--invoking executable xjoda ************************************************************************* <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> ************************************************************************* **************************************************************** * CFOUR Coupled-Cluster techniques for Computational Chemistry * **************************************************************** Department of Chemistry Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany version 1.2 vayu 公曆 20廿年 七月 四日 週六 廿二時廿ä integer*8 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- hydrogen_molecule H H 1 R R=1.41 *ACES2(CALC=CCSD,BASIS=AUG-PVQZ,CHARGE=0,PROP=DYNAMICAL SCF_CONV=10 CC_PROGRAM=MRCC INPUT_MRCC=OFF CC_CONV=10 LINEQ_CONV=10 DIFFTYPE=UNRELAXED MEMORY=14 MEM_UNIT=GB) %frequency 1 0.0856 ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL SECOND [ 2] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM ON [ 1] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS DYN_POL [ 7] *** RELAX_DENS IRDENS ON [ 1] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ ********* 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 AUG-PVQZ [ 35] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SEQUENTIAL [ 1] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** TRANGRAD IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY UNRELAXED [ 1] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO MRCC [ 2] *** 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] *** 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 OFF [ 0] *** 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 GB [ 3] *** SPIN_ORBIT ISPORB OFF [ 0] *** GENBAS_4 IGNBS4 0 *** SPIN_SCAL ISCSMP OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** VIBPHASE ISETPH STANDARD [ 0] *** SEQUENCE ISEQUE OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** CONTINUUM ICONTU NONE [ 0] *** SCF_NOSTOP ISCFST OFF [ 0] *** CONSTANT ICONST OLD [ 1] *** EOM_MRCC IMRCCE OLD [ 0] *** EOM_ORDER IEXORD ENERGY [ 0] *** GIMIC IGIMIC OFF [ 0] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : hydrogen_molecule There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- H H 1 R *Initial values for internal coordinates* Name Value R 1.4100000000 -------------------------------------------------------------------------------- 1 H 1 1.00783 2 H 1 1.00783 Rotational constants (in cm-1): 16.8268639450 16.8268639450 Rotational constants (in MHz): 504456.7609220453 504456.7609220453 ******************************************************************************** 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 0.37530 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 ---------------------------------------------------------------- H 1 -0.00000000 0.00000000 1.33225720 H 1 0.00000000 0.00000000 -1.33225720 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) H H [ 1] [ 2] H [ 1] 0.00000 H [ 2] 1.41000 0.00000 Rotational constants (in cm-1): 16.8268639450 0.0000000000 Rotational constants (in MHz): 504456.7609220453 0.0000000000 There are 92 basis functions. 0.12 seconds walltime passed --executable xjoda finished with status 0 flag is 5 --invoking executable xvmol Serial version of molecule started ------------------------------------------------------------------- Input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** CFOUR Program System (Release V0.1) *** hydrogen_molecule 1 3 X Y Z 0.10E-08 0 0 9999.00 3.00 1.00000000 1 4 1 1 1 1 H #1 -0.000000000000 0.000000000000 1.332257197071 7 5 82.6400000000000 2.006000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 12.4100000000000 1.534300000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.82400000000000 7.557899999999999E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.797700000000000 0.256875000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.258100000000000 0.497368000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 8.989000000000000E-002 