--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 五日 週日 十二時一 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=ON 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 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 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 0.02000 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 : 0.5400 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 : 0.0900 seconds. 0.00 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 : 0.0800 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 : 0.0700 seconds. 0.25 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 2874203179375 2874203179376 2874203180595 2874203180613 2874203180614 2874203180706 2874203180798 2874203179375 0 0 [ 1] -0.9440567 2874203179375 0 0 [ 1] -0.9440567 scf energy -1.02177241463266 0.375302907801333 2874203179375 2874203179375 2874203179375 [ 1] -0.9440567 escf- ... 0.375302907801617 escf- ... -1.88811334095569 0.491038018521418 itot is 0 using old mrcc fort.57 fort.56 2 1 0 0 1 3 0 1 0 1 1 1 0 0 0 11 0 0 0.08560 0 13351 ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag, CS ,spatial, HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem @CHECKOUT-I, Total execution time : 5.9000 seconds. 9.25 seconds walltime passed --executable xint finished with status 0 --invoking executable dmrcc --executable dmrcc finished with status 127