 11 T2 AB 0.0000077964 0.0105647290 8 8 12 11 ------------------------------------------------------------------- The total correlation energy is -0.422925417244 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.12669323E-01. Largest element of DIIS residual : 0.12863924E-01. CPU: This iteration required 0.3 seconds. reference energy -198.6486258796678 Iteration Nr. 3 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.366090058378 a.u. reference energy -197.98088569226454 Iteration Nr. 3 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.423022159144 a.u. +++++++++++++ HEFF -199.01471593804550 0.21918279776633 0.21811827229637 -198.40390785140886 +++++++++++++ Mk-MRCCSD energy -199.08491727653242 +++++++++++++ Eigenvector -0.9523448544843249 0.3050234058842535 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000901155 0.0031333962 7 21 T2 AB 0.0000021604-0.0052393333 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.369831829104 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.52393333E-02. Largest element of DIIS residual : -0.46755012E-02. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001437459-0.0038339383 8 22 T2 AB 0.0000026512-0.0065143374 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.434794387304 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.65143374E-02. Largest element of DIIS residual : -0.51660946E-02. CPU: This iteration required 0.3 seconds. reference energy -198.6486258796678 Iteration Nr. 4 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.373762400281 a.u. reference energy -197.98088569226454 Iteration Nr. 4 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.435860184875 a.u. +++++++++++++ HEFF -199.02238827994884 0.21715247661008 0.21511122271187 -198.41674587713950 +++++++++++++ Mk-MRCCSD energy -199.0916055372802 +++++++++++++ Eigenvector -0.9527693618427024 0.30369481907640355 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000347757 0.0009301609 7 21 T2 AB 0.0000008471-0.0028336590 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370226222206 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.28336590E-02. Largest element of DIIS residual : -0.18911067E-02. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000482902 0.0017684015 2 11 T2 AB 0.0000007085-0.0020193915 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.435907129478 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.20193915E-02. Largest element of DIIS residual : 0.13094615E-02. CPU: This iteration required 0.3 seconds. reference energy -198.6486258796678 Iteration Nr. 5 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374451030509 a.u. reference energy -197.98088569226454 Iteration Nr. 5 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436290709938 a.u. +++++++++++++ HEFF -199.02307691017657 0.21707099942173 0.21485615492711 -198.41717640220284 +++++++++++++ Mk-MRCCSD energy -199.09217221344397 +++++++++++++ Eigenvector -0.9528912014638907 0.30331231127783576 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000149743 0.0005200547 7 21 T2 AB 0.0000004594-0.0016094885 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370488107016 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.16094885E-02. Largest element of DIIS residual : -0.10507678E-02. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 21 ] 0.02289 [ 3 13 ] 0.01175 [ 3 12 ]-0.00942 [ 5 18 ]-0.00536 [ 4 16 ]-0.00536 [ 3 14 ]-0.00354 [ 7 23 ] 0.00353 [ 7 22 ]-0.00334 [ 2 14 ]-0.00274 [ 10 28 ] 0.00261 [ 9 26 ] 0.00261 [ 4 17 ] 0.00166 [ 5 19 ] 0.00166 [ 2 12 ] 0.00150 [ 2 13 ] 0.00080 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0295694771. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 3 18 21]-0.04243 [ 3 10 21 18]-0.04243 [ 9 3 16 21]-0.04243 [ 3 9 21 16]-0.04243 [ 10 10 21 21]-0.03970 [ 9 9 21 21]-0.03970 [ 7 7 21 21]-0.03734 [ 2 2 21 21]-0.02847 [ 4 3 26 21]-0.02699 [ 3 4 21 26]-0.02699 [ 5 3 28 21]-0.02699 [ 3 5 21 28]-0.02699 [ 5 5 18 18]-0.02479 [ 4 4 16 16]-0.02479 [ 10 10 18 18]-0.02472 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2452912669. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000090940 0.0002375079 2 11 T2 AB 0.0000002535-0.0006797363 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436349193720 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.67973629E-03. Largest element of DIIS residual : -0.54131564E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.06824 [ 2 11 ] 0.03780 [ 5 18 ]-0.01795 [ 4 16 ]-0.01795 [ 9 26 ]-0.00975 [ 10 28 ]-0.00975 [ 7 22 ]-0.00703 [ 2 13 ] 0.00564 [ 8 23 ] 0.00447 [ 7 25 ]-0.00417 [ 2 12 ] 0.00330 [ 8 25 ] 0.00243 [ 5 19 ]-0.00226 [ 4 17 ]-0.00226 [ 10 29 ] 0.00177 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0841125949. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11]-0.05251 [ 7 8 11 11]-0.05251 [ 8 8 13 11] 0.04464 [ 8 8 11 13] 0.04464 [ 10 8 18 11]-0.04022 [ 8 10 11 18]-0.04022 [ 9 8 16 11]-0.04022 [ 8 9 11 16]-0.04022 [ 8 8 12 11]-0.03774 [ 8 8 11 12]-0.03774 [ 2 2 11 11]-0.03427 [ 7 7 11 11]-0.03263 [ 10 10 11 11]-0.02780 [ 9 9 11 11]-0.02780 [ 8 4 11 26]-0.02539 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2639663860. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 6 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374475875512 a.u. reference energy -197.98088569226454 Iteration Nr. 6 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436434950655 a.u. +++++++++++++ HEFF -199.02310175517991 0.21705283441560 0.21467980281436 -198.41732064292000 +++++++++++++ Mk-MRCCSD energy -199.09215144786063 +++++++++++++ Eigenvector -0.9529417274550381 0.30315353218296487 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000022741 0.0000415045 9 26 T2 AB 0.0000002821-0.0008220443 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370477890709 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.82204426E-03. Largest element of DIIS residual : 0.63388825E-03. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035583 0.0000757494 2 11 T2 AB 0.0000001399-0.0004212058 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436421649691 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.42120584E-03. Largest element of DIIS residual : -0.36559958E-03. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 7 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374492993022 a.u. reference energy -197.98088569226454 Iteration Nr. 7 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436410276389 a.u. +++++++++++++ HEFF -199.02311887268988 0.21703139329369 0.21462996144215 -198.41729596865324 +++++++++++++ Mk-MRCCSD energy -199.0921439573794 +++++++++++++ Eigenvector -0.9529642873130285 0.3030826077259657 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000029551-0.0000899446 7 21 T2 AB 0.0000001493 0.0004366706 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370456010720 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.43667065E-03. Largest element of DIIS residual : 0.15149253E-03. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000016773-0.0000290679 2 11 T2 AB 0.0000000947-0.0002862311 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436402674086 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.28623112E-03. Largest element of DIIS residual : -0.14659479E-03. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 8 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374446777469 a.u. reference energy -197.98088569226454 Iteration Nr. 8 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436369791079 a.u. +++++++++++++ HEFF -199.02307265713657 0.21702936153208 0.21468370923802 -198.41725548334341 +++++++++++++ Mk-MRCCSD energy -199.09211336834787 +++++++++++++ Eigenvector -0.9529436481222754 0.3031474946348873 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000021976-0.0000734369 7 21 T2 AB 0.0000000416 0.0001196390 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370480062655 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.11963900E-03. Largest element of DIIS residual : -0.39424199E-04. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013825-0.0000225780 9 26 T2 AB 0.0000000398-0.0001151286 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436401845713 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.11512862E-03. Largest element of DIIS residual : -0.50967860E-04. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 9 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374519233864 a.u. reference energy -197.98088569226454 Iteration Nr. 9 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436401195934 a.u. +++++++++++++ HEFF -199.02314511353146 0.21701814115737 0.21465858985413 -198.41728688819808 +++++++++++++ Mk-MRCCSD energy -199.09217144907683 +++++++++++++ Eigenvector -0.9529573551652778 0.30310440319533216 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000007127-0.0000207819 7 21 T2 AB 0.0000000091 0.0000255662 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370490959769 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.25566191E-04. Largest element of DIIS residual : 0.11826019E-04. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004746-0.0000112841 4 16 T2 AB 0.0000000109 0.0000185606 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436405000791 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.18560564E-04. Largest element of DIIS residual : 0.10660537E-04. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 10 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374505429551 a.u. reference energy -197.98088569226454 Iteration Nr. 10 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436406484677 a.u. +++++++++++++ HEFF -199.02313130921860 0.21702034614732 0.21467359800139 -198.41729217694157 +++++++++++++ Mk-MRCCSD energy -199.09216443106138 +++++++++++++ Eigenvector -0.9529496370634415 0.30312866776445807 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000924-0.0000026952 7 21 T2 AB 0.0000000028-0.0000036675 3 9 16 21 ------------------------------------------------------------------- The total correlation energy is -0.370498295048 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.36675411E-05. Largest element of DIIS residual : -0.31251550E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 21 ] 0.02295 [ 3 13 ] 0.01176 [ 3 12 ]-0.00947 [ 5 18 ]-0.00537 [ 4 16 ]-0.00537 [ 3 14 ]-0.00355 [ 7 23 ] 0.00350 [ 7 22 ]-0.00334 [ 2 14 ]-0.00273 [ 10 28 ] 0.00267 [ 9 26 ] 0.00267 [ 4 17 ] 0.00165 [ 5 19 ] 0.00165 [ 2 12 ] 0.00146 [ 2 13 ] 0.00080 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0296422910. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04399 [ 10 10 21 21]-0.04399 [ 10 3 18 21]-0.04240 [ 3 10 21 18]-0.04240 [ 9 3 16 21]-0.04240 [ 3 9 21 16]-0.04240 [ 7 7 21 21]-0.03704 [ 2 2 21 21]-0.02837 [ 4 3 26 21]-0.02699 [ 3 4 21 26]-0.02699 [ 5 3 28 21]-0.02699 [ 3 5 21 28]-0.02699 [ 5 5 18 18]-0.02476 [ 4 4 16 16]-0.02476 [ 10 10 18 18]-0.02465 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2460791563. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001350-0.0000029701 2 11 T2 AB 0.0000000026-0.0000037311 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436408796970 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.37310525E-05. Largest element of DIIS residual : -0.23460134E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.06822 [ 2 11 ] 0.03793 [ 5 18 ]-0.01791 [ 4 16 ]-0.01791 [ 9 26 ]-0.00976 [ 10 28 ]-0.00976 [ 7 22 ]-0.00699 [ 2 13 ] 0.00563 [ 8 23 ] 0.00450 [ 7 25 ]-0.00416 [ 2 12 ] 0.00333 [ 8 25 ] 0.00242 [ 5 19 ]-0.00226 [ 4 17 ]-0.00226 [ 10 29 ] 0.00177 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0841390484. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11]-0.05259 [ 7 8 11 11]-0.05259 [ 8 8 13 11] 0.04458 [ 8 8 11 13] 0.04458 [ 10 8 18 11]-0.04023 [ 8 10 11 18]-0.04023 [ 9 8 16 11]-0.04023 [ 8 9 11 16]-0.04023 [ 8 8 12 11]-0.03775 [ 8 8 11 12]-0.03775 [ 2 2 11 11]-0.03425 [ 7 7 11 11]-0.03252 [ 10 10 11 11]-0.02975 [ 9 9 11 11]-0.02975 [ 8 4 11 26]-0.02537 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2640738311. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 11 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374509140528 a.u. reference energy -197.98088569226454 Iteration Nr. 11 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409274578 a.u. +++++++++++++ HEFF -199.02313502019604 0.21701970356355 0.21467174301337 -198.41729496684246 +++++++++++++ Mk-MRCCSD energy -199.09216732997393 +++++++++++++ Eigenvector -0.9529504078399935 0.3031262446532633 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000560-0.0000010823 7 21 T2 AB 0.0000000008-0.0000013417 10 3 21 18 ------------------------------------------------------------------- The total correlation energy is -0.370498427605 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.13417302E-05. Largest element of DIIS residual : 0.10635930E-05. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000396 0.0000007086 2 11 T2 AB 0.0000000007-0.0000007920 9 9 16 16 ------------------------------------------------------------------- The total correlation energy is -0.436409195415 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.79203092E-06. Largest element of DIIS residual : 0.12647943E-05. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 12 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508740683 a.u. reference energy -197.98088569226454 Iteration Nr. 12 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409353934 a.u. +++++++++++++ HEFF -199.02313462035107 0.21701987103286 0.21467239777340 -198.41729504619894 +++++++++++++ Mk-MRCCSD energy -199.09216721393858 +++++++++++++ Eigenvector -0.9529501154184239 0.30312716394941014 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000140 0.0000003319 7 21 T2 AB 0.0000000003-0.0000005741 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498694124 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.57405907E-06. Largest element of DIIS residual : -0.53326139E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000197-0.0000003766 4 16 T2 AB 0.0000000002-0.0000004651 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409441168 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.46506286E-06. Largest element of DIIS residual : -0.35715475E-06. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 13 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508796921 a.u. reference energy -197.98088569226454 Iteration Nr. 13 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409444590 a.u. +++++++++++++ HEFF -199.02313467658917 0.21701990475864 0.21467235798581 -198.41729513685456 +++++++++++++ Mk-MRCCSD energy -199.0921672714957 +++++++++++++ Eigenvector -0.9529501273529657 0.3031271264304243 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000026-0.0000000517 2 12 T2 AB 0.0000000001-0.0000004006 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498671905 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.40060165E-06. Largest element of DIIS residual : -0.38905946E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000051 0.0000001103 2 11 T2 AB 0.0000000001-0.0000001921 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409500013 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.19209380E-06. Largest element of DIIS residual : -0.20803186E-06. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 14 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508844442 a.u. reference energy -197.98088569226454 Iteration Nr. 14 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409492557 a.u. +++++++++++++ HEFF -199.02313472410978 0.21701989437526 0.21467234270485 -198.41729518482165 +++++++++++++ Mk-MRCCSD energy -199.09216731160345 +++++++++++++ Eigenvector -0.9529501325661931 0.3031271100414395 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000021 0.0000000667 7 21 T2 AB 0.0000000001-0.0000003042 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498663301 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.30423897E-06. Largest element of DIIS residual : -0.19648941E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000012 0.0000000348 2 11 T2 AB 0.0000000001-0.0000001541 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409501942 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15412666E-06. Largest element of DIIS residual : -0.12523965E-06. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 15 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508826067 a.u. reference energy -197.98088569226454 Iteration Nr. 15 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409504135 a.u. +++++++++++++ HEFF -199.02313470573463 0.21701989735642 0.21467234408244 -198.41729519639932 +++++++++++++ Mk-MRCCSD energy -199.09216729727 +++++++++++++ Eigenvector -0.9529501286423953 0.3031271223768047 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000008-0.0000000137 2 12 T2 AB 0.0000000001-0.0000001654 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498666523 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.16543424E-06. Largest element of DIIS residual : 0.75655147E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 21 ] 0.02295 [ 3 13 ] 0.01176 [ 3 12 ]-0.00947 [ 5 18 ]-0.00537 [ 4 16 ]-0.00537 [ 3 14 ]-0.00355 [ 7 23 ] 0.00350 [ 7 22 ]-0.00334 [ 2 14 ]-0.00273 [ 10 28 ] 0.00267 [ 9 26 ] 0.00267 [ 4 17 ] 0.00165 [ 5 19 ] 0.00165 [ 2 12 ] 0.00146 [ 2 13 ] 0.00080 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0296412008. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04399 [ 10 10 21 21]-0.04399 [ 10 3 18 21]-0.04240 [ 3 10 21 18]-0.04240 [ 9 3 16 21]-0.04240 [ 3 9 21 16]-0.04240 [ 7 7 21 21]-0.03704 [ 2 2 21 21]-0.02837 [ 4 3 26 21]-0.02699 [ 3 4 21 26]-0.02699 [ 5 3 28 21]-0.02699 [ 3 5 21 28]-0.02699 [ 5 5 18 18]-0.02476 [ 4 4 16 16]-0.02476 [ 10 10 18 18]-0.02465 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2460810299. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006 0.0000000130 5 18 T2 AB 0.0000000000-0.0000001002 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409510366 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.10021186E-06. Largest element of DIIS residual : -0.44414461E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.06822 [ 2 11 ] 0.03793 [ 5 18 ]-0.01791 [ 4 16 ]-0.01791 [ 9 26 ]-0.00976 [ 10 28 ]-0.00976 [ 7 22 ]-0.00699 [ 2 13 ] 0.00563 [ 8 23 ] 0.00450 [ 7 25 ]-0.00416 [ 2 12 ] 0.00333 [ 8 25 ] 0.00242 [ 5 19 ]-0.00226 [ 4 17 ]-0.00226 [ 10 29 ] 0.00177 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0841391127. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11]-0.05259 [ 7 8 11 11]-0.05259 [ 8 8 13 11] 0.04458 [ 8 8 11 13] 0.04458 [ 10 8 18 11]-0.04024 [ 8 10 11 18]-0.04024 [ 9 8 16 11]-0.04024 [ 8 9 11 16]-0.04024 [ 8 8 12 11]-0.03775 [ 8 8 11 12]-0.03775 [ 2 2 11 11]-0.03424 [ 7 7 11 11]-0.03252 [ 10 10 11 11]-0.02975 [ 9 9 11 11]-0.02975 [ 8 4 11 26]-0.02537 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2640761361. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 16 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508867090 a.u. reference energy -197.98088569226454 Iteration Nr. 16 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409516954 a.u. +++++++++++++ HEFF -199.02313474675819 0.21701988769334 0.21467231724744 -198.41729520921871 +++++++++++++ Mk-MRCCSD energy -199.09216732505917 +++++++++++++ Eigenvector -0.9529501415304222 0.3031270818603118 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000008-0.0000000163 7 21 T2 AB 0.0000000000 0.0000000621 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498666054 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.62110784E-07. Largest element of DIIS residual : 0.30409754E-07. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000055 7 23 T2 AB 0.0000000000-0.0000000328 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409511138 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.32824864E-07. Largest element of DIIS residual : 0.18070449E-07. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 17 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508857226 a.u. reference energy -197.98088569226454 Iteration Nr. 17 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409510770 a.u. +++++++++++++ HEFF -199.02313473689370 0.21701988897738 0.21467232590591 -198.41729520303494 +++++++++++++ Mk-MRCCSD energy -199.09216731843273 +++++++++++++ Eigenvector -0.9529501379412785 0.30312709314361586 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000134 7 21 T2 AB 0.0000000000 0.0000000162 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498673725 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.16246259E-07. Largest element of DIIS residual : 0.55947797E-08. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003-0.0000000066 5 18 T2 AB 0.0000000000-0.0000000145 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409511883 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.14526145E-07. Largest element of DIIS residual : -0.56956112E-08. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 18 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860954 a.u. reference energy -197.98088569226454 Iteration Nr. 18 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512474 a.u. +++++++++++++ HEFF -199.02313474062143 0.21701988788481 0.21467232614935 -198.41729520473811 +++++++++++++ Mk-MRCCSD energy -199.0921673217283 +++++++++++++ Eigenvector -0.9529501380485941 0.30312709280624445 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000040 7 21 T2 AB 0.0000000000 0.0000000039 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674572 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.39880594E-08. Largest element of DIIS residual : -0.13032891E-08. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000016 4 16 T2 AB 0.0000000000 0.0000000022 5 5 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512636 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.22088383E-08. Largest element of DIIS residual : -0.15515396E-08. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 19 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860472 a.u. reference energy -197.98088569226454 Iteration Nr. 19 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512890 a.u. +++++++++++++ HEFF -199.02313474014002 0.21701988787173 0.21467232734532 -198.41729520515418 +++++++++++++ Mk-MRCCSD energy -199.09216732167533 +++++++++++++ Eigenvector -0.9529501374999092 0.3031270945311624 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000005 9 26 T2 AB 0.0000000000 0.0000000004 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498675013 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.46972479E-09. Largest element of DIIS residual : 0.34929922E-09. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000011 5 18 T2 AB 0.0000000000 0.0000000005 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512755 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.10521374E-08. Largest element of DIIS residual : -0.44443233E-09. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 20 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860353 a.u. reference energy -197.98088569226454 Iteration Nr. 20 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512800 a.u. +++++++++++++ HEFF -199.02313474002113 0.21701988801551 0.21467232748464 -198.41729520506405 +++++++++++++ Mk-MRCCSD energy -199.09216732164123 +++++++++++++ Eigenvector -0.9529501374503552 0.3031270946869466 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000002 7 21 T2 AB 0.0000000000 0.0000000002 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498675003 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.20003857E-09. Largest element of DIIS residual : -0.12694916E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 21 ] 0.02295 [ 3 13 ] 0.01176 [ 3 12 ]-0.00947 [ 5 18 ]-0.00537 [ 4 16 ]-0.00537 [ 3 14 ]-0.00355 [ 7 23 ] 0.00350 [ 7 22 ]-0.00334 [ 2 14 ]-0.00273 [ 10 28 ] 0.00267 [ 9 26 ] 0.00267 [ 4 17 ] 0.00165 [ 5 19 ] 0.00165 [ 2 12 ] 0.00146 [ 2 13 ] 0.00080 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0296411810. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04399 [ 10 10 21 21]-0.04399 [ 10 3 18 21]-0.04240 [ 3 10 21 18]-0.04240 [ 9 3 16 21]-0.04240 [ 3 9 21 16]-0.04240 [ 7 7 21 21]-0.03704 [ 2 2 21 21]-0.02837 [ 4 3 26 21]-0.02699 [ 3 4 21 26]-0.02699 [ 5 3 28 21]-0.02699 [ 3 5 21 28]-0.02699 [ 5 5 18 18]-0.02476 [ 4 4 16 16]-0.02476 [ 10 10 18 18]-0.02465 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2460810807. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 4 16 T2 AB 0.0000000000-0.0000000001 10 8 11 18 ------------------------------------------------------------------- The total correlation energy is -0.436409512821 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.15790508E-09. Largest element of DIIS residual : -0.11418062E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.06822 [ 2 11 ] 0.03793 [ 5 18 ]-0.01791 [ 4 16 ]-0.01791 [ 9 26 ]-0.00976 [ 10 28 ]-0.00976 [ 7 22 ]-0.00699 [ 2 13 ] 0.00563 [ 8 23 ] 0.00450 [ 7 25 ]-0.00416 [ 2 12 ] 0.00333 [ 8 25 ] 0.00242 [ 5 19 ]-0.00226 [ 4 17 ]-0.00226 [ 10 29 ] 0.00177 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0841391137. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11]-0.05259 [ 7 8 11 11]-0.05259 [ 8 8 13 11] 0.04458 [ 8 8 11 13] 0.04458 [ 10 8 18 11]-0.04024 [ 8 10 11 18]-0.04024 [ 9 8 16 11]-0.04024 [ 8 9 11 16]-0.04024 [ 8 8 12 11]-0.03775 [ 8 8 11 12]-0.03775 [ 2 2 11 11]-0.03424 [ 7 7 11 11]-0.03252 [ 10 10 11 11]-0.02975 [ 9 9 11 11]-0.02975 [ 8 4 11 26]-0.02537 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2640761414. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 21 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860320 a.u. reference energy -197.98088569226454 Iteration Nr. 21 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512814 a.u. +++++++++++++ HEFF -199.02313473998774 0.21701988800812 0.21467232753931 -198.41729520507872 +++++++++++++ Mk-MRCCSD energy -199.0921673216261 +++++++++++++ Eigenvector -0.9529501374241898 0.3031270947692036 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 7 21 T2 AB 0.0000000000-0.0000000001 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674996 a.u. Convergence information after 21 iterations: Largest element of residual vector : -0.89599689E-10. Largest element of DIIS residual : -0.65452660E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 2 11 T2 AB 0.0000000000 0.0000000001 5 5 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512794 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.54343648E-10. Largest element of DIIS residual : 0.34251853E-10. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 22 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860297 a.u. reference energy -197.98088569226454 Iteration Nr. 22 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512788 a.u. +++++++++++++ HEFF -199.02313473996509 0.21701988801819 0.21467232754078 -198.41729520505291 +++++++++++++ Mk-MRCCSD energy -199.0921673216065 +++++++++++++ Eigenvector -0.9529501374243958 0.3031270947685558 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AB 0.0000000000-0.0000000001 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674992 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.59193497E-10. Largest element of DIIS residual : -0.54325045E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 4 16 T2 AB 0.0000000000 0.0000000000 5 5 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512785 a.u. Convergence information after 22 iterations: Largest element of residual vector : 0.20195890E-10. Largest element of DIIS residual : 0.21033678E-10. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 23 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860300 a.u. reference energy -197.98088569226454 Iteration Nr. 23 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512783 a.u. +++++++++++++ HEFF -199.02313473996736 0.21701988801737 0.21467232753782 -198.41729520504779 +++++++++++++ Mk-MRCCSD energy -199.092167321607 +++++++++++++ Eigenvector -0.9529501374263291 0.3031270947624784 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 7 21 T2 AB 0.0000000000-0.0000000000 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674989 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.41517852E-10. Largest element of DIIS residual : 0.30032229E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 2 11 T2 AB 0.0000000000 0.0000000000 4 4 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512782 a.u. Convergence information after 23 iterations: Largest element of residual vector : 0.98983044E-11. Largest element of DIIS residual : 0.67526523E-11. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 24 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860300 a.u. reference energy -197.98088569226454 Iteration Nr. 24 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512781 a.u. +++++++++++++ HEFF -199.02313473996750 0.21701988801756 0.21467232753568 -198.41729520504595 +++++++++++++ Mk-MRCCSD energy -199.09216732160638 +++++++++++++ Eigenvector -0.9529501374273616 0.30312709475923266 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 21 T2 AB 0.0000000000-0.0000000000 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674990 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.21638177E-10. Largest element of DIIS residual : 0.62876941E-11. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 2 11 T2 AB 0.0000000000-0.0000000000 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512781 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.46348619E-11. Largest element of DIIS residual : -0.20958927E-11. CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 25 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860303 a.u. reference energy -197.98088569226454 Iteration Nr. 25 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512780 a.u. +++++++++++++ HEFF -199.02313473997046 0.21701988801769 0.21467232753519 -198.41729520504489 +++++++++++++ Mk-MRCCSD energy -199.09216732160885 +++++++++++++ Eigenvector -0.9529501374280219 0.3031270947571563 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 21 T2 AB 0.0000000000 0.0000000000 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674991 a.u. Convergence information after 25 iterations: Largest element of residual vector : 0.45646369E-11. Largest element of DIIS residual : -0.18945938E-11. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 21 ] 0.02295 [ 3 13 ] 0.01176 [ 3 12 ]-0.00947 [ 5 18 ]-0.00537 [ 4 16 ]-0.00537 [ 3 14 ]-0.00355 [ 7 23 ] 0.00350 [ 7 22 ]-0.00334 [ 2 14 ]-0.00273 [ 10 28 ] 0.00267 [ 9 26 ] 0.00267 [ 4 17 ] 0.00165 [ 5 19 ] 0.00165 [ 2 12 ] 0.00146 [ 2 13 ] 0.00080 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0296411811. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04399 [ 10 10 21 21]-0.04399 [ 10 3 18 21]-0.04240 [ 3 10 21 18]-0.04240 [ 9 3 16 21]-0.04240 [ 3 9 21 16]-0.04240 [ 7 7 21 21]-0.03704 [ 2 2 21 21]-0.02837 [ 4 3 26 21]-0.02699 [ 3 4 21 26]-0.02699 [ 5 3 28 21]-0.02699 [ 3 5 21 28]-0.02699 [ 5 5 18 18]-0.02476 [ 4 4 16 16]-0.02476 [ 10 10 18 18]-0.02465 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2460810808. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 4 16 T2 AB 0.0000000000-0.0000000000 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.436409512780 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.15662263E-11. Largest element of DIIS residual : -0.83682622E-12. Amplitude equations converged in 25 iterations. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.06822 [ 2 11 ] 0.03793 [ 5 18 ]-0.01791 [ 4 16 ]-0.01791 [ 9 26 ]-0.00976 [ 10 28 ]-0.00976 [ 7 22 ]-0.00699 [ 2 13 ] 0.00563 [ 8 23 ] 0.00450 [ 7 25 ]-0.00416 [ 2 12 ] 0.00333 [ 8 25 ] 0.00242 [ 5 19 ]-0.00226 [ 4 17 ]-0.00226 [ 10 29 ] 0.00177 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0841391137. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11]-0.05259 [ 7 8 11 11]-0.05259 [ 8 8 13 11] 0.04458 [ 8 8 11 13] 0.04458 [ 10 8 18 11]-0.04024 [ 8 10 11 18]-0.04024 [ 9 8 16 11]-0.04024 [ 8 9 11 16]-0.04024 [ 8 8 12 11]-0.03775 [ 8 8 11 12]-0.03775 [ 2 2 11 11]-0.03424 [ 7 7 11 11]-0.03252 [ 10 10 11 11]-0.02975 [ 9 9 11 11]-0.02975 [ 8 4 11 26]-0.02537 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2640761414. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.6486258796678 Iteration Nr. 26 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.374508860303 a.u. reference energy -197.98088569226454 Iteration Nr. 26 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.436409512781 a.u. +++++++++++++ HEFF -199.02313473997111 0.21701988801774 0.21467232753561 -198.41729520504518 +++++++++++++ Mk-MRCCSD energy -199.09216732160962 +++++++++++++ Eigenvector -0.9529501374279089 0.3031270947575116 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 21 T2 AB 0.0000000000 0.0000000000 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.370498674992 a.u. Convergence information after 26 iterations: Largest element of residual vector : 0.77261808E-12. Largest element of DIIS residual : 0.50592672E-12. Amplitude equations converged in 26 iterations. ++++++++++ Total Mk-MRCCSD Energy: -199.09216732160962 ++++++++++ @CHECKOUT-I, Total execution time : 9.2010 seconds. 11 seconds walltime passed in runit xecc 0 Thu Apr 3 09:42:22 CEST 2008