0.296133000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 2.363000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 4 4 2.29200000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.838000000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.292000000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 8.480000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 3 3 2.06200000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.662000000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.190000000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.39700000000000 1.00000000000000 0.000000000000000E+000 0.360000000000000 0.000000000000000E+000 1.00000000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 0.3753029078 a.u. required memory for a1 array 3705696 words required memory for a2 array 2321804 words basis number: 1 55 @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 28707 integrals of symmetry type I I I I @TWOEL-I, 246636 integrals of symmetry type I J I J @TWOEL-I, 146102 integrals of symmetry type I I J J @TWOEL-I, 547150 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 968595. @MOLECU-I, Two electron integrals required 0.52000 seconds. @CHECKOUT-I, Total execution time : 0.5300 seconds. 0.62 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 92 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 11 3 11 4 5 5 19 6 11 7 11 8 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 419746 words required. Fock matrices are constructed from AO integral file. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 1 0 0 0 0 0 0 0 Beta population by irrep: 1 0 0 0 0 0 0 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 0.375302907801333 0.0000000000D+00 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -0.983639167927532 0.1017469602D+01 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 -1.019948506675670 0.2066621788D+00 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 3 -1.021750383026928 0.3934570340D-01 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 4 -1.021772198228480 0.5048818724D-02 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 5 -1.021772413131791 0.3839171684D-03 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 6 -1.021772414624026 0.5279957671D-04 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 7 -1.021772414632603 0.3290688026D-05 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 8 -1.021772414632661 0.3090922829D-06 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 9 -1.021772414632655 0.4015683000D-07 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 10 -1.021772414632648 0.3400774586D-08 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 11 -1.021772414632658 0.1330784927D-09 current occupation vector 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 SCF has converged. save density matrix on hard disk total electron number: 2.00000000000001 E(SCF)= -1.021772414632651 0.1945255068D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 3 @PUTMOS-I, Symmetry 3 Full 2 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, Symmetry 5 Full 4 Partial 3 @PUTMOS-I, Symmetry 6 Full 2 Partial 3 @PUTMOS-I, Symmetry 7 Full 2 Partial 3 @PUTMOS-I, Symmetry 8 Full 1 Partial 1 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -0.4530186520 -12.3272644158 SGg+ Ag (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 2 47 0.0219886142 0.5983406219 SGu+ B1u (5) 3 2 0.0527063569 1.4342129081 SGg+ Ag (1) 4 48 0.0885106587 2.4084975059 SGu+ B1u (5) 5 20 0.1615069615 4.3948279196 PIu B2u (2) 6 31 0.1615069615 4.3948279196 PIu B3u (3) 7 3 0.2321399241 6.3168485751 SGg+ Ag (1) 8 77 0.2365966501 6.4381222566 PIg B2g (7) 9 66 0.2365966501 6.4381222566 PIg B3g (6) 10 49 0.2750942671 7.4856956891 SGu+ B1u (5) 11 4 0.3689235545 10.0389204421 SGg+ Ag (1) 12 50 0.5274137303 14.3516574481 SGu+ B1u (5) 13 42 0.5761658008 15.6782687506 DEg B1g (4) 14 5 0.5761658008 15.6782687506 DEg Ag (1) 15 67 0.6576207298 17.8947700876 PIg B3g (6) 16 78 0.6576207298 17.8947700876 PIg B2g (7) 17 6 0.6593420175 17.9416087057 SGg+ Ag (1) 18 21 0.6665709226 18.1383172169 PIu B2u (2) 19 32 0.6665709226 18.1383172169 PIu B3u (3) 20 88 0.7456582493 20.2903928205 DEu Au (8) 21 51 0.7456582493 20.2903928205 DEu B1u (5) 22 52 0.7468431294 20.3226350473 SGu+ B1u (5) 23 22 0.7734366032 21.0462802710 PIu B2u (2) 24 33 0.7734366032 21.0462802710 PIu B3u (3) 25 7 1.0294536469 28.0128583106 SGg+ Ag (1) 26 68 1.1569451472 31.4820784597 PIg B3g (6) 27 79 1.1569451472 31.4820784597 PIg B2g (7) 28 53 1.4123004032 38.4306483408 SGu+ B1u (5) 29 8 1.4461807915 39.3525805895 SGg+ Ag (1) 30 23 1.4729898119 40.0820911353 PHu B2u (2) 31 34 1.4729898119 40.0820911353 PHu B3u (3) 32 43 1.6394194069 44.6108707237 DEg B1g (4) 33 9 1.6394194069 44.6108707237 DEg Ag (1) 34 80 1.7416596846 47.3929701595 PHg B2g (7) 35 69 1.7416596846 47.3929701595 PHg B3g (6) 36 70 1.7579888142 47.8373083734 PIg B3g (6) 37 81 1.7579888142 47.8373083734 PIg B2g (7) 38 54 1.7988435877 48.9490232967 SGu+ B1u (5) 39 10 1.9477989077 53.0023036799 SGg+ Ag (1) 40 24 1.9920543901 54.2065565996 PIu B2u (2) 41 35 1.9920543901 54.2065565996 PIu B3u (3) 42 55 2.0182525057 54.9194435776 DEu B1u (5) 43 89 2.0182525057 54.9194435776 DEu Au (8) 44 56 2.1305900029 57.9763023319 SGu+ B1u (5) 45 25 2.3819953434 64.8173895450 PIu B2u (2) 46 36 2.3819953434 64.8173895450 PIu B3u (3) 47 44 2.4060314342 65.4714448371 DEg B1g (4) 48 11 2.4060314342 65.4714448371 DEg Ag (1) 49 12 2.4807220135 67.5038788600 SGg+ Ag (1) 50 26 2.6674664919 72.5854545368 PIu B2u (2) 51 37 2.6674664919 72.5854545368 PIu B3u (3) 52 90 2.6703525756 72.6639888674 DEu Au (8) 53 57 2.6703525756 72.6639888674 DEu B1u (5) 54 71 2.8663776974 77.9981036956 PIg B3g (6) 55 82 2.8663776974 77.9981036956 PIg B2g (7) 56 58 3.0515044241 83.0356581101 SGu+ B1u (5) 57 13 3.5437196775 96.4295162924 SGg+ Ag (1) 58 72 3.6152550645 98.3760931653 PIg B3g (6) 59 83 3.6152550645 98.3760931653 PIg B2g (7) 60 59 4.3041378690 117.1215475671 SGu+ B1u (5) 61 38 6.1834233483 168.2595060504 PIu B3u (3) 62 27 6.1834233483 168.2595060504 PIu B2u (2) 63 14 6.2765800891 170.7944298790 SGg+ Ag (1) 64 45 6.4217744958 174.7453706078 DEg B1g (4) 65 15 6.4217744958 174.7453706078 DEg Ag (1) 66 39 6.5246754792 177.5454487616 PHu B3u (3) 67 28 6.5246754792 177.5454487616 PHu B2u (2) 68 73 6.6163898568 180.0411238936 PHg B3g (6) 69 84 6.6163898568 180.0411238936 PHg B2g (7) 70 60 6.8781343398 187.1635534828 DEu B1u (5) 71 91 6.8781343398 187.1635534828 DEu Au (8) 72 74 7.3601403916 200.2796051624 PIg B3g (6) 73 85 7.3601403916 200.2796051624 PIg B2g (7) 74 61 7.4117271838 201.6833531650 SGu+ B1u (5) 75 16 7.6376868807 207.8320292043 SGg+ Ag (1) 76 62 7.6504111984 208.1782754973 SGu+ B1u (5) 77 29 7.9219214322 215.5664446811 PIu B2u (2) 78 40 7.9219214322 215.5664446811 PIu B3u (3) 79 17 8.3638867979 227.5929338825 DEg Ag (1) 80 46 8.3638867979 227.5929338825 DEg B1g (4) 81 75 8.3746109843 227.8847538337 PIg B3g (6) 82 86 8.3746109843 227.8847538337 PIg B2g (7) 83 18 8.3768082888 227.9445455283 SGg+ Ag (1) 84 92 8.4851123174 230.8916480207 DEu Au (8) 85 63 8.4851123174 230.8916480207 DEu B1u (5) 86 41 8.5317679140 232.1612113668 PIu B3u (3) 87 30 8.5317679140 232.1612113668 PIu B2u (2) 88 87 9.0721681051 246.8662483839 PIg B2g (7) 89 76 9.0721681051 246.8662483839 PIg B3g (6) 90 64 9.1310141713 248.4675312783 SGu+ B1u (5) 91 19 9.5467564548 259.7804541235 SGg+ Ag (1) 92 65 10.4030991217 283.0827231147 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.0800 seconds. 0.12 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 28707 AO integrals were read. 43618 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 146102 AO integrals were read. 179112 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 246636 AO integrals were read. 301096 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 547150 AO integrals were read. 602279 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -0.4530187 1 47 0.0219886 5 2 0.0527064 1 48 0.0885107 5 3 0.2321399 1 49 0.2750943 5 4 0.3689236 1 50 0.5274137 5 5 0.5761658 1 51 0.7456582 5 6 0.6593420 1 52 0.7468431 5 7 1.0294536 1 53 1.4123004 5 8 1.4461808 1 54 1.7988436 5 9 1.6394194 1 55 2.0182525 5 10 1.9477989 1 56 2.1305900 5 11 2.4060314 1 57 2.6703526 5 12 2.4807220 1 58 3.0515044 5 13 3.5437197 1 59 4.3041379 5 14 6.2765801 1 60 6.8781343 5 15 6.4217745 1 61 7.4117272 5 16 7.6376869 1 62 7.6504112 5 17 8.3638868 1 63 8.4851123 5 18 8.3768083 1 64 9.1310142 5 19 9.5467565 1 65 10.4030991 5 20 0.1615070 2 66 0.2365967 6 21 0.6665709 2 67 0.6576207 6 22 0.7734366 2 68 1.1569451 6 23 1.4729898 2 69 1.7416597 6 24 1.9920544 2 70 1.7579888 6 25 2.3819953 2 71 2.8663777 6 26 2.6674665 2 72 3.6152551 6 27 6.1834233 2 73 6.6163899 6 28 6.5246755 2 74 7.3601404 6 29 7.9219214 2 75 8.3746110 6 30 8.5317679 2 76 9.0721681 6 31 0.1615070 3 77 0.2365967 7 32 0.6665709 3 78 0.6576207 7 33 0.7734366 3 79 1.1569451 7 34 1.4729898 3 80 1.7416597 7 35 1.9920544 3 81 1.7579888 7 36 2.3819953 3 82 2.8663777 7 37 2.6674665 3 83 3.6152551 7 38 6.1834233 3 84 6.6163899 7 39 6.5246755 3 85 7.3601404 7 40 7.9219214 3 86 8.3746110 7 41 8.5317679 3 87 9.0721681 7 42 0.5761658 4 88 0.7456582 8 43 1.6394194 4 89 2.0182525 8 44 2.4060314 4 90 2.6703526 8 45 6.4217745 4 91 6.8781343 8 46 8.3638868 4 92 8.4851123 8 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1000 seconds. 0.12 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 1076871 PPPH 47949 PPHH 617 PHPH 649 PHHH 18 HHHH 1 TOTAL 1126105 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -1.021772414633 a.u. E2(AA) = 0.000000000000 a.u. E2(AB) = -0.040012795462 a.u. E2(TOT) = -0.040012795462 a.u. Total MP2 energy = -1.061785210095 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 47 47]-0.05659 [ 1 1 48 47]-0.05118 [ 1 1 47 48]-0.05118 [ 1 1 48 48]-0.04712 [ 1 1 49 47]-0.02885 [ 1 1 47 49]-0.02885 [ 1 1 49 48]-0.02767 [ 1 1 48 49]-0.02767 [ 1 1 47 50]-0.02448 [ 1 1 50 47]-0.02448 [ 1 1 48 50]-0.02432 [ 1 1 50 48]-0.02432 [ 1 1 4 4]-0.02109 [ 1 1 32 32]-0.02005 [ 1 1 21 21]-0.02005 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1219 symmetry allowed elements): 0.1572869136. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.12 seconds walltime passed --executable xintprc finished with status 0 --invoking executable xint iordera 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 iorderb 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 integrals list 13 1 1 1 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 10 18 18 1 list 10 0 11 0 list 10 0 11 0 list 10 0 5 0 list 10 0 19 0 list 10 0 11 0 list 10 0 11 0 list 10 0 5 0 list 16 1219 1 1219 list 16 0 0 1034 list 16 0 0 1034 list 16 0 0 854 list 16 0 0 1218 list 16 0 0 1034 list 16 0 0 1034 list 16 0 0 854 list 25 324 18 18 list 25 121 11 11 list 25 121 11 11 list 25 25 5 5 list 25 361 19 19 list 25 121 11 11 list 25 121 11 11 list 25 25 5 5 list 30 21942 18 1219 list 30 11374 11 1034 list 30 11374 11 1034 list 30 4270 5 854 list 30 23142 19 1218 list 30 11374 11 1034 list 30 11374 11 1034 list 30 4270 5 854 list 233 1485961 1219 1219 list 233 1069156 1034 1034 list 233 1069156 1034 1034 list 233 729316 854 854 list 233 1483524 1218 1218 list 233 1069156 1034 1034 list 233 1069156 1034 1034 list 233 729316 854 854 2822577386351 2822577386352 2822577387571 2822577387589 2822577387590 2822577387682 2822577387774 2822577386351 0 0 [ 1] -0.9440567 2822577386351 0 0 [ 1] -0.9440567 scf energy -1.02177241463266 0.375302907801333 2822577386351 2822577386351 2822577386351 [ 1] -0.9440567 escf- ... 0.375302907801617 escf- ... -1.88811334095569 0.491038018521418 @CHECKOUT-I, Total execution time : 5.8400 seconds. 9.50 seconds walltime passed --executable xint finished with status 0 --invoking executable dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2020-07-04 22:22:07 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aug-cc-pCVDZ calc=CCSD mem=22GB iface=cfour core=corr cctol=9 ccmaxit=999 dens=3 scfmaxit=9999 scfiguess=ao scftype=ROHF rest=2 mult=1 geom H H 1 R R=2.1700 unit=angstroms Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pcvdz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=999 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=9 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off csapprox=off dboc=off dendec=cholesky dens=3 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=cfour intalg=auto itol=13 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=22gb molden=on mpitasks=1 mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=2 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfguessdens= scfiguess=ao scflshift=off scfmaxit=9999 scftype=rohf scftol=9 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-07-04 22:22:07 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.1834E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 8917.8 Number of intermediates: 282 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 144.5 ************************ 2020-07-04 22:22:07 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of8917.8 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 1 Number of beta electrons: 1 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 36 Number of 2 -fold excitations: 1219 Total number of configurations: 1256 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 107.2 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 466.3465 746.3987 Integer: 6.7228 Total: 473.0692 753.1215 ************************ 2020-07-04 22:22:08 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.1834E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 8917.8 Number of intermediates: 282 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 144.5 ************************ 2020-07-04 22:22:08 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of8917.8 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 1 Number of beta electrons: 1 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 36 Number of 2 -fold excitations: 1219 Total number of configurations: 1256 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 107.2 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 466.3465 746.3987 Integer: 6.7228 Total: 473.0692 753.1215 ************************ 2020-07-04 22:22:08 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 4 Allocation of 746.4 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 1 Number of beta electrons: 1 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 36 Number of 2-fold excitations: 1219 Total number of determinants: 1256 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 107.2 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -1.021772414633 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.31843729 CPU time [min]: 0.229 Wall time [min]: 0.176 Iteration 1 CC energy: -1.06178521 Energy decrease: 0.04001280 ====================================================================== Norm of residual vector: 0.10466233 CPU time [min]: 0.301 Wall time [min]: 0.210 Iteration 2 CC energy: -1.07292497 Energy decrease: 0.01113976 ====================================================================== Norm of residual vector: 0.03604018 CPU time [min]: 0.373 Wall time [min]: 0.243 Iteration 3 CC energy: -1.08035896 Energy decrease: 0.00743399 ====================================================================== Norm of residual vector: 0.00907459 CPU time [min]: 0.444 Wall time [min]: 0.277 Iteration 4 CC energy: -1.08022944 Energy decrease: 0.00012951 ====================================================================== Norm of residual vector: 0.00159461 CPU time [min]: 0.515 Wall time [min]: 0.310 Iteration 5 CC energy: -1.08040252 Energy decrease: 0.00017307 ====================================================================== Norm of residual vector: 0.00030120 CPU time [min]: 0.586 Wall time [min]: 0.344 Iteration 6 CC energy: -1.08037970 Energy decrease: 0.00002282 ====================================================================== Norm of residual vector: 0.00004374 CPU time [min]: 0.657 Wall time [min]: 0.377 Iteration 7 CC energy: -1.08037741 Energy decrease: 0.00000228 ====================================================================== Norm of residual vector: 0.00000772 CPU time [min]: 0.728 Wall time [min]: 0.411 Iteration 8 CC energy: -1.08037811 Energy decrease: 0.00000070 ====================================================================== Norm of residual vector: 0.00000159 CPU time [min]: 0.800 Wall time [min]: 0.444 Iteration 9 CC energy: -1.08037800 Energy decrease: 0.00000011 ====================================================================== Norm of residual vector: 0.00000030 CPU time [min]: 0.871 Wall time [min]: 0.478 Iteration 10 CC energy: -1.08037801 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 0.942 Wall time [min]: 0.511 Iteration 11 CC energy: -1.08037801 Energy decrease: 3.4372E-09 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 1.013 Wall time [min]: 0.545 Iteration 12 CC energy: -1.08037801 Energy decrease: 1.0506E-09 ====================================================================== Norm of residual vector: 1.6199E-09 CPU time [min]: 1.084 Wall time [min]: 0.578 Iteration 13 CC energy: -1.08037801 Energy decrease: 8.3447E-11 ====================================================================== Norm of residual vector: 2.9315E-10 CPU time [min]: 1.156 Wall time [min]: 0.612 Iteration 14 CC energy: -1.08037801 Energy decrease: 1.1881E-11 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -1.080378012646 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.31845311 CPU time [min]: 1.220 Wall time [min]: 0.637 Iteration 1 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.13633246 CPU time [min]: 1.284 Wall time [min]: 0.661 Iteration 2 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03361076 CPU time [min]: 1.348 Wall time [min]: 0.686 Iteration 3 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00627376 CPU time [min]: 1.412 Wall time [min]: 0.710 Iteration 4 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00114284 CPU time [min]: 1.477 Wall time [min]: 0.735 Iteration 5 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00014605 CPU time [min]: 1.541 Wall time [min]: 0.760 Iteration 6 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002233 CPU time [min]: 1.606 Wall time [min]: 0.785 Iteration 7 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000380 CPU time [min]: 1.670 Wall time [min]: 0.810 Iteration 8 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000079 CPU time [min]: 1.734 Wall time [min]: 0.834 Iteration 9 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000018 CPU time [min]: 1.798 Wall time [min]: 0.859 Iteration 10 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 1.863 Wall time [min]: 0.883 Iteration 11 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 1.927 Wall time [min]: 0.908 Iteration 12 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.5222E-09 CPU time [min]: 1.991 Wall time [min]: 0.933 Iteration 13 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.6302E-10 CPU time [min]: 2.055 Wall time [min]: 0.957 Iteration 14 CI energy: -1.08037801 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -1.080378012646 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: -1.080378012652 ************************ 2020-07-04 22:23:58 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 --invoking executable xdens CCSD density and intermediates are calculated. Unrelaxed density is calculated enter routine DINTERF to read densities generated from external sources two-particle density matrices G(Ij,Kl) 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 19 30 41 46 65 76 87 1 19 30 41 46 65 76 87 0 0 0 0 0 0 0 0 1 1 G(Ij,Kl) i,j,k,l @PUTLST-F, Error reading list [ 1,113] Distribution 1 requested, but only 0 are available. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xdens finished with status 1